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feature/SOF 7842 #393

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9d8d4a1
update: add energy, ethnalpy corrections
VsevolodX Mar 27, 2026
cf26f1b
chore: regen dist
VsevolodX Mar 27, 2026
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1 change: 1 addition & 0 deletions dist/js/schema/core/reusable/band_gap.json
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Expand Up @@ -50,6 +50,7 @@
},
"units": {
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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1 change: 1 addition & 0 deletions dist/js/schema/core/reusable/energy.json
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"oneOf": [
{
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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11 changes: 11 additions & 0 deletions dist/js/schema/definitions/units.json
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Expand Up @@ -45,6 +45,7 @@
},
"energy": {
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
Expand Down Expand Up @@ -106,6 +107,16 @@
"pa"
]
},
"entropy": {
"enum": [
"cal/mol-K"
]
},
"heatCapacity": {
"enum": [
"cal/mol-K"
]
},
"phononDOS": {
"enum": [
"states/cm-1",
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1 change: 1 addition & 0 deletions dist/js/schema/element.json
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Expand Up @@ -202,6 +202,7 @@
},
"units": {
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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1 change: 1 addition & 0 deletions dist/js/schema/properties_directory/elemental/ionization_potential.json
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},
"units": {
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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5 changes: 5 additions & 0 deletions dist/js/schema/properties_directory/enum_options.json
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Expand Up @@ -22,12 +22,14 @@
"type": "string",
"enum": [
"fermi_energy",
"heat_capacity_cv",
"homo_energy",
"ionization_potential",
"lumo_energy",
"pressure",
"reaction_energy_barrier",
"surface_energy",
"total_entropy",
"total_energy",
"total_force",
"valence_band_offset",
Expand Down Expand Up @@ -71,6 +73,9 @@
"ObjectPropertyEnum": {
"type": "string",
"enum": [
"heat_capacity_cv_contributions",
"thermal_corrections",
"total_entropy_contributions",
"total_energy_contributions"
]
},
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1 change: 1 addition & 0 deletions dist/js/schema/properties_directory/non_scalar/average_potential_profile.json
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Expand Up @@ -61,6 +61,7 @@
},
"units": {
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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1 change: 1 addition & 0 deletions dist/js/schema/properties_directory/non_scalar/band_gaps.json
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Expand Up @@ -67,6 +67,7 @@
},
"units": {
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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1 change: 1 addition & 0 deletions dist/js/schema/properties_directory/non_scalar/band_structure.json
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Expand Up @@ -55,6 +55,7 @@
},
"units": {
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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1 change: 1 addition & 0 deletions dist/js/schema/properties_directory/non_scalar/density_of_states.json
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Expand Up @@ -29,6 +29,7 @@
},
"units": {
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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78 changes: 78 additions & 0 deletions dist/js/schema/properties_directory/non_scalar/heat_capacity_cv_contributions.json
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@@ -0,0 +1,78 @@
{
"$id": "properties-directory/non-scalar/heat-capacity-cv-contributions",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Heat capacity Cv contributions property schema",
"type": "object",
"required": [
"name"
],
"properties": {
"translational": {
"description": "translational contribution to heat capacity Cv",
"type": "object",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "scalar schema",
"required": [
"value"
],
"properties": {
"name": {
"enum": [
"translational"
]
},
"value": {
"type": "number"
}
}
},
"rotational": {
"description": "rotational contribution to heat capacity Cv",
"type": "object",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "scalar schema",
"required": [
"value"
],
"properties": {
"name": {
"enum": [
"rotational"
]
},
"value": {
"type": "number"
}
}
},
"vibrational": {
"description": "vibrational contribution to heat capacity Cv",
"type": "object",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "scalar schema",
"required": [
"value"
],
"properties": {
"name": {
"enum": [
"vibrational"
]
},
"value": {
"type": "number"
}
}
},
"name": {
"enum": [
"heat_capacity_cv_contributions"
]
},
"units": {
"enum": [
"cal/mol-K"
]
}
}
}
1 change: 1 addition & 0 deletions dist/js/schema/properties_directory/non_scalar/potential_profile.json
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Expand Up @@ -49,6 +49,7 @@
},
"units": {
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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1 change: 1 addition & 0 deletions dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json
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Expand Up @@ -49,6 +49,7 @@
},
"units": {
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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66 changes: 66 additions & 0 deletions dist/js/schema/properties_directory/non_scalar/thermal_corrections.json
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{
"$id": "properties-directory/non-scalar/thermal-corrections",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Thermal corrections property schema",
"type": "object",
"required": [
"name"
],
"properties": {
"to_energy": {
"description": "thermal correction to energy",
"type": "object",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "scalar schema",
"required": [
"value"
],
"properties": {
"name": {
"enum": [
"to_energy"
]
},
"value": {
"type": "number"
}
}
},
"to_enthalpy": {
"description": "thermal correction to enthalpy",
"type": "object",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "scalar schema",
"required": [
"value"
],
"properties": {
"name": {
"enum": [
"to_enthalpy"
]
},
"value": {
"type": "number"
}
}
},
"name": {
"enum": [
"thermal_corrections"
]
},
"units": {
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
"hartree",
"cm-1",
"Ry",
"eV/atom"
]
}
}
}
1 change: 1 addition & 0 deletions dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json
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Expand Up @@ -280,6 +280,7 @@
},
"units": {
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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78 changes: 78 additions & 0 deletions dist/js/schema/properties_directory/non_scalar/total_entropy_contributions.json
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@@ -0,0 +1,78 @@
{
"$id": "properties-directory/non-scalar/total-entropy-contributions",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Total entropy contributions property schema",
"type": "object",
"required": [
"name"
],
"properties": {
"translational": {
"description": "translational contribution to entropy",
"type": "object",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "scalar schema",
"required": [
"value"
],
"properties": {
"name": {
"enum": [
"translational"
]
},
"value": {
"type": "number"
}
}
},
"rotational": {
"description": "rotational contribution to entropy",
"type": "object",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "scalar schema",
"required": [
"value"
],
"properties": {
"name": {
"enum": [
"rotational"
]
},
"value": {
"type": "number"
}
}
},
"vibrational": {
"description": "vibrational contribution to entropy",
"type": "object",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "scalar schema",
"required": [
"value"
],
"properties": {
"name": {
"enum": [
"vibrational"
]
},
"value": {
"type": "number"
}
}
},
"name": {
"enum": [
"total_entropy_contributions"
]
},
"units": {
"enum": [
"cal/mol-K"
]
}
}
}
1 change: 1 addition & 0 deletions dist/js/schema/properties_directory/scalar/electron_affinity.json
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Expand Up @@ -19,6 +19,7 @@
"oneOf": [
{
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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1 change: 1 addition & 0 deletions dist/js/schema/properties_directory/scalar/fermi_energy.json
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Expand Up @@ -19,6 +19,7 @@
"oneOf": [
{
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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1 change: 1 addition & 0 deletions dist/js/schema/properties_directory/scalar/formation_energy.json
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"oneOf": [
{
"enum": [
"kcal/mol",
"kJ/mol",
"eV",
"J/mol",
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