From 896a8e03772f445a29bb41371d2ff28b036866ac Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Fri, 27 Mar 2026 16:42:57 -0700 Subject: [PATCH 1/3] update: add energy, ethnalpy corrections --- dist/js/schema/core/reusable/band_gap.json | 1 + dist/js/schema/core/reusable/energy.json | 1 + dist/js/schema/definitions/units.json | 1 + dist/js/schema/element.json | 1 + .../elemental/ionization_potential.json | 1 + .../properties_directory/enum_options.json | 2 + .../non_scalar/average_potential_profile.json | 1 + .../non_scalar/band_gaps.json | 1 + .../non_scalar/band_structure.json | 1 + .../non_scalar/density_of_states.json | 1 + .../non_scalar/potential_profile.json | 1 + .../non_scalar/reaction_energy_profile.json | 1 + .../total_energy_contributions.json | 1 + .../scalar/electron_affinity.json | 1 + .../scalar/fermi_energy.json | 1 + .../scalar/formation_energy.json | 1 + .../scalar/homo_energy.json | 1 + .../scalar/ionization_potential.json | 1 + .../scalar/lumo_energy.json | 1 + .../scalar/reaction_energy_barrier.json | 1 + .../scalar/surface_energy.json | 1 + .../scalar/thermal_correction_to_energy.json | 43 +++ .../thermal_correction_to_enthalpy.json | 43 +++ .../scalar/total_energy.json | 1 + .../scalar/valence_band_offset.json | 1 + .../scalar/zero_point_energy.json | 1 + dist/js/schema/property/holder.json | 100 +++++ dist/js/schemas.json | 2 +- dist/js/types.d.ts | 98 +++-- manifest/properties.yaml | 12 + schema/definitions/units.json | 1 + schema/properties_directory/enum_options.json | 2 + .../scalar/thermal_correction_to_energy.json | 21 + .../thermal_correction_to_enthalpy.json | 21 + schema/property/holder.json | 6 + src/py/mat3ra/esse/data/properties.py | 4 +- src/py/mat3ra/esse/data/schemas.py | 2 +- .../esse/models/core/reusable/band_gap.py | 1 + .../esse/models/core/reusable/energy.py | 1 + src/py/mat3ra/esse/models/element.py | 1 + .../mat3ra/esse/models/material/__init__.py | 24 +- .../point_defect/interstitial.py | 54 +-- .../point_defect/substitutional.py | 54 +-- .../zero_dimensional/point_defect/vacancy.py | 24 +- .../three_dimensional/ideal_crystal.py | 24 +- .../two_dimensional/nanoribbon.py | 84 ++-- .../two_dimensional/nanotape.py | 54 +-- .../two_dimensional/slab.py | 54 +-- .../slab_strained_supercell.py | 54 +-- .../zero_dimensional/point_defect_site.py | 24 +- .../auxiliary/zero_dimensional/void_region.py | 24 +- .../entities/core/two_dimensional/vacuum.py | 24 +- .../three_dimensional/strained_non_uniform.py | 24 +- .../three_dimensional/strained_uniform.py | 24 +- .../reusable/three_dimensional/supercell.py | 24 +- .../slab_stack_configuration.py | 84 ++-- .../operations/core/modifications/perturb.py | 24 +- .../elemental/ionization_potential.py | 1 + .../properties_directory/enum_options.py | 2 + .../non_scalar/average_potential_profile.py | 1 + .../non_scalar/band_gaps.py | 1 + .../non_scalar/band_structure.py | 1 + .../non_scalar/density_of_states.py | 1 + .../heat_capacity_cv_contributions.py | 62 +++ .../non_scalar/phonon_dispersions.py | 4 +- .../non_scalar/phonon_dos.py | 4 +- .../non_scalar/potential_profile.py | 1 + .../non_scalar/reaction_energy_profile.py | 1 + .../non_scalar/thermal_corrections.py | 56 +++ .../non_scalar/total_energy_contributions.py | 57 +-- .../non_scalar/total_entropy_contributions.py | 62 +++ .../non_scalar/vibrational_spectrum.py | 4 +- .../scalar/electron_affinity.py | 1 + .../scalar/fermi_energy.py | 1 + .../scalar/formation_energy.py | 1 + .../scalar/heat_capacity_cv.py | 23 ++ .../scalar/homo_energy.py | 5 +- .../scalar/ionization_potential.py | 5 +- .../scalar/lumo_energy.py | 5 +- .../scalar/reaction_energy_barrier.py | 5 +- .../scalar/surface_energy.py | 5 +- .../scalar/thermal_correction_to_energy.py | 35 ++ .../scalar/thermal_correction_to_enthalpy.py | 35 ++ .../scalar/total_energy.py | 5 +- .../scalar/total_entropy.py | 23 ++ .../scalar/valence_band_offset.py | 5 +- .../scalar/zero_point_energy.py | 5 +- .../structural/molecular_pattern.py | 8 +- .../workflow/convergence/ionic.py | 4 +- src/py/mat3ra/esse/models/property/holder.py | 360 +++++++++++------- .../esse/models/property/proto_holder.py | 4 +- 91 files changed, 1267 insertions(+), 587 deletions(-) create mode 100644 dist/js/schema/properties_directory/scalar/thermal_correction_to_energy.json create mode 100644 dist/js/schema/properties_directory/scalar/thermal_correction_to_enthalpy.json create mode 100644 schema/properties_directory/scalar/thermal_correction_to_energy.json create mode 100644 schema/properties_directory/scalar/thermal_correction_to_enthalpy.json create mode 100644 src/py/mat3ra/esse/models/properties_directory/non_scalar/heat_capacity_cv_contributions.py create mode 100644 src/py/mat3ra/esse/models/properties_directory/non_scalar/thermal_corrections.py create mode 100644 src/py/mat3ra/esse/models/properties_directory/non_scalar/total_entropy_contributions.py create mode 100644 src/py/mat3ra/esse/models/properties_directory/scalar/heat_capacity_cv.py create mode 100644 src/py/mat3ra/esse/models/properties_directory/scalar/thermal_correction_to_energy.py create mode 100644 src/py/mat3ra/esse/models/properties_directory/scalar/thermal_correction_to_enthalpy.py create mode 100644 src/py/mat3ra/esse/models/properties_directory/scalar/total_entropy.py diff --git a/dist/js/schema/core/reusable/band_gap.json b/dist/js/schema/core/reusable/band_gap.json index a4c5773ee..c656c418d 100644 --- a/dist/js/schema/core/reusable/band_gap.json +++ b/dist/js/schema/core/reusable/band_gap.json @@ -50,6 +50,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/core/reusable/energy.json b/dist/js/schema/core/reusable/energy.json index 65198a6c0..4a93e1840 100644 --- a/dist/js/schema/core/reusable/energy.json +++ b/dist/js/schema/core/reusable/energy.json @@ -16,6 +16,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/definitions/units.json b/dist/js/schema/definitions/units.json index 21c00426f..360b69642 100644 --- a/dist/js/schema/definitions/units.json +++ b/dist/js/schema/definitions/units.json @@ -45,6 +45,7 @@ }, "energy": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/element.json b/dist/js/schema/element.json index 5332872f4..1a9c6048f 100644 --- a/dist/js/schema/element.json +++ b/dist/js/schema/element.json @@ -202,6 +202,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/elemental/ionization_potential.json b/dist/js/schema/properties_directory/elemental/ionization_potential.json index 8548320d0..6b76040a7 100644 --- a/dist/js/schema/properties_directory/elemental/ionization_potential.json +++ b/dist/js/schema/properties_directory/elemental/ionization_potential.json @@ -16,6 +16,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/enum_options.json b/dist/js/schema/properties_directory/enum_options.json index e2026b8f5..8e89ef09c 100644 --- a/dist/js/schema/properties_directory/enum_options.json +++ b/dist/js/schema/properties_directory/enum_options.json @@ -28,6 +28,8 @@ "pressure", "reaction_energy_barrier", "surface_energy", + "thermal_correction_to_energy", + "thermal_correction_to_enthalpy", "total_energy", "total_force", "valence_band_offset", diff --git a/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json b/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json index 314e14106..42f5d82d7 100644 --- a/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json +++ b/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json @@ -61,6 +61,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/non_scalar/band_gaps.json b/dist/js/schema/properties_directory/non_scalar/band_gaps.json index a584a0db7..2edb40d38 100644 --- a/dist/js/schema/properties_directory/non_scalar/band_gaps.json +++ b/dist/js/schema/properties_directory/non_scalar/band_gaps.json @@ -67,6 +67,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/non_scalar/band_structure.json b/dist/js/schema/properties_directory/non_scalar/band_structure.json index 3a53e538a..e16d02cdc 100644 --- a/dist/js/schema/properties_directory/non_scalar/band_structure.json +++ b/dist/js/schema/properties_directory/non_scalar/band_structure.json @@ -55,6 +55,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/non_scalar/density_of_states.json b/dist/js/schema/properties_directory/non_scalar/density_of_states.json index 6f48ed21a..068169d5a 100644 --- a/dist/js/schema/properties_directory/non_scalar/density_of_states.json +++ b/dist/js/schema/properties_directory/non_scalar/density_of_states.json @@ -29,6 +29,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/non_scalar/potential_profile.json b/dist/js/schema/properties_directory/non_scalar/potential_profile.json index c6bec7df0..3a47de884 100644 --- a/dist/js/schema/properties_directory/non_scalar/potential_profile.json +++ b/dist/js/schema/properties_directory/non_scalar/potential_profile.json @@ -49,6 +49,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json b/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json index 75b74534b..7284a3496 100644 --- a/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json +++ b/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json @@ -49,6 +49,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json b/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json index e3f1ee200..811d64c9d 100644 --- a/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json +++ b/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json @@ -280,6 +280,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/scalar/electron_affinity.json b/dist/js/schema/properties_directory/scalar/electron_affinity.json index 4a9265995..08520f62a 100644 --- a/dist/js/schema/properties_directory/scalar/electron_affinity.json +++ b/dist/js/schema/properties_directory/scalar/electron_affinity.json @@ -19,6 +19,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/scalar/fermi_energy.json b/dist/js/schema/properties_directory/scalar/fermi_energy.json index 7b0ff1f0b..b03fd123d 100644 --- a/dist/js/schema/properties_directory/scalar/fermi_energy.json +++ b/dist/js/schema/properties_directory/scalar/fermi_energy.json @@ -19,6 +19,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/scalar/formation_energy.json b/dist/js/schema/properties_directory/scalar/formation_energy.json index d1f7184cf..f74656a2c 100644 --- a/dist/js/schema/properties_directory/scalar/formation_energy.json +++ b/dist/js/schema/properties_directory/scalar/formation_energy.json @@ -19,6 +19,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/scalar/homo_energy.json b/dist/js/schema/properties_directory/scalar/homo_energy.json index da09d4e78..b00a059dc 100644 --- a/dist/js/schema/properties_directory/scalar/homo_energy.json +++ b/dist/js/schema/properties_directory/scalar/homo_energy.json @@ -19,6 +19,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/scalar/ionization_potential.json b/dist/js/schema/properties_directory/scalar/ionization_potential.json index a64e3c13b..a40666305 100644 --- a/dist/js/schema/properties_directory/scalar/ionization_potential.json +++ b/dist/js/schema/properties_directory/scalar/ionization_potential.json @@ -19,6 +19,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/scalar/lumo_energy.json b/dist/js/schema/properties_directory/scalar/lumo_energy.json index 30841522a..a7b2708f3 100644 --- a/dist/js/schema/properties_directory/scalar/lumo_energy.json +++ b/dist/js/schema/properties_directory/scalar/lumo_energy.json @@ -19,6 +19,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json b/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json index 1de4d3a19..3361a576b 100644 --- a/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json +++ b/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json @@ -19,6 +19,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/scalar/surface_energy.json b/dist/js/schema/properties_directory/scalar/surface_energy.json index 5ef3f679c..c7b518d6c 100644 --- a/dist/js/schema/properties_directory/scalar/surface_energy.json +++ b/dist/js/schema/properties_directory/scalar/surface_energy.json @@ -19,6 +19,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/scalar/thermal_correction_to_energy.json b/dist/js/schema/properties_directory/scalar/thermal_correction_to_energy.json new file mode 100644 index 000000000..4c9632dd4 --- /dev/null +++ b/dist/js/schema/properties_directory/scalar/thermal_correction_to_energy.json @@ -0,0 +1,43 @@ +{ + "$id": "properties-directory/scalar/thermal-correction-to-energy", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thermal correction to energy property schema", + "type": "object", + "required": [ + "name", + "units", + "value" + ], + "properties": { + "name": { + "enum": [ + "thermal_correction_to_energy" + ], + "type": "string" + }, + "units": { + "oneOf": [ + { + "enum": [ + "kcal/mol", + "kJ/mol", + "eV", + "J/mol", + "hartree", + "cm-1", + "Ry", + "eV/atom" + ] + }, + { + "enum": [ + "eV/A^2" + ] + } + ] + }, + "value": { + "type": "number" + } + } +} \ No newline at end of file diff --git a/dist/js/schema/properties_directory/scalar/thermal_correction_to_enthalpy.json b/dist/js/schema/properties_directory/scalar/thermal_correction_to_enthalpy.json new file mode 100644 index 000000000..5da21aa96 --- /dev/null +++ b/dist/js/schema/properties_directory/scalar/thermal_correction_to_enthalpy.json @@ -0,0 +1,43 @@ +{ + "$id": "properties-directory/scalar/thermal-correction-to-enthalpy", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thermal correction to enthalpy property schema", + "type": "object", + "required": [ + "name", + "units", + "value" + ], + "properties": { + "name": { + "enum": [ + "thermal_correction_to_enthalpy" + ], + "type": "string" + }, + "units": { + "oneOf": [ + { + "enum": [ + "kcal/mol", + "kJ/mol", + "eV", + "J/mol", + "hartree", + "cm-1", + "Ry", + "eV/atom" + ] + }, + { + "enum": [ + "eV/A^2" + ] + } + ] + }, + "value": { + "type": "number" + } + } +} \ No newline at end of file diff --git a/dist/js/schema/properties_directory/scalar/total_energy.json b/dist/js/schema/properties_directory/scalar/total_energy.json index aaa063578..b43e30a89 100644 --- a/dist/js/schema/properties_directory/scalar/total_energy.json +++ b/dist/js/schema/properties_directory/scalar/total_energy.json @@ -19,6 +19,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/scalar/valence_band_offset.json b/dist/js/schema/properties_directory/scalar/valence_band_offset.json index 0464d0529..0c2e94f79 100644 --- a/dist/js/schema/properties_directory/scalar/valence_band_offset.json +++ b/dist/js/schema/properties_directory/scalar/valence_band_offset.json @@ -19,6 +19,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/properties_directory/scalar/zero_point_energy.json b/dist/js/schema/properties_directory/scalar/zero_point_energy.json index 668d6182a..5ed284995 100644 --- a/dist/js/schema/properties_directory/scalar/zero_point_energy.json +++ b/dist/js/schema/properties_directory/scalar/zero_point_energy.json @@ -19,6 +19,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schema/property/holder.json b/dist/js/schema/property/holder.json index 3a8946b6d..6e440a72c 100644 --- a/dist/js/schema/property/holder.json +++ b/dist/js/schema/property/holder.json @@ -38,6 +38,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -79,6 +80,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -147,6 +149,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -188,6 +191,91 @@ "oneOf": [ { "enum": [ + "kcal/mol", + "kJ/mol", + "eV", + "J/mol", + "hartree", + "cm-1", + "Ry", + "eV/atom" + ] + }, + { + "enum": [ + "eV/A^2" + ] + } + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thermal correction to energy property schema", + "type": "object", + "required": [ + "name", + "units", + "value" + ], + "properties": { + "name": { + "enum": [ + "thermal_correction_to_energy" + ], + "type": "string" + }, + "units": { + "oneOf": [ + { + "enum": [ + "kcal/mol", + "kJ/mol", + "eV", + "J/mol", + "hartree", + "cm-1", + "Ry", + "eV/atom" + ] + }, + { + "enum": [ + "eV/A^2" + ] + } + ] + }, + "value": { + "type": "number" + } + } + }, + { + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thermal correction to enthalpy property schema", + "type": "object", + "required": [ + "name", + "units", + "value" + ], + "properties": { + "name": { + "enum": [ + "thermal_correction_to_enthalpy" + ], + "type": "string" + }, + "units": { + "oneOf": [ + { + "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -229,6 +317,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -300,6 +389,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -341,6 +431,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -382,6 +473,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -423,6 +515,7 @@ "oneOf": [ { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -548,6 +641,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -664,6 +758,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -1102,6 +1197,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -1266,6 +1362,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -1455,6 +1552,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -1534,6 +1632,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", @@ -2037,6 +2136,7 @@ }, "units": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/dist/js/schemas.json b/dist/js/schemas.json index 4a8d6365b..b37d687e8 100644 --- a/dist/js/schemas.json +++ b/dist/js/schemas.json @@ -1 +1 @@ -[{"$id":"apse/db/materials-project/2025.9.25/summary","$schema":"http://json-schema.org/draft-07/schema#","title":"Materials Project Schema","description":"JSON schema for Materials Project API summary endpoint 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The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}}},{"$id":"apse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","type":"object","additionalProperties":false,"properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. 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Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","anyOf":[{"properties":{"celldm":{"type":"array","minItems":6,"maxItems":6,"items":{"type":"number"}}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"required":["ibrav","nat","ntyp","ecutwfc"],"additionalProperties":false,"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. 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Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. 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Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.","items":{"type":"number"}},"angle2":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.","items":{"type":"number"}},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","maxItems":3,"minItems":3,"items":{"type":"number","default":0}},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). 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NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. 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Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","anyOf":[{"properties":{"celldm":{"type":"array","minItems":6,"maxItems":6,"items":{"type":"number"}}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"required":["ibrav","nat","ntyp","ecutwfc"],"additionalProperties":false,"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials."},"nr1":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr2":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr3":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr1s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr2s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr3s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). 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If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","minItems":3,"maxItems":3,"items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}]}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.","items":{"type":"number"}},"angle2":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.","items":{"type":"number"}},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","maxItems":3,"minItems":3,"items":{"type":"number","default":0}},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}}},"&ELECTRONS":{"$schema":"http://json-schema.org/draft-07/schema#","title":"electrons schema","type":"object","additionalProperties":false,"properties":{"electron_maxstep":{"type":"integer","default":100,"description":"maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops."},"exx_maxstep":{"type":"integer","default":100,"description":"maximum number of outer iterations in a scf calculation with exact exchange."},"scf_must_converge":{"type":"boolean","default":true,"description":"If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care."},"conv_thr":{"type":"number"},"adaptive_thr":{"type":"boolean","default":false,"description":"If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX."},"conv_thr_init":{"type":"number","description":"When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle."},"conv_thr_multi":{"type":"number","description":"When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )"},"mixing_mode":{"type":"string","enum":["plain","TF","local-TF"],"default":"plain"},"mixing_beta":{"type":"number","description":"mixing factor for self-consistency"},"mixing_ndim":{"type":"integer","default":8,"description":"number of iterations used in mixing scheme"},"mixing_fixed_ns":{"type":"integer","default":0,"description":"For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term )."},"diagonalization":{"type":"string","enum":["david","cg","ppcg","paro","ParO","rmm-davidson","rmm-paro"],"default":"david"},"diago_thr_init":{"type":"number","description":"Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence)."},"diago_cg_maxiter":{"type":"integer","description":"For conjugate gradient diagonalization: max number of iterations"},"diago_ppcg_maxiter":{"type":"integer","description":"For ppcg diagonalization: max number of iterations"},"diago_david_ndim":{"type":"integer","default":2,"description":"For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_ndim":{"type":"integer","default":4,"description":"For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed)."},"diago_rmm_conv":{"type":"boolean","default":false,"description":"If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. 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Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"type":{"const":"subworkflow","description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"isMultiMaterial":{"description":"Defines whether the workflow is for a multi-material simulation","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}},"application":{"description":"information about the main application used for workflow categorization by application in standata.","type":"object","properties":{"name":{"description":"name of the application","type":"string"}}},"tags":{"description":"tags for the workflow","type":"array","items":{"type":"string"}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}] \ No newline at end of file diff --git a/dist/js/types.d.ts b/dist/js/types.d.ts index 3b0c4e7eb..065f3819c 100644 --- a/dist/js/types.d.ts +++ b/dist/js/types.d.ts @@ -4727,7 +4727,7 @@ export interface BandGapSchema { eigenvalueValence?: number; spin?: number; type: "direct" | "indirect"; - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; value: number; } /** Schema dist/js/schema/core/reusable/categories.json */ @@ -4969,7 +4969,7 @@ export interface DielectricTensor { /** Schema dist/js/schema/core/reusable/energy.json */ export interface EnergySchema { name: string; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } /** Schema dist/js/schema/core/reusable/energy_accuracy_levels.json */ @@ -5117,7 +5117,7 @@ export interface ElementSchema { value: number; } | { name: "ionization_potential"; - units: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; value: number; })[]; } @@ -46895,7 +46895,7 @@ export interface Electronegativity { /** Schema dist/js/schema/properties_directory/elemental/ionization_potential.json */ export interface IonizationPotentialElementalPropertySchema { name: "ionization_potential"; - units: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; value: number; } /** Schema dist/js/schema/properties_directory/enum_options.json */ @@ -46913,7 +46913,7 @@ export type PropertyType = "scalar" | "non-scalar" | "tensor" | "object"; * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema * via the `definition` "ScalarPropertyEnum". */ -export type ScalarPropertyEnum = "fermi_energy" | "homo_energy" | "ionization_potential" | "lumo_energy" | "pressure" | "reaction_energy_barrier" | "surface_energy" | "total_energy" | "total_force" | "valence_band_offset" | "zero_point_energy"; +export type ScalarPropertyEnum = "fermi_energy" | "homo_energy" | "ionization_potential" | "lumo_energy" | "pressure" | "reaction_energy_barrier" | "surface_energy" | "thermal_correction_to_energy" | "thermal_correction_to_enthalpy" | "total_energy" | "total_force" | "valence_band_offset" | "zero_point_energy"; /** * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema * via the `definition` "NonScalarPropertyEnum". @@ -46969,7 +46969,7 @@ export interface AveragePotentialProfilePropertySchema { /** * units for an axis */ - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; }; name: "average_potential_profile"; /** @@ -47009,7 +47009,7 @@ export interface BandGapsPropertySchema { eigenvalueValence?: number; spin?: number; type: "direct" | "indirect"; - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; value: number; }[]; eigenvalues?: { @@ -47048,7 +47048,7 @@ export interface BandStructurePropertySchema { /** * units for an axis */ - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; }; name: "band_structure"; /** @@ -47100,7 +47100,7 @@ export interface DensityOfStatesPropertySchema { /** * units for an axis */ - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; }; yAxis: { /** @@ -47392,7 +47392,7 @@ export interface PotentialProfilePropertySchema { /** * units for an axis */ - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; }; name: "potential_profile"; /** @@ -47421,7 +47421,7 @@ export interface ReactionEnergyProfilePropertySchema { /** * units for an axis */ - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; }; name: "reaction_energy_profile"; /** @@ -47541,7 +47541,7 @@ export interface TotalEnergyContributionsPropertySchema { value: number; }; name: "total_energy_contributions"; - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; } /** Schema dist/js/schema/properties_directory/non_scalar/vibrational_spectrum.json */ export interface VibrationalSpectrumPropertySchema { @@ -50272,37 +50272,37 @@ export interface HubbardParametersReusableSchema { /** Schema dist/js/schema/properties_directory/scalar/electron_affinity.json */ export interface ElectronAffinityPropertySchema { name: "electron_affinity"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } /** Schema dist/js/schema/properties_directory/scalar/fermi_energy.json */ export interface FermiEnergyPropertySchema { name: "fermi_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } /** Schema dist/js/schema/properties_directory/scalar/formation_energy.json */ export interface FormationEnergyPropertySchema { name: "formation_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } /** Schema dist/js/schema/properties_directory/scalar/homo_energy.json */ export interface HOMOEnergyPropertySchema { name: "homo_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } /** Schema dist/js/schema/properties_directory/scalar/ionization_potential.json */ export interface IonizationPotentialScalarPropertySchema { name: "ionization_potential"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } /** Schema dist/js/schema/properties_directory/scalar/lumo_energy.json */ export interface LUMOEnergyPropertySchema { name: "lumo_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } /** Schema dist/js/schema/properties_directory/scalar/pressure.json */ @@ -50317,19 +50317,31 @@ export interface PressurePropertySchema { /** Schema dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json */ export interface ReactionEnergyBarrierPropertySchema { name: "reaction_energy_barrier"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } /** Schema dist/js/schema/properties_directory/scalar/surface_energy.json */ export interface SurfaceEnergyPropertySchema { name: "surface_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + value: number; +} +/** Schema dist/js/schema/properties_directory/scalar/thermal_correction_to_energy.json */ +export interface ThermalCorrectionToEnergyPropertySchema { + name: "thermal_correction_to_energy"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + value: number; +} +/** Schema dist/js/schema/properties_directory/scalar/thermal_correction_to_enthalpy.json */ +export interface ThermalCorrectionToEnthalpyPropertySchema { + name: "thermal_correction_to_enthalpy"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } /** Schema dist/js/schema/properties_directory/scalar/total_energy.json */ export interface TotalEnergyPropertySchema { name: "total_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } /** Schema dist/js/schema/properties_directory/scalar/total_force.json */ @@ -50341,13 +50353,13 @@ export interface TotalForcesPropertySchema { /** Schema dist/js/schema/properties_directory/scalar/valence_band_offset.json */ export interface ValenceBandOffsetPropertySchema { name: "valence_band_offset"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } /** Schema dist/js/schema/properties_directory/scalar/zero_point_energy.json */ export interface ZeroPointEnergyPropertySchema { name: "zero_point_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } /** Schema dist/js/schema/properties_directory/structural/atomic_forces.json */ @@ -50972,11 +50984,11 @@ export interface PropertyHolderSchema { */ data: { name: "valence_band_offset"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } | { name: "zero_point_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } | { name: "pressure"; @@ -50984,15 +50996,23 @@ export interface PropertyHolderSchema { value: number; } | { name: "reaction_energy_barrier"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } | { name: "surface_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + value: number; + } | { + name: "thermal_correction_to_energy"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + value: number; + } | { + name: "thermal_correction_to_enthalpy"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } | { name: "total_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } | { name: "total_force"; @@ -51000,19 +51020,19 @@ export interface PropertyHolderSchema { value: number; } | { name: "fermi_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } | { name: "homo_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } | { name: "ionization_potential"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } | { name: "lumo_energy"; - units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; + units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2"; value: number; } | { /** @@ -51049,7 +51069,7 @@ export interface PropertyHolderSchema { eigenvalueValence?: number; spin?: number; type: "direct" | "indirect"; - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; value: number; }[]; eigenvalues?: { @@ -51086,7 +51106,7 @@ export interface PropertyHolderSchema { /** * units for an axis */ - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; }; name: "band_structure"; /** @@ -51225,7 +51245,7 @@ export interface PropertyHolderSchema { value: number; }; name: "total_energy_contributions"; - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; } | { xAxis: { /** @@ -51272,7 +51292,7 @@ export interface PropertyHolderSchema { /** * units for an axis */ - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; }; name: "potential_profile"; /** @@ -51326,7 +51346,7 @@ export interface PropertyHolderSchema { /** * units for an axis */ - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; }; name: "reaction_energy_profile"; /** @@ -51343,7 +51363,7 @@ export interface PropertyHolderSchema { /** * units for an axis */ - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; }; yAxis: { /** @@ -51535,7 +51555,7 @@ export interface PropertyHolderSchema { /** * units for an axis */ - units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; + units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom"; }; name: "average_potential_profile"; /** diff --git a/manifest/properties.yaml b/manifest/properties.yaml index 3526f666d..2066b424b 100644 --- a/manifest/properties.yaml +++ b/manifest/properties.yaml @@ -59,6 +59,18 @@ zero_point_energy: schemaId: properties-directory/scalar/zero-point-energy isResult: true +thermal_correction_to_energy: + defaults: + units: kcal/mol + schemaId: properties-directory/scalar/thermal-correction-to-energy + isResult: true + +thermal_correction_to_enthalpy: + defaults: + units: kcal/mol + schemaId: properties-directory/scalar/thermal-correction-to-enthalpy + isResult: true + reaction_energy_barrier: defaults: units: eV diff --git a/schema/definitions/units.json b/schema/definitions/units.json index 9b6521fd3..f614e7034 100644 --- a/schema/definitions/units.json +++ b/schema/definitions/units.json @@ -45,6 +45,7 @@ }, "energy": { "enum": [ + "kcal/mol", "kJ/mol", "eV", "J/mol", diff --git a/schema/properties_directory/enum_options.json b/schema/properties_directory/enum_options.json index b06d915f9..c2c372107 100644 --- a/schema/properties_directory/enum_options.json +++ b/schema/properties_directory/enum_options.json @@ -28,6 +28,8 @@ "pressure", "reaction_energy_barrier", "surface_energy", + "thermal_correction_to_energy", + "thermal_correction_to_enthalpy", "total_energy", "total_force", "valence_band_offset", diff --git a/schema/properties_directory/scalar/thermal_correction_to_energy.json b/schema/properties_directory/scalar/thermal_correction_to_energy.json new file mode 100644 index 000000000..13faa4f5c --- /dev/null +++ b/schema/properties_directory/scalar/thermal_correction_to_energy.json @@ -0,0 +1,21 @@ +{ + "$id": "properties-directory/scalar/thermal-correction-to-energy", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thermal correction to energy property schema", + "type": "object", + "allOf": [ + { + "$ref": "../../core/reusable/energy.json" + } + ], + "properties": { + "name": { + "enum": [ + "thermal_correction_to_energy" + ] + } + }, + "required": [ + "name" + ] +} diff --git a/schema/properties_directory/scalar/thermal_correction_to_enthalpy.json b/schema/properties_directory/scalar/thermal_correction_to_enthalpy.json new file mode 100644 index 000000000..82f171432 --- /dev/null +++ b/schema/properties_directory/scalar/thermal_correction_to_enthalpy.json @@ -0,0 +1,21 @@ +{ + "$id": "properties-directory/scalar/thermal-correction-to-enthalpy", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "Thermal correction to enthalpy property schema", + "type": "object", + "allOf": [ + { + "$ref": "../../core/reusable/energy.json" + } + ], + "properties": { + "name": { + "enum": [ + "thermal_correction_to_enthalpy" + ] + } + }, + "required": [ + "name" + ] +} diff --git a/schema/property/holder.json b/schema/property/holder.json index 3f9a64a17..7029a7f25 100644 --- a/schema/property/holder.json +++ b/schema/property/holder.json @@ -33,6 +33,12 @@ { "$ref": "../properties_directory/scalar/surface_energy.json" }, + { + "$ref": "../properties_directory/scalar/thermal_correction_to_energy.json" + }, + { + "$ref": "../properties_directory/scalar/thermal_correction_to_enthalpy.json" + }, { "$ref": "../properties_directory/scalar/total_energy.json" }, diff --git a/src/py/mat3ra/esse/data/properties.py b/src/py/mat3ra/esse/data/properties.py index c53bcbaf0..42f258830 100644 --- a/src/py/mat3ra/esse/data/properties.py +++ b/src/py/mat3ra/esse/data/properties.py @@ -1,3 +1,3 @@ import json -PROPERTIES_MANIFEST = json.loads(r'''{"convergence_ionic":{"defaults":{"units":"eV"},"schemaId":"properties-directory/workflow/convergence/ionic","isMonitor":true},"convergence_electronic":{"defaults":{"units":"eV"},"schemaId":"properties-directory/workflow/convergence/electronic","isMonitor":true},"pressure":{"defaults":{"units":"kbar"},"schemaId":"properties-directory/scalar/pressure","isResult":true},"total_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/total-energy","isResult":true},"surface_energy":{"defaults":{"units":"eV/A^2"},"schemaId":"properties-directory/scalar/surface-energy","isResult":true},"fermi_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/fermi-energy","isResult":true},"homo_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/homo-energy","isResult":true},"lumo_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/lumo-energy","isResult":true},"total_force":{"defaults":{"units":"eV/angstrom"},"schemaId":"properties-directory/scalar/total-force","isResult":true},"zero_point_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/zero-point-energy","isResult":true},"reaction_energy_barrier":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/reaction-energy-barrier","isResult":true},"electron_affinity":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/electron-affinity","isResult":true},"ionization_potential":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/ionization-potential","isResult":true},"valence_band_offset":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/valence-band-offset"},"phonon_dos":{"defaults":{"xAxis":{"label":"frequency","units":"cm-1"},"yAxis":{"label":"Phonon DOS","units":"states/cm-1"}},"schemaId":"properties-directory/non-scalar/phonon-dos","isResult":true},"phonon_dispersions":{"defaults":{"xAxis":{"label":"qpoints","units":"crystal"},"yAxis":{"label":"frequency","units":"cm-1"}},"schemaId":"properties-directory/non-scalar/phonon-dispersions","isResult":true},"total_energy_contributions":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/total-energy-contributions","isResult":true},"band_gaps":{"types":["direct","indirect"],"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/band-gaps","isResult":true},"stress_tensor":{"defaults":{"units":"kbar"},"schemaId":"properties-directory/non-scalar/stress-tensor","isResult":true},"band_structure":{"defaults":{"xAxis":{"label":"kpoints","units":"crystal"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/band-structure","isResult":true},"density_of_states":{"defaults":{"xAxis":{"label":"energy","units":"eV"},"yAxis":{"label":"density of states","units":"states/unitcell"}},"schemaId":"properties-directory/non-scalar/density-of-states","isResult":true},"reaction_energy_profile":{"defaults":{"xAxis":{"label":"reaction coordinate"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/reaction-energy-profile","isResult":true},"potential_profile":{"defaults":{"xAxis":{"label":"z coordinate"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/potential-profile","isResult":true},"wavefunction_amplitude":{"defaults":{"xAxis":{"label":"coordinate","units":"angstrom"},"yAxis":{"label":"amplitude"}},"schemaId":"properties-directory/non-scalar/wavefunction-amplitude","isResult":true},"charge_density_profile":{"defaults":{"xAxis":{"label":"z coordinate"},"yAxis":{"label":"charge density","units":"e/A"}},"schemaId":"properties-directory/non-scalar/charge-density-profile","isResult":true},"vibrational_spectrum":{"defaults":{"xAxis":{"label":"wavenumber","units":"cm-1"},"yAxis":{"label":"Absorption coefficient","units":"km/mol"}},"schemaId":"properties-directory/non-scalar/vibrational-spectrum","isResult":true},"file_content":{"schemaId":"properties-directory/non-scalar/file-content","isResult":true},"average_potential_profile":{"defaults":{"xAxis":{"label":"z coordinate","units":"angstrom"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/average-potential-profile","isResult":true},"dielectric_tensor":{"schemaId":"properties-directory/non-scalar/dielectric-tensor","isResult":true},"basis":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/basis"},"lattice":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/lattice"},"atomic_forces":{"defaults":{"units":"eV/angstrom"},"schemaId":"properties-directory/structural/atomic-forces","isResult":true},"atomic_constraints":{"schemaId":"properties-directory/structural/basis/atomic-constraints"},"p-norm":{"schemaId":"properties-directory/structural/p-norm"},"volume":{"defaults":{"units":"angstrom^3"},"schemaId":"properties-directory/structural/volume"},"symmetry":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/symmetry"},"elemental_ratio":{"schemaId":"properties-directory/structural/elemental-ratio"},"density":{"defaults":{"units":"g/cm^3"},"schemaId":"properties-directory/structural/density"},"magnetic_moments":{"defaults":{"units":"uB"},"schemaId":"properties-directory/structural/magnetic-moments","isResult":true},"bonds":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/basis/bonds"},"inchi":{"schemaId":"properties-directory/structural/inchi"},"inchi_key":{"schemaId":"properties-directory/structural/inchi-key"},"material":{"schemaId":"material"},"hubbard_u":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-u","isResult":true},"hubbard_v":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-v","isResult":true},"hubbard_v_nn":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-v-nn","isResult":true}}''') -RESULTS = json.loads(r'''["pressure","total_energy","surface_energy","fermi_energy","homo_energy","lumo_energy","total_force","zero_point_energy","reaction_energy_barrier","electron_affinity","ionization_potential","phonon_dos","phonon_dispersions","total_energy_contributions","band_gaps","stress_tensor","band_structure","density_of_states","reaction_energy_profile","potential_profile","wavefunction_amplitude","charge_density_profile","vibrational_spectrum","file_content","average_potential_profile","dielectric_tensor","atomic_forces","magnetic_moments","hubbard_u","hubbard_v","hubbard_v_nn"]''') \ No newline at end of file +PROPERTIES_MANIFEST = json.loads(r'''{"convergence_ionic":{"defaults":{"units":"eV"},"schemaId":"properties-directory/workflow/convergence/ionic","isMonitor":true},"convergence_electronic":{"defaults":{"units":"eV"},"schemaId":"properties-directory/workflow/convergence/electronic","isMonitor":true},"pressure":{"defaults":{"units":"kbar"},"schemaId":"properties-directory/scalar/pressure","isResult":true},"total_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/total-energy","isResult":true},"surface_energy":{"defaults":{"units":"eV/A^2"},"schemaId":"properties-directory/scalar/surface-energy","isResult":true},"fermi_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/fermi-energy","isResult":true},"homo_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/homo-energy","isResult":true},"lumo_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/lumo-energy","isResult":true},"total_force":{"defaults":{"units":"eV/angstrom"},"schemaId":"properties-directory/scalar/total-force","isResult":true},"zero_point_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/zero-point-energy","isResult":true},"thermal_correction_to_energy":{"defaults":{"units":"kcal/mol"},"schemaId":"properties-directory/scalar/thermal-correction-to-energy","isResult":true},"thermal_correction_to_enthalpy":{"defaults":{"units":"kcal/mol"},"schemaId":"properties-directory/scalar/thermal-correction-to-enthalpy","isResult":true},"reaction_energy_barrier":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/reaction-energy-barrier","isResult":true},"electron_affinity":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/electron-affinity","isResult":true},"ionization_potential":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/ionization-potential","isResult":true},"valence_band_offset":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/valence-band-offset"},"phonon_dos":{"defaults":{"xAxis":{"label":"frequency","units":"cm-1"},"yAxis":{"label":"Phonon DOS","units":"states/cm-1"}},"schemaId":"properties-directory/non-scalar/phonon-dos","isResult":true},"phonon_dispersions":{"defaults":{"xAxis":{"label":"qpoints","units":"crystal"},"yAxis":{"label":"frequency","units":"cm-1"}},"schemaId":"properties-directory/non-scalar/phonon-dispersions","isResult":true},"total_energy_contributions":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/total-energy-contributions","isResult":true},"band_gaps":{"types":["direct","indirect"],"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/band-gaps","isResult":true},"stress_tensor":{"defaults":{"units":"kbar"},"schemaId":"properties-directory/non-scalar/stress-tensor","isResult":true},"band_structure":{"defaults":{"xAxis":{"label":"kpoints","units":"crystal"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/band-structure","isResult":true},"density_of_states":{"defaults":{"xAxis":{"label":"energy","units":"eV"},"yAxis":{"label":"density of states","units":"states/unitcell"}},"schemaId":"properties-directory/non-scalar/density-of-states","isResult":true},"reaction_energy_profile":{"defaults":{"xAxis":{"label":"reaction coordinate"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/reaction-energy-profile","isResult":true},"potential_profile":{"defaults":{"xAxis":{"label":"z coordinate"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/potential-profile","isResult":true},"wavefunction_amplitude":{"defaults":{"xAxis":{"label":"coordinate","units":"angstrom"},"yAxis":{"label":"amplitude"}},"schemaId":"properties-directory/non-scalar/wavefunction-amplitude","isResult":true},"charge_density_profile":{"defaults":{"xAxis":{"label":"z coordinate"},"yAxis":{"label":"charge density","units":"e/A"}},"schemaId":"properties-directory/non-scalar/charge-density-profile","isResult":true},"vibrational_spectrum":{"defaults":{"xAxis":{"label":"wavenumber","units":"cm-1"},"yAxis":{"label":"Absorption coefficient","units":"km/mol"}},"schemaId":"properties-directory/non-scalar/vibrational-spectrum","isResult":true},"file_content":{"schemaId":"properties-directory/non-scalar/file-content","isResult":true},"average_potential_profile":{"defaults":{"xAxis":{"label":"z coordinate","units":"angstrom"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/average-potential-profile","isResult":true},"dielectric_tensor":{"schemaId":"properties-directory/non-scalar/dielectric-tensor","isResult":true},"basis":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/basis"},"lattice":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/lattice"},"atomic_forces":{"defaults":{"units":"eV/angstrom"},"schemaId":"properties-directory/structural/atomic-forces","isResult":true},"atomic_constraints":{"schemaId":"properties-directory/structural/basis/atomic-constraints"},"p-norm":{"schemaId":"properties-directory/structural/p-norm"},"volume":{"defaults":{"units":"angstrom^3"},"schemaId":"properties-directory/structural/volume"},"symmetry":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/symmetry"},"elemental_ratio":{"schemaId":"properties-directory/structural/elemental-ratio"},"density":{"defaults":{"units":"g/cm^3"},"schemaId":"properties-directory/structural/density"},"magnetic_moments":{"defaults":{"units":"uB"},"schemaId":"properties-directory/structural/magnetic-moments","isResult":true},"bonds":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/basis/bonds"},"inchi":{"schemaId":"properties-directory/structural/inchi"},"inchi_key":{"schemaId":"properties-directory/structural/inchi-key"},"material":{"schemaId":"material"},"hubbard_u":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-u","isResult":true},"hubbard_v":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-v","isResult":true},"hubbard_v_nn":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-v-nn","isResult":true}}''') +RESULTS = json.loads(r'''["pressure","total_energy","surface_energy","fermi_energy","homo_energy","lumo_energy","total_force","zero_point_energy","thermal_correction_to_energy","thermal_correction_to_enthalpy","reaction_energy_barrier","electron_affinity","ionization_potential","phonon_dos","phonon_dispersions","total_energy_contributions","band_gaps","stress_tensor","band_structure","density_of_states","reaction_energy_profile","potential_profile","wavefunction_amplitude","charge_density_profile","vibrational_spectrum","file_content","average_potential_profile","dielectric_tensor","atomic_forces","magnetic_moments","hubbard_u","hubbard_v","hubbard_v_nn"]''') \ No newline at end of file diff --git a/src/py/mat3ra/esse/data/schemas.py b/src/py/mat3ra/esse/data/schemas.py index 6f92f2ae5..03cba169a 100644 --- a/src/py/mat3ra/esse/data/schemas.py +++ b/src/py/mat3ra/esse/data/schemas.py @@ -1,2 +1,2 @@ import json -SCHEMAS = json.loads(r'''[{"$id":"apse/db/materials-project/2025.9.25/summary","$schema":"http://json-schema.org/draft-07/schema#","title":"Materials Project Schema","description":"JSON schema for Materials Project API summary endpoint response","type":"object","properties":{"builder_meta":{"type":"object","properties":{"emmet_version":{"type":"string","description":"Version of emmet library used"},"pymatgen_version":{"type":"string","description":"Version of pymatgen library used"},"run_id":{"type":"string","description":"Unique identifier for the calculation run"},"batch_id":{"type":["string","null"],"description":"Batch identifier for grouped calculations"},"database_version":{"type":"string","description":"Version of the Materials Project database"},"build_date":{"type":"string","format":"date-time","description":"Date when the calculation was performed"},"license":{"type":"string","description":"License information for the data"}},"required":["emmet_version","pymatgen_version","run_id","database_version","build_date","license"]},"nsites":{"type":"integer","description":"Number of sites in the structure"},"elements":{"type":"array","items":{"type":"string"},"description":"List of chemical elements in the material"},"nelements":{"type":"integer","description":"Number of unique elements"},"composition":{"type":"object","additionalProperties":{"type":"number"},"description":"Chemical composition as element: count mapping"},"composition_reduced":{"type":"object","additionalProperties":{"type":"number"},"description":"Reduced chemical composition"},"formula_pretty":{"type":"string","description":"Human-readable chemical formula"},"formula_anonymous":{"type":"string","description":"Anonymous chemical formula"},"chemsys":{"type":"string","description":"Chemical system identifier"},"volume":{"type":"number","description":"Unit cell volume in cubic Angstroms"},"density":{"type":"number","description":"Material density in g/cm³"},"density_atomic":{"type":"number","description":"Atomic density"},"symmetry":{"type":"object","properties":{"crystal_system":{"type":"string","description":"Crystal system classification"},"symbol":{"type":"string","description":"Space group symbol"},"hall":{"type":["string","null"],"description":"Hall symbol"},"number":{"type":"integer","description":"Space group number"},"point_group":{"type":"string","description":"Point group symbol"},"symprec":{"type":"number","description":"Symmetry precision tolerance"},"angle_tolerance":{"type":"number","description":"Angle tolerance for symmetry analysis"},"version":{"type":"string","description":"Version of symmetry analysis software"}},"required":["crystal_system","symbol","number","point_group","symprec","angle_tolerance","version"]},"material_id":{"type":"string","description":"Unique Materials Project identifier"},"deprecated":{"type":"boolean","description":"Whether this material entry is deprecated"},"deprecation_reasons":{"type":["array","null"],"items":{"type":"string"},"description":"Reasons for deprecation if applicable"},"last_updated":{"type":"string","format":"date-time","description":"Last update timestamp"},"origins":{"type":"array","items":{"type":"object","properties":{"name":{"type":"string","description":"Origin name (e.g., structure, energy, magnetism)"},"task_id":{"type":"string","description":"Task identifier for this origin"},"last_updated":{"type":"string","format":"date-time","description":"Last update for this origin"}},"required":["name","task_id","last_updated"]}},"warnings":{"type":"array","items":{"type":"string"},"description":"Warning messages"},"structure":{"type":"object","properties":{"@module":{"type":"string","description":"Python module name"},"@class":{"type":"string","description":"Python class name"},"charge":{"type":"number","description":"Total charge of the structure"},"lattice":{"type":"object","properties":{"matrix":{"type":"array","items":{"type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":3,"maxItems":3,"description":"Lattice matrix"},"pbc":{"type":"array","items":{"type":"boolean"},"minItems":3,"maxItems":3,"description":"Periodic boundary conditions"},"a":{"type":"number","description":"Lattice parameter a"},"b":{"type":"number","description":"Lattice parameter b"},"c":{"type":"number","description":"Lattice parameter c"},"alpha":{"type":"number","description":"Lattice angle alpha"},"beta":{"type":"number","description":"Lattice angle beta"},"gamma":{"type":"number","description":"Lattice angle gamma"},"volume":{"type":"number","description":"Unit cell volume"}},"required":["matrix","pbc","a","b","c","alpha","beta","gamma","volume"]},"properties":{"type":"object","description":"Additional structure 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Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. 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'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. 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Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types."},"angle2":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. 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Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). 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If exact exchange is active, this will affect the inner loops."},"exx_maxstep":{"type":"integer","default":100,"description":"maximum number of outer iterations in a scf calculation with exact exchange."},"scf_must_converge":{"type":"boolean","default":true,"description":"If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. 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Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},"&IONS":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. 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(bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"$id":"apse/file/applications/espresso/7.2/pw.x/k-points","$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},{"$id":"apse/file/applications/espresso/7.2/pw.x/system","$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. 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For noncollinear calculations only."},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","items":{"type":"number","default":0},"maxItems":3,"minItems":3},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. 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Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}},"required":["ibrav","nat","ntyp","ecutwfc"]},{"$id":"apse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","additionalProperties":false,"type":"object","properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. 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If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},"&IONS":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. 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Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"const":"map"},"workflowId":{"description":"Id of workflow to run inside map","type":"string"},"input":{"description":"Input information for map.","type":"object","properties":{"target":{"description":"Name of the target variable to substitute using the values below. e.g. K_POINTS","type":"string"},"scope":{"description":"Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.","type":"string"},"name":{"description":"Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.","type":"string"},"values":{"description":"Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution","type":"array","items":{"oneOf":[{"type":"string"},{"type":"number"},{"type":"object"}]}},"useValues":{"type":"boolean"}},"required":["target"]}},"required":["input","workflowId"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow base unit schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable runtime items in-memory entity schema","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Base in-memory entity schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"schema version","type":"object","properties":{"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"}}}],"properties":{"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"name entity schema","type":"object","properties":{"name":{"description":"entity name","type":"string"}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"defaultable entity schema","type":"object","properties":{"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime items schema (pre-/post-processors, monitors, results","type":"object","properties":{"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"additionalProperties":true,"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}}}}]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity tags schema","type":"object","properties":{"tags":{"description":"entity tags","type":"array","items":{"type":"string"}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"status schema","type":"object","properties":{"status":{"type":"string"},"statusTrack":{"type":"array","items":{"type":"object","properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}},"required":["trackedAt","status"]}}}}],"properties":{"_id":{"type":"string"},"isDraft":{"type":"boolean"},"type":{"description":"type of the unit","type":"string"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"const":"subworkflow"}}}],"discriminator":{"propertyName":"type"},"required":["type"]}}},"required":["units","subworkflows"]}]''') \ No newline at end of file diff --git a/src/py/mat3ra/esse/models/core/reusable/band_gap.py b/src/py/mat3ra/esse/models/core/reusable/band_gap.py index 5e115545c..0485b2888 100644 --- a/src/py/mat3ra/esse/models/core/reusable/band_gap.py +++ b/src/py/mat3ra/esse/models/core/reusable/band_gap.py @@ -16,6 +16,7 @@ class Type(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/core/reusable/energy.py b/src/py/mat3ra/esse/models/core/reusable/energy.py index 7df69e1db..166d139cb 100644 --- a/src/py/mat3ra/esse/models/core/reusable/energy.py +++ b/src/py/mat3ra/esse/models/core/reusable/energy.py @@ -11,6 +11,7 @@ class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/element.py b/src/py/mat3ra/esse/models/element.py index 4fe80eddd..560e091a0 100644 --- a/src/py/mat3ra/esse/models/element.py +++ b/src/py/mat3ra/esse/models/element.py @@ -168,6 +168,7 @@ class Name467(Enum): class Units184(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/material/__init__.py b/src/py/mat3ra/esse/models/material/__init__.py index 317339e3c..de935cb43 100644 --- a/src/py/mat3ra/esse/models/material/__init__.py +++ b/src/py/mat3ra/esse/models/material/__init__.py @@ -285,30 +285,30 @@ class VolumeSchema(BaseModel): value: float -class Name567(Enum): +class Name569(Enum): density = "density" -class Units259(Enum): +class Units263(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units259] = None + units: Optional[Units263] = None value: float -class Units260(Enum): +class Units264(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units260] = None + units: Optional[Units264] = None value: float -class Name568(Enum): +class Name570(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name569(Enum): +class Name571(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name570(Enum): +class Name572(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name571(Enum): +class Name573(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name572(Enum): +class Name574(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name573(Enum): +class Name575(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name573 + name: Name575 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py index d5002183e..8b018414b 100644 --- a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +++ b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py @@ -285,30 +285,30 @@ class VolumeSchema(BaseModel): value: float -class Name542(Enum): +class Name544(Enum): density = "density" -class Units245(Enum): +class Units249(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units245] = None + units: Optional[Units249] = None value: float -class Units246(Enum): +class Units250(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units246] = None + units: Optional[Units250] = None value: float -class Name543(Enum): +class Name545(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name544(Enum): +class Name546(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name545(Enum): +class Name547(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name546(Enum): +class Name548(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name547(Enum): +class Name549(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name548(Enum): +class Name550(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name548 + name: Name550 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -740,44 +740,44 @@ class LatticeSchema57(BaseModel): ) -class Name549(Enum): +class Name551(Enum): volume = "volume" -class Units247(Enum): +class Units251(Enum): angstrom_3 = "angstrom^3" class VolumeSchema58(BaseModel): name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units247] = None + units: Optional[Units251] = None value: float -class Name550(Enum): +class Name552(Enum): density = "density" -class Units248(Enum): +class Units252(Enum): g_cm_3 = "g/cm^3" class DensitySchema59(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units248] = None + units: Optional[Units252] = None value: float -class Units249(Enum): +class Units253(Enum): angstrom = "angstrom" class ScalarSchema73(BaseModel): - units: Optional[Units249] = None + units: Optional[Units253] = None value: float -class Name551(Enum): +class Name553(Enum): symmetry = "symmetry" @@ -797,7 +797,7 @@ class SymmetrySchema58(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name552(Enum): +class Name554(Enum): elemental_ratio = "elemental_ratio" @@ -810,7 +810,7 @@ class ElementalRatio59(BaseModel): """ -class Name553(Enum): +class Name555(Enum): p_norm = "p-norm" @@ -823,7 +823,7 @@ class PNorm58(BaseModel): value: float -class Name554(Enum): +class Name556(Enum): inchi = "inchi" @@ -832,7 +832,7 @@ class InChIRepresentationSchema59(BaseModel): value: str -class Name555(Enum): +class Name557(Enum): inchi_key = "inchi_key" @@ -892,14 +892,14 @@ class DatabaseSourceSchema58(BaseModel): """ -class Name556(Enum): +class Name558(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema58(BaseModel): - name: Name556 + name: Name558 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py index 9e09aad41..625b53986 100644 --- a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +++ b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py @@ -285,30 +285,30 @@ class VolumeSchema(BaseModel): value: float -class Name725(Enum): +class Name727(Enum): density = "density" -class Units320(Enum): +class Units324(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units320] = None + units: Optional[Units324] = None value: float -class Units321(Enum): +class Units325(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units321] = None + units: Optional[Units325] = None value: float -class Name726(Enum): +class Name728(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name727(Enum): +class Name729(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name728(Enum): +class Name730(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name729(Enum): +class Name731(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name730(Enum): +class Name732(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name731(Enum): +class Name733(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name731 + name: Name733 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -740,44 +740,44 @@ class LatticeSchema77(BaseModel): ) -class Name732(Enum): +class Name734(Enum): volume = "volume" -class Units322(Enum): +class Units326(Enum): angstrom_3 = "angstrom^3" class VolumeSchema77(BaseModel): name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units322] = None + units: Optional[Units326] = None value: float -class Name733(Enum): +class Name735(Enum): density = "density" -class Units323(Enum): +class Units327(Enum): g_cm_3 = "g/cm^3" class DensitySchema78(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units323] = None + units: Optional[Units327] = None value: float -class Units324(Enum): +class Units328(Enum): angstrom = "angstrom" class ScalarSchema93(BaseModel): - units: Optional[Units324] = None + units: Optional[Units328] = None value: float -class Name734(Enum): +class Name736(Enum): symmetry = "symmetry" @@ -797,7 +797,7 @@ class SymmetrySchema77(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name735(Enum): +class Name737(Enum): elemental_ratio = "elemental_ratio" @@ -810,7 +810,7 @@ class ElementalRatio78(BaseModel): """ -class Name736(Enum): +class Name738(Enum): p_norm = "p-norm" @@ -823,7 +823,7 @@ class PNorm78(BaseModel): value: float -class Name737(Enum): +class Name739(Enum): inchi = "inchi" @@ -832,7 +832,7 @@ class InChIRepresentationSchema78(BaseModel): value: str -class Name738(Enum): +class Name740(Enum): inchi_key = "inchi_key" @@ -892,14 +892,14 @@ class DatabaseSourceSchema77(BaseModel): """ -class Name739(Enum): +class Name741(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema77(BaseModel): - name: Name739 + name: Name741 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py index 425d12748..31faba9af 100644 --- a/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +++ b/src/py/mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py @@ -285,30 +285,30 @@ class VolumeSchema(BaseModel): value: float -class Name768(Enum): +class Name772(Enum): density = "density" -class Units336(Enum): +class Units344(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units336] = None + units: Optional[Units344] = None value: float -class Units337(Enum): +class Units345(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units337] = None + units: Optional[Units345] = None value: float -class Name769(Enum): +class Name773(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name770(Enum): +class Name774(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name771(Enum): +class Name775(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name772(Enum): +class Name776(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name773(Enum): +class Name777(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name774(Enum): +class Name778(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name774 + name: Name778 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py b/src/py/mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py index fae2d772f..3aa542793 100644 --- a/src/py/mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +++ b/src/py/mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py @@ -285,30 +285,30 @@ class VolumeSchema(BaseModel): value: float -class Name532(Enum): +class Name534(Enum): density = "density" -class Units242(Enum): +class Units246(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units242] = None + units: Optional[Units246] = None value: float -class Units243(Enum): +class Units247(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units243] = None + units: Optional[Units247] = None value: float -class Name533(Enum): +class Name535(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name534(Enum): +class Name536(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name535(Enum): +class Name537(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name536(Enum): +class Name538(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name537(Enum): +class Name539(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name538(Enum): +class Name540(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name538 + name: Name540 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py index a3bd50ed6..339a3bfa9 100644 --- a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +++ b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py @@ -432,30 +432,30 @@ class VolumeSchema(BaseModel): value: float -class Name580(Enum): +class Name582(Enum): density = "density" -class Units262(Enum): +class Units266(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units262] = None + units: Optional[Units266] = None value: float -class Units263(Enum): +class Units267(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units263] = None + units: Optional[Units267] = None value: float -class Name581(Enum): +class Name583(Enum): symmetry = "symmetry" @@ -475,7 +475,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name582(Enum): +class Name584(Enum): elemental_ratio = "elemental_ratio" @@ -488,7 +488,7 @@ class ElementalRatio(BaseModel): """ -class Name583(Enum): +class Name585(Enum): p_norm = "p-norm" @@ -501,7 +501,7 @@ class PNorm(BaseModel): value: float -class Name584(Enum): +class Name586(Enum): inchi = "inchi" @@ -510,7 +510,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name585(Enum): +class Name587(Enum): inchi_key = "inchi_key" @@ -597,7 +597,7 @@ class FileSourceSchema(BaseModel): """ -class Name586(Enum): +class Name588(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -610,7 +610,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name586 + name: Name588 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -924,44 +924,44 @@ class LatticeSchema61(BaseModel): ) -class Name587(Enum): +class Name589(Enum): volume = "volume" -class Units264(Enum): +class Units268(Enum): angstrom_3 = "angstrom^3" class VolumeSchema61(BaseModel): name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units264] = None + units: Optional[Units268] = None value: float -class Name588(Enum): +class Name590(Enum): density = "density" -class Units265(Enum): +class Units269(Enum): g_cm_3 = "g/cm^3" class DensitySchema62(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units265] = None + units: Optional[Units269] = None value: float -class Units266(Enum): +class Units270(Enum): angstrom = "angstrom" class ScalarSchema76(BaseModel): - units: Optional[Units266] = None + units: Optional[Units270] = None value: float -class Name589(Enum): +class Name591(Enum): symmetry = "symmetry" @@ -981,7 +981,7 @@ class SymmetrySchema61(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name590(Enum): +class Name592(Enum): elemental_ratio = "elemental_ratio" @@ -994,7 +994,7 @@ class ElementalRatio62(BaseModel): """ -class Name591(Enum): +class Name593(Enum): p_norm = "p-norm" @@ -1007,7 +1007,7 @@ class PNorm61(BaseModel): value: float -class Name592(Enum): +class Name594(Enum): inchi = "inchi" @@ -1016,7 +1016,7 @@ class InChIRepresentationSchema62(BaseModel): value: str -class Name593(Enum): +class Name595(Enum): inchi_key = "inchi_key" @@ -1076,14 +1076,14 @@ class DatabaseSourceSchema61(BaseModel): """ -class Name594(Enum): +class Name596(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema61(BaseModel): - name: Name594 + name: Name596 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -1400,44 +1400,44 @@ class LatticeSchema62(BaseModel): ) -class Name595(Enum): +class Name597(Enum): volume = "volume" -class Units267(Enum): +class Units271(Enum): angstrom_3 = "angstrom^3" class VolumeSchema62(BaseModel): name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units267] = None + units: Optional[Units271] = None value: float -class Name596(Enum): +class Name598(Enum): density = "density" -class Units268(Enum): +class Units272(Enum): g_cm_3 = "g/cm^3" class DensitySchema63(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units268] = None + units: Optional[Units272] = None value: float -class Units269(Enum): +class Units273(Enum): angstrom = "angstrom" class ScalarSchema77(BaseModel): - units: Optional[Units269] = None + units: Optional[Units273] = None value: float -class Name597(Enum): +class Name599(Enum): symmetry = "symmetry" @@ -1457,7 +1457,7 @@ class SymmetrySchema62(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name598(Enum): +class Name600(Enum): elemental_ratio = "elemental_ratio" @@ -1470,7 +1470,7 @@ class ElementalRatio63(BaseModel): """ -class Name599(Enum): +class Name601(Enum): p_norm = "p-norm" @@ -1483,7 +1483,7 @@ class PNorm62(BaseModel): value: float -class Name600(Enum): +class Name602(Enum): inchi = "inchi" @@ -1492,7 +1492,7 @@ class InChIRepresentationSchema63(BaseModel): value: str -class Name601(Enum): +class Name603(Enum): inchi_key = "inchi_key" @@ -1552,14 +1552,14 @@ class DatabaseSourceSchema62(BaseModel): """ -class Name602(Enum): +class Name604(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema62(BaseModel): - name: Name602 + name: Name604 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py index 9264092d3..d1911fa34 100644 --- a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +++ b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py @@ -432,30 +432,30 @@ class VolumeSchema(BaseModel): value: float -class Name604(Enum): +class Name606(Enum): density = "density" -class Units271(Enum): +class Units275(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units271] = None + units: Optional[Units275] = None value: float -class Units272(Enum): +class Units276(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units272] = None + units: Optional[Units276] = None value: float -class Name605(Enum): +class Name607(Enum): symmetry = "symmetry" @@ -475,7 +475,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name606(Enum): +class Name608(Enum): elemental_ratio = "elemental_ratio" @@ -488,7 +488,7 @@ class ElementalRatio(BaseModel): """ -class Name607(Enum): +class Name609(Enum): p_norm = "p-norm" @@ -501,7 +501,7 @@ class PNorm(BaseModel): value: float -class Name608(Enum): +class Name610(Enum): inchi = "inchi" @@ -510,7 +510,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name609(Enum): +class Name611(Enum): inchi_key = "inchi_key" @@ -597,7 +597,7 @@ class FileSourceSchema(BaseModel): """ -class Name610(Enum): +class Name612(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -610,7 +610,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name610 + name: Name612 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -924,44 +924,44 @@ class LatticeSchema64(BaseModel): ) -class Name611(Enum): +class Name613(Enum): volume = "volume" -class Units273(Enum): +class Units277(Enum): angstrom_3 = "angstrom^3" class VolumeSchema64(BaseModel): name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units273] = None + units: Optional[Units277] = None value: float -class Name612(Enum): +class Name614(Enum): density = "density" -class Units274(Enum): +class Units278(Enum): g_cm_3 = "g/cm^3" class DensitySchema65(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units274] = None + units: Optional[Units278] = None value: float -class Units275(Enum): +class Units279(Enum): angstrom = "angstrom" class ScalarSchema79(BaseModel): - units: Optional[Units275] = None + units: Optional[Units279] = None value: float -class Name613(Enum): +class Name615(Enum): symmetry = "symmetry" @@ -981,7 +981,7 @@ class SymmetrySchema64(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name614(Enum): +class Name616(Enum): elemental_ratio = "elemental_ratio" @@ -994,7 +994,7 @@ class ElementalRatio65(BaseModel): """ -class Name615(Enum): +class Name617(Enum): p_norm = "p-norm" @@ -1007,7 +1007,7 @@ class PNorm64(BaseModel): value: float -class Name616(Enum): +class Name618(Enum): inchi = "inchi" @@ -1016,7 +1016,7 @@ class InChIRepresentationSchema65(BaseModel): value: str -class Name617(Enum): +class Name619(Enum): inchi_key = "inchi_key" @@ -1076,14 +1076,14 @@ class DatabaseSourceSchema64(BaseModel): """ -class Name618(Enum): +class Name620(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema64(BaseModel): - name: Name618 + name: Name620 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py index 98ffefea2..aefbedc64 100644 --- a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +++ b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py @@ -419,30 +419,30 @@ class VolumeSchema(BaseModel): value: float -class Name651(Enum): +class Name653(Enum): density = "density" -class Units292(Enum): +class Units296(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units292] = None + units: Optional[Units296] = None value: float -class Units293(Enum): +class Units297(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units293] = None + units: Optional[Units297] = None value: float -class Name652(Enum): +class Name654(Enum): symmetry = "symmetry" @@ -462,7 +462,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name653(Enum): +class Name655(Enum): elemental_ratio = "elemental_ratio" @@ -475,7 +475,7 @@ class ElementalRatio(BaseModel): """ -class Name654(Enum): +class Name656(Enum): p_norm = "p-norm" @@ -488,7 +488,7 @@ class PNorm(BaseModel): value: float -class Name655(Enum): +class Name657(Enum): inchi = "inchi" @@ -497,7 +497,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name656(Enum): +class Name658(Enum): inchi_key = "inchi_key" @@ -584,7 +584,7 @@ class FileSourceSchema(BaseModel): """ -class Name657(Enum): +class Name659(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -597,7 +597,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name657 + name: Name659 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -903,44 +903,44 @@ class LatticeSchema68(BaseModel): ) -class Name658(Enum): +class Name660(Enum): volume = "volume" -class Units294(Enum): +class Units298(Enum): angstrom_3 = "angstrom^3" class VolumeSchema68(BaseModel): name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units294] = None + units: Optional[Units298] = None value: float -class Name659(Enum): +class Name661(Enum): density = "density" -class Units295(Enum): +class Units299(Enum): g_cm_3 = "g/cm^3" class DensitySchema69(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units295] = None + units: Optional[Units299] = None value: float -class Units296(Enum): +class Units300(Enum): angstrom = "angstrom" class ScalarSchema84(BaseModel): - units: Optional[Units296] = None + units: Optional[Units300] = None value: float -class Name660(Enum): +class Name662(Enum): symmetry = "symmetry" @@ -960,7 +960,7 @@ class SymmetrySchema68(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name661(Enum): +class Name663(Enum): elemental_ratio = "elemental_ratio" @@ -973,7 +973,7 @@ class ElementalRatio69(BaseModel): """ -class Name662(Enum): +class Name664(Enum): p_norm = "p-norm" @@ -986,7 +986,7 @@ class PNorm69(BaseModel): value: float -class Name663(Enum): +class Name665(Enum): inchi = "inchi" @@ -995,7 +995,7 @@ class InChIRepresentationSchema69(BaseModel): value: str -class Name664(Enum): +class Name666(Enum): inchi_key = "inchi_key" @@ -1055,14 +1055,14 @@ class DatabaseSourceSchema68(BaseModel): """ -class Name665(Enum): +class Name667(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema68(BaseModel): - name: Name665 + name: Name667 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py index 34ab2c631..54d4a1f5f 100644 --- a/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +++ b/src/py/mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py @@ -427,30 +427,30 @@ class VolumeSchema(BaseModel): value: float -class Name691(Enum): +class Name693(Enum): density = "density" -class Units307(Enum): +class Units311(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units307] = None + units: Optional[Units311] = None value: float -class Units308(Enum): +class Units312(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units308] = None + units: Optional[Units312] = None value: float -class Name692(Enum): +class Name694(Enum): symmetry = "symmetry" @@ -470,7 +470,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name693(Enum): +class Name695(Enum): elemental_ratio = "elemental_ratio" @@ -483,7 +483,7 @@ class ElementalRatio(BaseModel): """ -class Name694(Enum): +class Name696(Enum): p_norm = "p-norm" @@ -496,7 +496,7 @@ class PNorm(BaseModel): value: float -class Name695(Enum): +class Name697(Enum): inchi = "inchi" @@ -505,7 +505,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name696(Enum): +class Name698(Enum): inchi_key = "inchi_key" @@ -592,7 +592,7 @@ class FileSourceSchema(BaseModel): """ -class Name697(Enum): +class Name699(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -605,7 +605,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name697 + name: Name699 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -911,44 +911,44 @@ class LatticeSchema73(BaseModel): ) -class Name698(Enum): +class Name700(Enum): volume = "volume" -class Units309(Enum): +class Units313(Enum): angstrom_3 = "angstrom^3" class VolumeSchema73(BaseModel): name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units309] = None + units: Optional[Units313] = None value: float -class Name699(Enum): +class Name701(Enum): density = "density" -class Units310(Enum): +class Units314(Enum): g_cm_3 = "g/cm^3" class DensitySchema74(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units310] = None + units: Optional[Units314] = None value: float -class Units311(Enum): +class Units315(Enum): angstrom = "angstrom" class ScalarSchema89(BaseModel): - units: Optional[Units311] = None + units: Optional[Units315] = None value: float -class Name700(Enum): +class Name702(Enum): symmetry = "symmetry" @@ -968,7 +968,7 @@ class SymmetrySchema73(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name701(Enum): +class Name703(Enum): elemental_ratio = "elemental_ratio" @@ -981,7 +981,7 @@ class ElementalRatio74(BaseModel): """ -class Name702(Enum): +class Name704(Enum): p_norm = "p-norm" @@ -994,7 +994,7 @@ class PNorm74(BaseModel): value: float -class Name703(Enum): +class Name705(Enum): inchi = "inchi" @@ -1003,7 +1003,7 @@ class InChIRepresentationSchema74(BaseModel): value: str -class Name704(Enum): +class Name706(Enum): inchi_key = "inchi_key" @@ -1063,14 +1063,14 @@ class DatabaseSourceSchema73(BaseModel): """ -class Name705(Enum): +class Name707(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema73(BaseModel): - name: Name705 + name: Name707 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py b/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py index 56bcdf251..c95c9b587 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py @@ -285,30 +285,30 @@ class VolumeSchema(BaseModel): value: float -class Name632(Enum): +class Name634(Enum): density = "density" -class Units284(Enum): +class Units288(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units284] = None + units: Optional[Units288] = None value: float -class Units285(Enum): +class Units289(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units285] = None + units: Optional[Units289] = None value: float -class Name633(Enum): +class Name635(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name634(Enum): +class Name636(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name635(Enum): +class Name637(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name636(Enum): +class Name638(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name637(Enum): +class Name639(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name638(Enum): +class Name640(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name638 + name: Name640 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py b/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py index f0d0aec78..c35b854c5 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py @@ -285,30 +285,30 @@ class VolumeSchema(BaseModel): value: float -class Name787(Enum): +class Name791(Enum): density = "density" -class Units346(Enum): +class Units354(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units346] = None + units: Optional[Units354] = None value: float -class Units347(Enum): +class Units355(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units347] = None + units: Optional[Units355] = None value: float -class Name788(Enum): +class Name792(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name789(Enum): +class Name793(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name790(Enum): +class Name794(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name791(Enum): +class Name795(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name792(Enum): +class Name796(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name793(Enum): +class Name797(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name793 + name: Name797 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py b/src/py/mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py index 816a7eb8b..c0d9bb491 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py @@ -291,30 +291,30 @@ class VolumeSchema(BaseModel): value: float -class Name776(Enum): +class Name780(Enum): density = "density" -class Units339(Enum): +class Units347(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units339] = None + units: Optional[Units347] = None value: float -class Units340(Enum): +class Units348(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units340] = None + units: Optional[Units348] = None value: float -class Name777(Enum): +class Name781(Enum): symmetry = "symmetry" @@ -334,7 +334,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name778(Enum): +class Name782(Enum): elemental_ratio = "elemental_ratio" @@ -347,7 +347,7 @@ class ElementalRatio(BaseModel): """ -class Name779(Enum): +class Name783(Enum): p_norm = "p-norm" @@ -360,7 +360,7 @@ class PNorm(BaseModel): value: float -class Name780(Enum): +class Name784(Enum): inchi = "inchi" @@ -369,7 +369,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name781(Enum): +class Name785(Enum): inchi_key = "inchi_key" @@ -456,7 +456,7 @@ class FileSourceSchema(BaseModel): """ -class Name782(Enum): +class Name786(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -469,7 +469,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name782 + name: Name786 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py index 1537b016d..2acb94632 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py @@ -285,30 +285,30 @@ class VolumeSchema(BaseModel): value: float -class Name708(Enum): +class Name710(Enum): density = "density" -class Units313(Enum): +class Units317(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units313] = None + units: Optional[Units317] = None value: float -class Units314(Enum): +class Units318(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units314] = None + units: Optional[Units318] = None value: float -class Name709(Enum): +class Name711(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name710(Enum): +class Name712(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name711(Enum): +class Name713(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name712(Enum): +class Name714(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name713(Enum): +class Name715(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name714(Enum): +class Name716(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name714 + name: Name716 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py index c1715d009..ea6c5055f 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py @@ -285,30 +285,30 @@ class VolumeSchema(BaseModel): value: float -class Name716(Enum): +class Name718(Enum): density = "density" -class Units316(Enum): +class Units320(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units316] = None + units: Optional[Units320] = None value: float -class Units317(Enum): +class Units321(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units317] = None + units: Optional[Units321] = None value: float -class Name717(Enum): +class Name719(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name718(Enum): +class Name720(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name719(Enum): +class Name721(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name720(Enum): +class Name722(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name721(Enum): +class Name723(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name722(Enum): +class Name724(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name722 + name: Name724 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py index f86d8268b..65f18e464 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py @@ -285,30 +285,30 @@ class VolumeSchema(BaseModel): value: float -class Name741(Enum): +class Name743(Enum): density = "density" -class Units326(Enum): +class Units330(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units326] = None + units: Optional[Units330] = None value: float -class Units327(Enum): +class Units331(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units327] = None + units: Optional[Units331] = None value: float -class Name742(Enum): +class Name744(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name743(Enum): +class Name745(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name744(Enum): +class Name746(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name745(Enum): +class Name747(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name746(Enum): +class Name748(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name747(Enum): +class Name749(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name747 + name: Name749 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py index 3c5f8d3f3..235eb96de 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +++ b/src/py/mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py @@ -419,30 +419,30 @@ class VolumeSchema(BaseModel): value: float -class Name667(Enum): +class Name669(Enum): density = "density" -class Units298(Enum): +class Units302(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units298] = None + units: Optional[Units302] = None value: float -class Units299(Enum): +class Units303(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units299] = None + units: Optional[Units303] = None value: float -class Name668(Enum): +class Name670(Enum): symmetry = "symmetry" @@ -462,7 +462,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name669(Enum): +class Name671(Enum): elemental_ratio = "elemental_ratio" @@ -475,7 +475,7 @@ class ElementalRatio(BaseModel): """ -class Name670(Enum): +class Name672(Enum): p_norm = "p-norm" @@ -488,7 +488,7 @@ class PNorm(BaseModel): value: float -class Name671(Enum): +class Name673(Enum): inchi = "inchi" @@ -497,7 +497,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name672(Enum): +class Name674(Enum): inchi_key = "inchi_key" @@ -584,7 +584,7 @@ class FileSourceSchema(BaseModel): """ -class Name673(Enum): +class Name675(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -597,7 +597,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name673 + name: Name675 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -903,44 +903,44 @@ class LatticeSchema70(BaseModel): ) -class Name674(Enum): +class Name676(Enum): volume = "volume" -class Units300(Enum): +class Units304(Enum): angstrom_3 = "angstrom^3" class VolumeSchema70(BaseModel): name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units300] = None + units: Optional[Units304] = None value: float -class Name675(Enum): +class Name677(Enum): density = "density" -class Units301(Enum): +class Units305(Enum): g_cm_3 = "g/cm^3" class DensitySchema71(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units301] = None + units: Optional[Units305] = None value: float -class Units302(Enum): +class Units306(Enum): angstrom = "angstrom" class ScalarSchema86(BaseModel): - units: Optional[Units302] = None + units: Optional[Units306] = None value: float -class Name676(Enum): +class Name678(Enum): symmetry = "symmetry" @@ -960,7 +960,7 @@ class SymmetrySchema70(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name677(Enum): +class Name679(Enum): elemental_ratio = "elemental_ratio" @@ -973,7 +973,7 @@ class ElementalRatio71(BaseModel): """ -class Name678(Enum): +class Name680(Enum): p_norm = "p-norm" @@ -986,7 +986,7 @@ class PNorm71(BaseModel): value: float -class Name679(Enum): +class Name681(Enum): inchi = "inchi" @@ -995,7 +995,7 @@ class InChIRepresentationSchema71(BaseModel): value: str -class Name680(Enum): +class Name682(Enum): inchi_key = "inchi_key" @@ -1055,14 +1055,14 @@ class DatabaseSourceSchema70(BaseModel): """ -class Name681(Enum): +class Name683(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema70(BaseModel): - name: Name681 + name: Name683 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -1379,44 +1379,44 @@ class LatticeSchema71(BaseModel): ) -class Name682(Enum): +class Name684(Enum): volume = "volume" -class Units303(Enum): +class Units307(Enum): angstrom_3 = "angstrom^3" class VolumeSchema71(BaseModel): name: Literal["0#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units303] = None + units: Optional[Units307] = None value: float -class Name683(Enum): +class Name685(Enum): density = "density" -class Units304(Enum): +class Units308(Enum): g_cm_3 = "g/cm^3" class DensitySchema72(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units304] = None + units: Optional[Units308] = None value: float -class Units305(Enum): +class Units309(Enum): angstrom = "angstrom" class ScalarSchema87(BaseModel): - units: Optional[Units305] = None + units: Optional[Units309] = None value: float -class Name684(Enum): +class Name686(Enum): symmetry = "symmetry" @@ -1436,7 +1436,7 @@ class SymmetrySchema71(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name685(Enum): +class Name687(Enum): elemental_ratio = "elemental_ratio" @@ -1449,7 +1449,7 @@ class ElementalRatio72(BaseModel): """ -class Name686(Enum): +class Name688(Enum): p_norm = "p-norm" @@ -1462,7 +1462,7 @@ class PNorm72(BaseModel): value: float -class Name687(Enum): +class Name689(Enum): inchi = "inchi" @@ -1471,7 +1471,7 @@ class InChIRepresentationSchema72(BaseModel): value: str -class Name688(Enum): +class Name690(Enum): inchi_key = "inchi_key" @@ -1531,14 +1531,14 @@ class DatabaseSourceSchema71(BaseModel): """ -class Name689(Enum): +class Name691(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema71(BaseModel): - name: Name689 + name: Name691 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py b/src/py/mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py index 8efc1bc6a..cb124ac08 100644 --- a/src/py/mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +++ b/src/py/mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py @@ -285,30 +285,30 @@ class VolumeSchema(BaseModel): value: float -class Name622(Enum): +class Name624(Enum): density = "density" -class Units277(Enum): +class Units281(Enum): g_cm_3 = "g/cm^3" class DensitySchema(BaseModel): name: Literal["1#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units277] = None + units: Optional[Units281] = None value: float -class Units278(Enum): +class Units282(Enum): angstrom = "angstrom" class ScalarSchema(BaseModel): - units: Optional[Units278] = None + units: Optional[Units282] = None value: float -class Name623(Enum): +class Name625(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name624(Enum): +class Name626(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name625(Enum): +class Name627(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name626(Enum): +class Name628(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name627(Enum): +class Name629(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name628(Enum): +class Name630(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name628 + name: Name630 """ Name of the consistency check that is performed, which is listed in an enum. """ diff --git a/src/py/mat3ra/esse/models/properties_directory/elemental/ionization_potential.py b/src/py/mat3ra/esse/models/properties_directory/elemental/ionization_potential.py index 527fe6672..529696131 100644 --- a/src/py/mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +++ b/src/py/mat3ra/esse/models/properties_directory/elemental/ionization_potential.py @@ -14,6 +14,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/properties_directory/enum_options.py b/src/py/mat3ra/esse/models/properties_directory/enum_options.py index 25a5eae21..e7a55db9d 100644 --- a/src/py/mat3ra/esse/models/properties_directory/enum_options.py +++ b/src/py/mat3ra/esse/models/properties_directory/enum_options.py @@ -35,6 +35,8 @@ class ScalarPropertyEnum(Enum): pressure = "pressure" reaction_energy_barrier = "reaction_energy_barrier" surface_energy = "surface_energy" + thermal_correction_to_energy = "thermal_correction_to_energy" + thermal_correction_to_enthalpy = "thermal_correction_to_enthalpy" total_energy = "total_energy" total_force = "total_force" valence_band_offset = "valence_band_offset" diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py index 91f6e6ab9..b54c9a18c 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py @@ -43,6 +43,7 @@ class Label1(Enum): class Units12(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py index 0237e547a..7ac8d2b7b 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py @@ -20,6 +20,7 @@ class Type(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_structure.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_structure.py index e3dbb303d..b7542424c 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_structure.py @@ -35,6 +35,7 @@ class Label3(Enum): class Units16(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py index abfebcd14..2daf08c90 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py @@ -15,6 +15,7 @@ class Label(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/heat_capacity_cv_contributions.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/heat_capacity_cv_contributions.py new file mode 100644 index 000000000..7dae1cd82 --- /dev/null +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/heat_capacity_cv_contributions.py @@ -0,0 +1,62 @@ +# generated by datamodel-codegen: +# filename: properties_directory/non_scalar/heat_capacity_cv_contributions.json +# version: 0.28.5 + +from __future__ import annotations + +from enum import Enum +from typing import Optional + +from pydantic import BaseModel, Field + + +class Name(Enum): + translational = "translational" + + +class ScalarSchema(BaseModel): + name: Optional[Name] = None + value: float + + +class Name479(Enum): + rotational = "rotational" + + +class ScalarSchema58(BaseModel): + name: Optional[Name479] = None + value: float + + +class Name480(Enum): + vibrational = "vibrational" + + +class ScalarSchema59(BaseModel): + name: Optional[Name480] = None + value: float + + +class Name481(Enum): + heat_capacity_cv_contributions = "heat_capacity_cv_contributions" + + +class Units(Enum): + cal_mol_K = "cal/mol-K" + + +class HeatCapacityCvContributionsPropertySchema(BaseModel): + translational: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + translational contribution to heat capacity Cv + """ + rotational: Optional[ScalarSchema58] = Field(None, title="scalar schema") + """ + rotational contribution to heat capacity Cv + """ + vibrational: Optional[ScalarSchema59] = Field(None, title="scalar schema") + """ + vibrational contribution to heat capacity Cv + """ + name: Name481 + units: Optional[Units] = None diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py index 37a4f785a..6ee0ef74e 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py @@ -34,7 +34,7 @@ class Label27(Enum): frequency = "frequency" -class Units280(Enum): +class Units284(Enum): cm_1 = "cm-1" THz = "THz" meV = "meV" @@ -45,7 +45,7 @@ class AxisSchema30(BaseModel): """ label of an axis object """ - units: Optional[Units280] = None + units: Optional[Units284] = None """ units for an axis """ diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py index d4d45fbb0..7697d6a71 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py @@ -35,7 +35,7 @@ class Label29(Enum): Phonon_DOS = "Phonon DOS" -class Units282(Enum): +class Units286(Enum): states_cm_1 = "states/cm-1" states_THz = "states/THz" states_meV = "states/meV" @@ -46,7 +46,7 @@ class AxisSchema32(BaseModel): """ label of an axis object """ - units: Optional[Units282] = None + units: Optional[Units286] = None """ units for an axis """ diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py index a83456f86..67b77dbe1 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py @@ -30,6 +30,7 @@ class Label31(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py index 131d72baf..6264f39c4 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py @@ -30,6 +30,7 @@ class Label33(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/thermal_corrections.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/thermal_corrections.py new file mode 100644 index 000000000..4637e3c62 --- /dev/null +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/thermal_corrections.py @@ -0,0 +1,56 @@ +# generated by datamodel-codegen: +# filename: properties_directory/non_scalar/thermal_corrections.json +# version: 0.28.5 + +from __future__ import annotations + +from enum import Enum +from typing import Optional + +from pydantic import BaseModel, Field + + +class Name(Enum): + to_energy = "to_energy" + + +class ScalarSchema(BaseModel): + name: Optional[Name] = None + value: float + + +class Name769(Enum): + to_enthalpy = "to_enthalpy" + + +class ScalarSchema108(BaseModel): + name: Optional[Name769] = None + value: float + + +class Name770(Enum): + thermal_corrections = "thermal_corrections" + + +class Units(Enum): + kcal_mol = "kcal/mol" + kJ_mol = "kJ/mol" + eV = "eV" + J_mol = "J/mol" + hartree = "hartree" + cm_1 = "cm-1" + Ry = "Ry" + eV_atom = "eV/atom" + + +class ThermalCorrectionsPropertySchema(BaseModel): + to_energy: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + thermal correction to energy + """ + to_enthalpy: Optional[ScalarSchema108] = Field(None, title="scalar schema") + """ + thermal correction to enthalpy + """ + name: Name770 + units: Optional[Units] = None diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py index 888836176..41931b41f 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py @@ -19,128 +19,129 @@ class ScalarSchema(BaseModel): value: float -class Name752(Enum): +class Name756(Enum): harris_foulkes = "harris_foulkes" class ScalarSchema97(BaseModel): - name: Optional[Name752] = None + name: Optional[Name756] = None value: float -class Name753(Enum): +class Name757(Enum): smearing = "smearing" class ScalarSchema98(BaseModel): - name: Optional[Name753] = None + name: Optional[Name757] = None value: float -class Name754(Enum): +class Name758(Enum): one_electron = "one_electron" class ScalarSchema99(BaseModel): - name: Optional[Name754] = None + name: Optional[Name758] = None value: float -class Name755(Enum): +class Name759(Enum): hartree = "hartree" class ScalarSchema100(BaseModel): - name: Optional[Name755] = None + name: Optional[Name759] = None value: float -class Name756(Enum): +class Name760(Enum): exchange = "exchange" class ScalarSchema101(BaseModel): - name: Optional[Name756] = None + name: Optional[Name760] = None value: float -class Name757(Enum): +class Name761(Enum): exchange_correlation = "exchange_correlation" class ScalarSchema102(BaseModel): - name: Optional[Name757] = None + name: Optional[Name761] = None value: float -class Name758(Enum): +class Name762(Enum): ewald = "ewald" class ScalarSchema103(BaseModel): - name: Optional[Name758] = None + name: Optional[Name762] = None value: float -class Name759(Enum): +class Name763(Enum): alphaZ = "alphaZ" class ScalarSchema104(BaseModel): - name: Optional[Name759] = None + name: Optional[Name763] = None value: float -class Name760(Enum): +class Name764(Enum): atomic_energy = "atomic_energy" class ScalarSchema105(BaseModel): - name: Optional[Name760] = None + name: Optional[Name764] = None value: float -class Name761(Enum): +class Name765(Enum): eigenvalues = "eigenvalues" class ScalarSchema106(BaseModel): - name: Optional[Name761] = None + name: Optional[Name765] = None value: float -class Name762(Enum): +class Name766(Enum): PAW_double_counting_correction_2 = "PAW_double-counting_correction_2" class ScalarSchema107(BaseModel): - name: Optional[Name762] = None + name: Optional[Name766] = None value: float -class Name763(Enum): +class Name767(Enum): PAW_double_counting_correction_3 = "PAW_double-counting_correction_3" class ScalarSchema108(BaseModel): - name: Optional[Name763] = None + name: Optional[Name767] = None value: float -class Name764(Enum): +class Name768(Enum): hartree_fock = "hartree_fock" class ScalarSchema109(BaseModel): - name: Optional[Name764] = None + name: Optional[Name768] = None value: float -class Name765(Enum): +class Name769(Enum): total_energy_contributions = "total_energy_contributions" class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -207,5 +208,5 @@ class TotalEnergyContributionsPropertySchema(BaseModel): """ hartree-fock contribution """ - name: Name765 + name: Name769 units: Optional[Units] = None diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_entropy_contributions.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_entropy_contributions.py new file mode 100644 index 000000000..cecb29fe7 --- /dev/null +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_entropy_contributions.py @@ -0,0 +1,62 @@ +# generated by datamodel-codegen: +# filename: properties_directory/non_scalar/total_entropy_contributions.json +# version: 0.28.5 + +from __future__ import annotations + +from enum import Enum +from typing import Optional + +from pydantic import BaseModel, Field + + +class Name(Enum): + translational = "translational" + + +class ScalarSchema(BaseModel): + name: Optional[Name] = None + value: float + + +class Name789(Enum): + rotational = "rotational" + + +class ScalarSchema124(BaseModel): + name: Optional[Name789] = None + value: float + + +class Name790(Enum): + vibrational = "vibrational" + + +class ScalarSchema125(BaseModel): + name: Optional[Name790] = None + value: float + + +class Name791(Enum): + total_entropy_contributions = "total_entropy_contributions" + + +class Units(Enum): + cal_mol_K = "cal/mol-K" + + +class TotalEntropyContributionsPropertySchema(BaseModel): + translational: Optional[ScalarSchema] = Field(None, title="scalar schema") + """ + translational contribution to entropy + """ + rotational: Optional[ScalarSchema124] = Field(None, title="scalar schema") + """ + rotational contribution to entropy + """ + vibrational: Optional[ScalarSchema125] = Field(None, title="scalar schema") + """ + vibrational contribution to entropy + """ + name: Name791 + units: Optional[Units] = None diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py index a9d013b9e..931e36776 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py @@ -38,7 +38,7 @@ class Label35(Enum): Absorption_coefficient = "Absorption coefficient" -class Units344(Enum): +class Units352(Enum): debye_angstrom__2 = "(debye/angstrom)^2" km_mol = "km/mol" m_mol = "m/mol" @@ -50,7 +50,7 @@ class AxisSchema38(BaseModel): """ label of an axis object """ - units: Optional[Units344] = None + units: Optional[Units352] = None """ units for an axis """ diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py b/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py index 5585f3789..5fc10df3e 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py @@ -15,6 +15,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py index cd1ec96e8..ad3695b3e 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py @@ -15,6 +15,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py index 53b4e1213..e99b557dd 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py @@ -15,6 +15,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/heat_capacity_cv.py b/src/py/mat3ra/esse/models/properties_directory/scalar/heat_capacity_cv.py new file mode 100644 index 000000000..916169cdb --- /dev/null +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/heat_capacity_cv.py @@ -0,0 +1,23 @@ +# generated by datamodel-codegen: +# filename: properties_directory/scalar/heat_capacity_cv.json +# version: 0.28.5 + +from __future__ import annotations + +from enum import Enum + +from pydantic import BaseModel + + +class Name(Enum): + heat_capacity_cv = "heat_capacity_cv" + + +class Units(Enum): + cal_mol_K = "cal/mol-K" + + +class HeatCapacityCvPropertySchema(BaseModel): + name: Name + units: Units + value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/homo_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/homo_energy.py index 5aff203a7..e37f3f2ad 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/homo_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/homo_energy.py @@ -15,6 +15,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -24,11 +25,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units236(Enum): +class Units240(Enum): eV_A_2 = "eV/A^2" class HOMOEnergyPropertySchema(BaseModel): name: Name - units: Union[Units, Units236] + units: Union[Units, Units240] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py b/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py index e6edb50c5..cc450e912 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py @@ -15,6 +15,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -24,11 +25,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units254(Enum): +class Units258(Enum): eV_A_2 = "eV/A^2" class IonizationPotentialScalarPropertySchema(BaseModel): name: Name - units: Union[Units, Units254] + units: Union[Units, Units258] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/lumo_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/lumo_energy.py index 9f22e24da..223b1f93f 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/lumo_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/lumo_energy.py @@ -15,6 +15,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -24,11 +25,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units256(Enum): +class Units260(Enum): eV_A_2 = "eV/A^2" class LUMOEnergyPropertySchema(BaseModel): name: Name - units: Union[Units, Units256] + units: Union[Units, Units260] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py b/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py index cbd4007b6..9583d1569 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py @@ -15,6 +15,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -24,11 +25,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units289(Enum): +class Units293(Enum): eV_A_2 = "eV/A^2" class ReactionEnergyBarrierPropertySchema(BaseModel): name: Name - units: Union[Units, Units289] + units: Union[Units, Units293] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py index deb3c4975..2e4c1a24d 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py @@ -15,6 +15,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -24,11 +25,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units329(Enum): +class Units333(Enum): eV_A_2 = "eV/A^2" class SurfaceEnergyPropertySchema(BaseModel): name: Name - units: Union[Units, Units329] + units: Union[Units, Units333] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/thermal_correction_to_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/thermal_correction_to_energy.py new file mode 100644 index 000000000..86b90d4a1 --- /dev/null +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/thermal_correction_to_energy.py @@ -0,0 +1,35 @@ +# generated by datamodel-codegen: +# filename: properties_directory/scalar/thermal_correction_to_energy.json +# version: 0.28.5 + +from __future__ import annotations + +from enum import Enum +from typing import Union + +from pydantic import BaseModel + + +class Name(Enum): + thermal_correction_to_energy = "thermal_correction_to_energy" + + +class Units(Enum): + kcal_mol = "kcal/mol" + kJ_mol = "kJ/mol" + eV = "eV" + J_mol = "J/mol" + hartree = "hartree" + cm_1 = "cm-1" + Ry = "Ry" + eV_atom = "eV/atom" + + +class Units336(Enum): + eV_A_2 = "eV/A^2" + + +class ThermalCorrectionToEnergyPropertySchema(BaseModel): + name: Name + units: Union[Units, Units336] + value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/thermal_correction_to_enthalpy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/thermal_correction_to_enthalpy.py new file mode 100644 index 000000000..394d9e5d4 --- /dev/null +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/thermal_correction_to_enthalpy.py @@ -0,0 +1,35 @@ +# generated by datamodel-codegen: +# filename: properties_directory/scalar/thermal_correction_to_enthalpy.json +# version: 0.28.5 + +from __future__ import annotations + +from enum import Enum +from typing import Union + +from pydantic import BaseModel + + +class Name(Enum): + thermal_correction_to_enthalpy = "thermal_correction_to_enthalpy" + + +class Units(Enum): + kcal_mol = "kcal/mol" + kJ_mol = "kJ/mol" + eV = "eV" + J_mol = "J/mol" + hartree = "hartree" + cm_1 = "cm-1" + Ry = "Ry" + eV_atom = "eV/atom" + + +class Units338(Enum): + eV_A_2 = "eV/A^2" + + +class ThermalCorrectionToEnthalpyPropertySchema(BaseModel): + name: Name + units: Union[Units, Units338] + value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py index 28f1440dc..bb846820c 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py @@ -15,6 +15,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -24,11 +25,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units332(Enum): +class Units340(Enum): eV_A_2 = "eV/A^2" class TotalEnergyPropertySchema(BaseModel): name: Name - units: Union[Units, Units332] + units: Union[Units, Units340] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/total_entropy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/total_entropy.py new file mode 100644 index 000000000..3649fc5a2 --- /dev/null +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/total_entropy.py @@ -0,0 +1,23 @@ +# generated by datamodel-codegen: +# filename: properties_directory/scalar/total_entropy.json +# version: 0.28.5 + +from __future__ import annotations + +from enum import Enum + +from pydantic import BaseModel + + +class Name(Enum): + total_entropy = "total_entropy" + + +class Units(Enum): + cal_mol_K = "cal/mol-K" + + +class TotalEntropyPropertySchema(BaseModel): + name: Name + units: Units + value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py b/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py index 9b74fb912..57b16e101 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py @@ -15,6 +15,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -24,11 +25,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units342(Enum): +class Units350(Enum): eV_A_2 = "eV/A^2" class ValenceBandOffsetPropertySchema(BaseModel): name: Name - units: Union[Units, Units342] + units: Union[Units, Units350] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py index 52badfc18..e8729d18a 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py @@ -15,6 +15,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -24,11 +25,11 @@ class Units(Enum): eV_atom = "eV/atom" -class Units350(Enum): +class Units358(Enum): eV_A_2 = "eV/A^2" class ZeroPointEnergyPropertySchema(BaseModel): name: Name - units: Union[Units, Units350] + units: Union[Units, Units358] value: float diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py b/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py index 3f446cba6..c729c3445 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py @@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel): """ -class Name577(Enum): +class Name579(Enum): ring = "ring" class RingPatternSchema(BaseModel): - name: Name577 + name: Name579 atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids") """ array of objects containing integer id each @@ -50,12 +50,12 @@ class RingPatternSchema(BaseModel): isAromatic: Optional[bool] = None -class Name578(Enum): +class Name580(Enum): special_bond = "special_bond" class SpecialBondPatternSchema(BaseModel): - name: Name578 + name: Name580 atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids") """ array of objects containing integer id each diff --git a/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py b/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py index ebba000c3..6b7ab2adc 100644 --- a/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +++ b/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py @@ -18,14 +18,14 @@ class Units(Enum): eV = "eV" -class Units251(Enum): +class Units255(Enum): eV = "eV" Ry = "Ry" hartree = "hartree" class Electronic(BaseModel): - units: Optional[Units251] = None + units: Optional[Units255] = None """ units for force tolerance """ diff --git a/src/py/mat3ra/esse/models/property/holder.py b/src/py/mat3ra/esse/models/property/holder.py index 44a5b3a0c..60adbe892 100644 --- a/src/py/mat3ra/esse/models/property/holder.py +++ b/src/py/mat3ra/esse/models/property/holder.py @@ -15,6 +15,7 @@ class Name(Enum): class Units(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -39,6 +40,7 @@ class Name478(Enum): class Units193(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -78,6 +80,7 @@ class Name480(Enum): class Units196(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -102,6 +105,7 @@ class Name481(Enum): class Units198(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -122,10 +126,11 @@ class SurfaceEnergyPropertySchema(BaseModel): class Name482(Enum): - total_energy = "total_energy" + thermal_correction_to_energy = "thermal_correction_to_energy" class Units200(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -139,17 +144,67 @@ class Units201(Enum): eV_A_2 = "eV/A^2" -class TotalEnergyPropertySchema(BaseModel): +class ThermalCorrectionToEnergyPropertySchema(BaseModel): name: Literal["5#-datamodel-code-generator-#-object-#-special-#"] units: Union[Units200, Units201] value: float class Name483(Enum): - total_force = "total_force" + thermal_correction_to_enthalpy = "thermal_correction_to_enthalpy" class Units202(Enum): + kcal_mol = "kcal/mol" + kJ_mol = "kJ/mol" + eV = "eV" + J_mol = "J/mol" + hartree = "hartree" + cm_1 = "cm-1" + Ry = "Ry" + eV_atom = "eV/atom" + + +class Units203(Enum): + eV_A_2 = "eV/A^2" + + +class ThermalCorrectionToEnthalpyPropertySchema(BaseModel): + name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] + units: Union[Units202, Units203] + value: float + + +class Name484(Enum): + total_energy = "total_energy" + + +class Units204(Enum): + kcal_mol = "kcal/mol" + kJ_mol = "kJ/mol" + eV = "eV" + J_mol = "J/mol" + hartree = "hartree" + cm_1 = "cm-1" + Ry = "Ry" + eV_atom = "eV/atom" + + +class Units205(Enum): + eV_A_2 = "eV/A^2" + + +class TotalEnergyPropertySchema(BaseModel): + name: Literal["7#-datamodel-code-generator-#-object-#-special-#"] + units: Union[Units204, Units205] + value: float + + +class Name485(Enum): + total_force = "total_force" + + +class Units206(Enum): eV_bohr = "eV/bohr" eV_angstrom = "eV/angstrom" Ry_a_u_ = "Ry/a.u." @@ -159,16 +214,17 @@ class Units202(Enum): class TotalForcesPropertySchema(BaseModel): - name: Literal["6#-datamodel-code-generator-#-object-#-special-#"] - units: Units202 + name: Literal["8#-datamodel-code-generator-#-object-#-special-#"] + units: Units206 value: float -class Name484(Enum): +class Name486(Enum): fermi_energy = "fermi_energy" -class Units203(Enum): +class Units207(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -178,21 +234,22 @@ class Units203(Enum): eV_atom = "eV/atom" -class Units204(Enum): +class Units208(Enum): eV_A_2 = "eV/A^2" class FermiEnergyPropertySchema(BaseModel): - name: Literal["7#-datamodel-code-generator-#-object-#-special-#"] - units: Union[Units203, Units204] + name: Literal["9#-datamodel-code-generator-#-object-#-special-#"] + units: Union[Units207, Units208] value: float -class Name485(Enum): +class Name487(Enum): homo_energy = "homo_energy" -class Units205(Enum): +class Units209(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -202,21 +259,22 @@ class Units205(Enum): eV_atom = "eV/atom" -class Units206(Enum): +class Units210(Enum): eV_A_2 = "eV/A^2" class HOMOEnergyPropertySchema(BaseModel): - name: Literal["8#-datamodel-code-generator-#-object-#-special-#"] - units: Union[Units205, Units206] + name: Literal["10#-datamodel-code-generator-#-object-#-special-#"] + units: Union[Units209, Units210] value: float -class Name486(Enum): +class Name488(Enum): ionization_potential = "ionization_potential" -class Units207(Enum): +class Units211(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -226,21 +284,22 @@ class Units207(Enum): eV_atom = "eV/atom" -class Units208(Enum): +class Units212(Enum): eV_A_2 = "eV/A^2" class IonizationPotentialScalarPropertySchema(BaseModel): - name: Literal["9#-datamodel-code-generator-#-object-#-special-#"] - units: Union[Units207, Units208] + name: Literal["11#-datamodel-code-generator-#-object-#-special-#"] + units: Union[Units211, Units212] value: float -class Name487(Enum): +class Name489(Enum): lumo_energy = "lumo_energy" -class Units209(Enum): +class Units213(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -250,13 +309,13 @@ class Units209(Enum): eV_atom = "eV/atom" -class Units210(Enum): +class Units214(Enum): eV_A_2 = "eV/A^2" class LUMOEnergyPropertySchema(BaseModel): - name: Literal["10#-datamodel-code-generator-#-object-#-special-#"] - units: Union[Units209, Units210] + name: Literal["12#-datamodel-code-generator-#-object-#-special-#"] + units: Union[Units213, Units214] value: float @@ -264,22 +323,22 @@ class ArrayOf3NumberElementsSchema(RootModel[List[float]]): root: List[float] = Field(..., title="array of 3 number elements schema") -class Name488(Enum): +class Name490(Enum): stress_tensor = "stress_tensor" -class Units211(Enum): +class Units215(Enum): kbar = "kbar" pa = "pa" class StressTensorPropertySchema(BaseModel): value: List[ArrayOf3NumberElementsSchema] = Field(..., max_length=3, min_length=3, title="matrix 3x3 schema") - name: Literal["11#-datamodel-code-generator-#-object-#-special-#"] - units: Units211 + name: Literal["13#-datamodel-code-generator-#-object-#-special-#"] + units: Units215 -class Name489(Enum): +class Name491(Enum): band_gaps = "band_gaps" @@ -288,7 +347,8 @@ class Type(Enum): indirect = "indirect" -class Units212(Enum): +class Units216(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -317,7 +377,7 @@ class BandGapSchema(BaseModel): """ spin: Optional[float] = None type: Type - units: Optional[Units212] = None + units: Optional[Units216] = None value: float @@ -337,7 +397,7 @@ class Eigenvalue2(BaseModel): class BandGapsPropertySchema(BaseModel): - name: Literal["12#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["14#-datamodel-code-generator-#-object-#-special-#"] values: List[BandGapSchema] eigenvalues: Optional[List[Eigenvalue2]] = None @@ -346,7 +406,7 @@ class Label(Enum): kpoints = "kpoints" -class Units213(Enum): +class Units217(Enum): crystal = "crystal" cartesian = "cartesian" @@ -356,7 +416,7 @@ class AxisSchema(BaseModel): """ label of an axis object """ - units: Optional[Units213] = "crystal" + units: Optional[Units217] = "crystal" """ units for an axis """ @@ -366,7 +426,8 @@ class Label9(Enum): energy = "energy" -class Units214(Enum): +class Units218(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -381,13 +442,13 @@ class AxisSchema12(BaseModel): """ label of an axis object """ - units: Optional[Units214] = None + units: Optional[Units218] = None """ units for an axis """ -class Name490(Enum): +class Name492(Enum): band_structure = "band_structure" @@ -399,7 +460,7 @@ class SpinEnum(Enum): class BandStructurePropertySchema(BaseModel): xAxis: AxisSchema = Field(..., title="axis schema") yAxis: AxisSchema12 = Field(..., title="axis schema") - name: Literal["13#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["15#-datamodel-code-generator-#-object-#-special-#"] spin: List[SpinEnum] """ spin of each band @@ -415,7 +476,7 @@ class Label10(Enum): qpoints = "qpoints" -class Units215(Enum): +class Units219(Enum): crystal = "crystal" cartesian = "cartesian" @@ -425,7 +486,7 @@ class AxisSchema13(BaseModel): """ label of an axis object """ - units: Optional[Units215] = "crystal" + units: Optional[Units219] = "crystal" """ units for an axis """ @@ -435,7 +496,7 @@ class Label11(Enum): frequency = "frequency" -class Units216(Enum): +class Units220(Enum): cm_1 = "cm-1" THz = "THz" meV = "meV" @@ -446,20 +507,20 @@ class AxisSchema14(BaseModel): """ label of an axis object """ - units: Optional[Units216] = None + units: Optional[Units220] = None """ units for an axis """ -class Name491(Enum): +class Name493(Enum): phonon_dispersions = "phonon_dispersions" class PhononBandStructurePropertySchema(BaseModel): xAxis: AxisSchema13 = Field(..., title="axis schema") yAxis: AxisSchema14 = Field(..., title="axis schema") - name: Literal["14#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["16#-datamodel-code-generator-#-object-#-special-#"] xDataArray: List[Union[float, List[float]]] """ array containing values of x Axis @@ -467,137 +528,138 @@ class PhononBandStructurePropertySchema(BaseModel): yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema") -class Name492(Enum): +class Name494(Enum): temperature_entropy = "temperature_entropy" class ScalarSchema(BaseModel): - name: Optional[Name492] = None + name: Optional[Name494] = None value: float -class Name493(Enum): +class Name495(Enum): harris_foulkes = "harris_foulkes" class ScalarSchema58(BaseModel): - name: Optional[Name493] = None + name: Optional[Name495] = None value: float -class Name494(Enum): +class Name496(Enum): smearing = "smearing" class ScalarSchema59(BaseModel): - name: Optional[Name494] = None + name: Optional[Name496] = None value: float -class Name495(Enum): +class Name497(Enum): one_electron = "one_electron" class ScalarSchema60(BaseModel): - name: Optional[Name495] = None + name: Optional[Name497] = None value: float -class Name496(Enum): +class Name498(Enum): hartree = "hartree" class ScalarSchema61(BaseModel): - name: Optional[Name496] = None + name: Optional[Name498] = None value: float -class Name497(Enum): +class Name499(Enum): exchange = "exchange" class ScalarSchema62(BaseModel): - name: Optional[Name497] = None + name: Optional[Name499] = None value: float -class Name498(Enum): +class Name500(Enum): exchange_correlation = "exchange_correlation" class ScalarSchema63(BaseModel): - name: Optional[Name498] = None + name: Optional[Name500] = None value: float -class Name499(Enum): +class Name501(Enum): ewald = "ewald" class ScalarSchema64(BaseModel): - name: Optional[Name499] = None + name: Optional[Name501] = None value: float -class Name500(Enum): +class Name502(Enum): alphaZ = "alphaZ" class ScalarSchema65(BaseModel): - name: Optional[Name500] = None + name: Optional[Name502] = None value: float -class Name501(Enum): +class Name503(Enum): atomic_energy = "atomic_energy" class ScalarSchema66(BaseModel): - name: Optional[Name501] = None + name: Optional[Name503] = None value: float -class Name502(Enum): +class Name504(Enum): eigenvalues = "eigenvalues" class ScalarSchema67(BaseModel): - name: Optional[Name502] = None + name: Optional[Name504] = None value: float -class Name503(Enum): +class Name505(Enum): PAW_double_counting_correction_2 = "PAW_double-counting_correction_2" class ScalarSchema68(BaseModel): - name: Optional[Name503] = None + name: Optional[Name505] = None value: float -class Name504(Enum): +class Name506(Enum): PAW_double_counting_correction_3 = "PAW_double-counting_correction_3" class ScalarSchema69(BaseModel): - name: Optional[Name504] = None + name: Optional[Name506] = None value: float -class Name505(Enum): +class Name507(Enum): hartree_fock = "hartree_fock" class ScalarSchema70(BaseModel): - name: Optional[Name505] = None + name: Optional[Name507] = None value: float -class Name506(Enum): +class Name508(Enum): total_energy_contributions = "total_energy_contributions" -class Units217(Enum): +class Units221(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -664,11 +726,11 @@ class TotalEnergyContributionsPropertySchema(BaseModel): """ hartree-fock contribution """ - name: Literal["15#-datamodel-code-generator-#-object-#-special-#"] - units: Optional[Units217] = None + name: Literal["17#-datamodel-code-generator-#-object-#-special-#"] + units: Optional[Units221] = None -class Units218(Enum): +class Units222(Enum): cm_1 = "cm-1" THz = "THz" meV = "meV" @@ -679,7 +741,7 @@ class AxisSchema15(BaseModel): """ label of an axis object """ - units: Optional[Units218] = None + units: Optional[Units222] = None """ units for an axis """ @@ -689,7 +751,7 @@ class Label13(Enum): Phonon_DOS = "Phonon DOS" -class Units219(Enum): +class Units223(Enum): states_cm_1 = "states/cm-1" states_THz = "states/THz" states_meV = "states/meV" @@ -700,20 +762,20 @@ class AxisSchema16(BaseModel): """ label of an axis object """ - units: Optional[Units219] = None + units: Optional[Units223] = None """ units for an axis """ -class Name507(Enum): +class Name509(Enum): phonon_dos = "phonon_dos" class PhononDensityOfStatesPropertySchema(BaseModel): xAxis: AxisSchema15 = Field(..., title="axis schema") yAxis: AxisSchema16 = Field(..., title="axis schema") - name: Literal["16#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["18#-datamodel-code-generator-#-object-#-special-#"] xDataArray: List[Union[float, List[float]]] """ array containing values of x Axis @@ -740,7 +802,8 @@ class Label15(Enum): energy = "energy" -class Units220(Enum): +class Units224(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -755,20 +818,20 @@ class AxisSchema18(BaseModel): """ label of an axis object """ - units: Optional[Units220] = None + units: Optional[Units224] = None """ units for an axis """ -class Name508(Enum): +class Name510(Enum): potential_profile = "potential_profile" class PotentialProfilePropertySchema(BaseModel): xAxis: AxisSchema17 = Field(..., title="axis schema") yAxis: AxisSchema18 = Field(..., title="axis schema") - name: Literal["17#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["19#-datamodel-code-generator-#-object-#-special-#"] xDataArray: List[Union[float, List[float]]] """ array containing values of x Axis @@ -806,14 +869,14 @@ class AxisSchema20(BaseModel): """ -class Name509(Enum): +class Name511(Enum): wavefunction_amplitude = "wavefunction_amplitude" class WavefunctionAmplitudePropertySchema(BaseModel): xAxis: AxisSchema19 = Field(..., title="axis schema") yAxis: AxisSchema20 = Field(..., title="axis schema") - name: Literal["18#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["20#-datamodel-code-generator-#-object-#-special-#"] xDataArray: List[Union[float, List[float]]] """ array containing values of x Axis @@ -845,20 +908,20 @@ class AxisSchema22(BaseModel): """ label of an axis object """ - units: Optional[Units220] = None + units: Optional[Units224] = None """ units for an axis """ -class Name510(Enum): +class Name512(Enum): reaction_energy_profile = "reaction_energy_profile" class ReactionEnergyProfilePropertySchema(BaseModel): xAxis: AxisSchema21 = Field(..., title="axis schema") yAxis: AxisSchema22 = Field(..., title="axis schema") - name: Literal["19#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["21#-datamodel-code-generator-#-object-#-special-#"] xDataArray: List[Union[float, List[float]]] """ array containing values of x Axis @@ -871,7 +934,7 @@ class AxisSchema23(BaseModel): """ label of an axis object """ - units: Optional[Units220] = None + units: Optional[Units224] = None """ units for an axis """ @@ -881,7 +944,7 @@ class Label21(Enum): density_of_states = "density of states" -class Units223(Enum): +class Units227(Enum): states_unitcell = "states/unitcell" @@ -890,13 +953,13 @@ class AxisSchema24(BaseModel): """ label of an axis object """ - units: Optional[Units223] = None + units: Optional[Units227] = None """ units for an axis """ -class Name511(Enum): +class Name513(Enum): density_of_states = "density_of_states" @@ -927,7 +990,7 @@ class LegendItem(BaseModel): class DensityOfStatesPropertySchema(BaseModel): xAxis: AxisSchema23 = Field(..., title="axis schema") yAxis: AxisSchema24 = Field(..., title="axis schema") - name: Literal["20#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["22#-datamodel-code-generator-#-object-#-special-#"] legend: List[LegendItem] xDataArray: List[Union[float, List[float]]] """ @@ -936,7 +999,7 @@ class DensityOfStatesPropertySchema(BaseModel): yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema") -class Name512(Enum): +class Name514(Enum): dielectric_tensor = "dielectric_tensor" @@ -962,11 +1025,11 @@ class DielectricTensor(BaseModel): class DielectricTensorPropertySchema(BaseModel): - name: Literal["21#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["23#-datamodel-code-generator-#-object-#-special-#"] values: List[DielectricTensor] -class Name513(Enum): +class Name515(Enum): file_content = "file_content" @@ -1004,7 +1067,7 @@ class ObjectStorageContainerData(BaseModel): class FileContentPropertySchema(BaseModel): - name: Literal["22#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["24#-datamodel-code-generator-#-object-#-special-#"] filetype: Filetype """ What kind of file this is, e.g. image / text @@ -1020,11 +1083,11 @@ class FileContentPropertySchema(BaseModel): """ -class Name514(Enum): +class Name516(Enum): hubbard_u = "hubbard_u" -class Units224(Enum): +class Units228(Enum): eV = "eV" @@ -1045,12 +1108,12 @@ class AtomicDataPerOrbitalNumeric(BaseModel): class HubbardUParametersPropertySchema(BaseModel): - name: Literal["23#-datamodel-code-generator-#-object-#-special-#"] - units: Units224 + name: Literal["25#-datamodel-code-generator-#-object-#-special-#"] + units: Units228 values: List[AtomicDataPerOrbitalNumeric] -class Name515(Enum): +class Name517(Enum): hubbard_v = "hubbard_v" @@ -1084,18 +1147,18 @@ class AtomicDataPerOrbitalPairNumeric(BaseModel): class HubbardVParametersPropertySchema(BaseModel): - name: Literal["24#-datamodel-code-generator-#-object-#-special-#"] - units: Units224 + name: Literal["26#-datamodel-code-generator-#-object-#-special-#"] + units: Units228 values: List[AtomicDataPerOrbitalPairNumeric] -class Name516(Enum): +class Name518(Enum): hubbard_v_nn = "hubbard_v_nn" class HubbardVNNParametersPropertySchema(BaseModel): - name: Literal["25#-datamodel-code-generator-#-object-#-special-#"] - units: Units224 + name: Literal["27#-datamodel-code-generator-#-object-#-special-#"] + units: Units228 values: List[AtomicDataPerOrbitalPairNumeric] @@ -1103,7 +1166,7 @@ class Label22(Enum): z_coordinate = "z coordinate" -class Units227(Enum): +class Units231(Enum): km = "km" m = "m" cm = "cm" @@ -1121,7 +1184,7 @@ class AxisSchema25(BaseModel): """ label of an axis object """ - units: Optional[Units227] = None + units: Optional[Units231] = None """ units for an axis """ @@ -1131,7 +1194,8 @@ class Label23(Enum): energy = "energy" -class Units228(Enum): +class Units232(Enum): + kcal_mol = "kcal/mol" kJ_mol = "kJ/mol" eV = "eV" J_mol = "J/mol" @@ -1146,20 +1210,20 @@ class AxisSchema26(BaseModel): """ label of an axis object """ - units: Optional[Units228] = None + units: Optional[Units232] = None """ units for an axis """ -class Name517(Enum): +class Name519(Enum): average_potential_profile = "average_potential_profile" class AveragePotentialProfilePropertySchema(BaseModel): xAxis: AxisSchema25 = Field(..., title="axis schema") yAxis: AxisSchema26 = Field(..., title="axis schema") - name: Literal["26#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["28#-datamodel-code-generator-#-object-#-special-#"] xDataArray: List[Union[float, List[float]]] """ array containing values of x Axis @@ -1186,7 +1250,7 @@ class Label25(Enum): charge_density = "charge density" -class Units229(Enum): +class Units233(Enum): e_A = "e/A" @@ -1195,20 +1259,20 @@ class AxisSchema28(BaseModel): """ label of an axis object """ - units: Optional[Units229] = None + units: Optional[Units233] = None """ units for an axis """ -class Name518(Enum): +class Name520(Enum): charge_density_profile = "charge_density_profile" class ChargeDensityProfilePropertySchema(BaseModel): xAxis: AxisSchema27 = Field(..., title="axis schema") yAxis: AxisSchema28 = Field(..., title="axis schema") - name: Literal["27#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["29#-datamodel-code-generator-#-object-#-special-#"] xDataArray: List[Union[float, List[float]]] """ array containing values of x Axis @@ -1216,7 +1280,7 @@ class ChargeDensityProfilePropertySchema(BaseModel): yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema") -class Name519(Enum): +class Name521(Enum): workflow_pyml_predict = "workflow:pyml_predict" @@ -3318,7 +3382,7 @@ class Application(BaseModel): class WorkflowPropertySchema(BaseModel): - name: Literal["28#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["30#-datamodel-code-generator-#-object-#-special-#"] """ entity name """ @@ -3374,7 +3438,7 @@ class WorkflowPropertySchema(BaseModel): metadata: Optional[Dict[str, Any]] = None -class Name520(Enum): +class Name522(Enum): magnetic_moments = "magnetic_moments" @@ -3389,21 +3453,21 @@ class AtomicVectorSchema(BaseModel): """ -class Units230(Enum): +class Units234(Enum): uB = "uB" class MagneticMomentsPropertySchema(BaseModel): - name: Literal["29#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["31#-datamodel-code-generator-#-object-#-special-#"] values: List[AtomicVectorSchema] = Field(..., title="atomic vectors schema") - units: Units230 + units: Units234 -class Name521(Enum): +class Name523(Enum): atomic_forces = "atomic_forces" -class Units231(Enum): +class Units235(Enum): eV_bohr = "eV/bohr" eV_angstrom = "eV/angstrom" Ry_a_u_ = "Ry/a.u." @@ -3413,43 +3477,43 @@ class Units231(Enum): class AtomicForcesPropertySchema(BaseModel): - name: Literal["30#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["32#-datamodel-code-generator-#-object-#-special-#"] values: List[AtomicVectorSchema] = Field(..., title="atomic vectors schema") - units: Units231 + units: Units235 -class Name522(Enum): +class Name524(Enum): convergence_electronic = "convergence_electronic" -class Units232(Enum): +class Units236(Enum): eV = "eV" Ry = "Ry" hartree = "hartree" class ConvergenceElectronicPropertySchema(BaseModel): - name: Literal["31#-datamodel-code-generator-#-object-#-special-#"] - units: Units232 + name: Literal["33#-datamodel-code-generator-#-object-#-special-#"] + units: Units236 data: List[List[float]] -class Name523(Enum): +class Name525(Enum): convergence_ionic = "convergence_ionic" -class Units233(Enum): +class Units237(Enum): eV = "eV" -class Units234(Enum): +class Units238(Enum): eV = "eV" Ry = "Ry" hartree = "hartree" class Electronic(BaseModel): - units: Optional[Units234] = None + units: Optional[Units238] = None """ units for force tolerance """ @@ -3472,12 +3536,12 @@ class Datum(BaseModel): class ConvergenceIonicPropertySchema(BaseModel): - name: Literal["32#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["34#-datamodel-code-generator-#-object-#-special-#"] tolerance: Optional[Any] = None """ for ionic convergence tolerance shows force tolerance """ - units: Units233 + units: Units237 """ units for force tolerance """ @@ -3487,12 +3551,12 @@ class ConvergenceIonicPropertySchema(BaseModel): """ -class Name524(Enum): +class Name526(Enum): is_relaxed = "is_relaxed" class IsRelaxedPropertySchema(BaseModel): - name: Literal["33#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["35#-datamodel-code-generator-#-object-#-special-#"] value: bool materialId: str """ @@ -3500,12 +3564,12 @@ class IsRelaxedPropertySchema(BaseModel): """ -class Name525(Enum): +class Name527(Enum): final_structure = "final_structure" class FinalStructurePropertySchema(BaseModel): - name: Literal["34#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["36#-datamodel-code-generator-#-object-#-special-#"] isRelaxed: bool materialId: str """ @@ -3513,12 +3577,12 @@ class FinalStructurePropertySchema(BaseModel): """ -class Name526(Enum): +class Name528(Enum): jupyter_notebook_endpoint = "jupyter_notebook_endpoint" class JupyterNotebookEndpointPropertySchema(BaseModel): - name: Literal["35#-datamodel-code-generator-#-object-#-special-#"] + name: Literal["37#-datamodel-code-generator-#-object-#-special-#"] host: str port: float token: str @@ -3564,6 +3628,8 @@ class PropertyHolderSchema(BaseModel): PressurePropertySchema, ReactionEnergyBarrierPropertySchema, SurfaceEnergyPropertySchema, + ThermalCorrectionToEnergyPropertySchema, + ThermalCorrectionToEnthalpyPropertySchema, TotalEnergyPropertySchema, TotalForcesPropertySchema, FermiEnergyPropertySchema, diff --git a/src/py/mat3ra/esse/models/property/proto_holder.py b/src/py/mat3ra/esse/models/property/proto_holder.py index 119dfa99d..79290b4a1 100644 --- a/src/py/mat3ra/esse/models/property/proto_holder.py +++ b/src/py/mat3ra/esse/models/property/proto_holder.py @@ -33,7 +33,7 @@ class AtomicConstraintsPropertySchema(BaseModel): """ -class Name642(Enum): +class Name644(Enum): boundary_conditions = "boundary_conditions" @@ -45,7 +45,7 @@ class Type(Enum): class BoundaryConditionsPropertySchema(BaseModel): - name: Name642 + name: Name644 type: Optional[Type] = "pbc" """ If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab. From 8b08c147e9b64c5073d780e9c4a99b77bcabdddf Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Fri, 27 Mar 2026 17:02:26 -0700 Subject: [PATCH 2/3] update: add examples --- .../scalar/thermal_correction_to_energy.json | 5 +++++ .../scalar/thermal_correction_to_enthalpy.json | 5 +++++ .../scalar/thermal_correction_to_energy.json | 5 +++++ .../scalar/thermal_correction_to_enthalpy.json | 5 +++++ 4 files changed, 20 insertions(+) create mode 100644 dist/js/example/properties_directory/scalar/thermal_correction_to_energy.json create mode 100644 dist/js/example/properties_directory/scalar/thermal_correction_to_enthalpy.json create mode 100644 example/properties_directory/scalar/thermal_correction_to_energy.json create mode 100644 example/properties_directory/scalar/thermal_correction_to_enthalpy.json diff --git a/dist/js/example/properties_directory/scalar/thermal_correction_to_energy.json b/dist/js/example/properties_directory/scalar/thermal_correction_to_energy.json new file mode 100644 index 000000000..8613322bd --- /dev/null +++ b/dist/js/example/properties_directory/scalar/thermal_correction_to_energy.json @@ -0,0 +1,5 @@ +{ + "name": "thermal_correction_to_energy", + "units": "kcal/mol", + "value": 15.033 +} \ No newline at end of file diff --git a/dist/js/example/properties_directory/scalar/thermal_correction_to_enthalpy.json b/dist/js/example/properties_directory/scalar/thermal_correction_to_enthalpy.json new file mode 100644 index 000000000..f1b7d8325 --- /dev/null +++ b/dist/js/example/properties_directory/scalar/thermal_correction_to_enthalpy.json @@ -0,0 +1,5 @@ +{ + "name": "thermal_correction_to_enthalpy", + "units": "kcal/mol", + "value": 15.626 +} \ No newline at end of file diff --git a/example/properties_directory/scalar/thermal_correction_to_energy.json b/example/properties_directory/scalar/thermal_correction_to_energy.json new file mode 100644 index 000000000..1ee530605 --- /dev/null +++ b/example/properties_directory/scalar/thermal_correction_to_energy.json @@ -0,0 +1,5 @@ +{ + "name": "thermal_correction_to_energy", + "units": "kcal/mol", + "value": 15.033 +} diff --git a/example/properties_directory/scalar/thermal_correction_to_enthalpy.json b/example/properties_directory/scalar/thermal_correction_to_enthalpy.json new file mode 100644 index 000000000..66397bdac --- /dev/null +++ b/example/properties_directory/scalar/thermal_correction_to_enthalpy.json @@ -0,0 +1,5 @@ +{ + "name": "thermal_correction_to_enthalpy", + "units": "kcal/mol", + "value": 15.626 +} From f14fe647eba2e5a71a46f10ddee0a53d69f97880 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Fri, 27 Mar 2026 17:02:43 -0700 Subject: [PATCH 3/3] update: add examples --- src/py/mat3ra/esse/data/examples.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/py/mat3ra/esse/data/examples.py b/src/py/mat3ra/esse/data/examples.py index 6a51ebf5d..23b5ff63f 100644 --- a/src/py/mat3ra/esse/data/examples.py +++ b/src/py/mat3ra/esse/data/examples.py @@ -1,2 +1,2 @@ import json -EXAMPLES = 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