diff --git a/.github/workflows/cicd.yml b/.github/workflows/cicd.yml index 22d823a12..36c98f533 100644 --- a/.github/workflows/cicd.yml +++ b/.github/workflows/cicd.yml @@ -16,12 +16,12 @@ jobs: steps: - name: Checkout this repository - uses: actions/checkout@v4 + uses: actions/checkout@v6 with: lfs: true - name: Checkout actions repository - uses: actions/checkout@v4 + uses: actions/checkout@v6 with: repository: Exabyte-io/actions token: ${{ secrets.BOT_GITHUB_TOKEN }} @@ -45,12 +45,12 @@ jobs: steps: - name: Checkout this repository - uses: actions/checkout@v4 + uses: actions/checkout@v6 with: lfs: true - name: Checkout actions repository - uses: actions/checkout@v4 + uses: actions/checkout@v6 with: repository: Exabyte-io/actions token: ${{ secrets.BOT_GITHUB_TOKEN }} @@ -72,12 +72,12 @@ jobs: steps: - name: Checkout this repository - uses: actions/checkout@v4 + uses: actions/checkout@v6 with: lfs: true - name: Checkout actions repository - uses: actions/checkout@v4 + uses: actions/checkout@v6 with: repository: Exabyte-io/actions token: ${{ secrets.BOT_GITHUB_TOKEN }} @@ -100,12 +100,12 @@ jobs: steps: - name: Checkout this repository - uses: actions/checkout@v4 + uses: actions/checkout@v6 with: lfs: true - name: Checkout actions repository - uses: actions/checkout@v4 + uses: actions/checkout@v6 with: repository: Exabyte-io/actions token: ${{ secrets.BOT_GITHUB_TOKEN }} @@ -125,12 +125,12 @@ jobs: steps: - name: Checkout this repository - uses: actions/checkout@v4 + uses: actions/checkout@v6 with: lfs: true - name: Checkout actions repository - uses: actions/checkout@v4 + uses: actions/checkout@v6 with: repository: Exabyte-io/actions token: ${{ secrets.BOT_GITHUB_TOKEN }} @@ -152,12 +152,12 @@ jobs: node-version: - 20.x steps: - - uses: actions/checkout@v4 + - uses: actions/checkout@v6 with: lfs: true - name: Setup NodeJS - uses: actions/setup-node@v4 + uses: actions/setup-node@v6 with: node-version: ${{ matrix.node-version }} registry-url: https://registry.npmjs.org @@ -179,7 +179,7 @@ jobs: FOLDER: docs #directory to generate index - name: Deploy - uses: peaceiris/actions-gh-pages@v3 + uses: peaceiris/actions-gh-pages@v4 # If you're changing the branch from main, # also change the `main` in `refs/heads/main` # below accordingly. diff --git a/dist/js/schema/software_directory/modeling/lammps.json b/dist/js/schema/software_directory/modeling/lammps.json new file mode 100644 index 000000000..9ea1a130a --- /dev/null +++ b/dist/js/schema/software_directory/modeling/lammps.json @@ -0,0 +1,76 @@ +{ + "$id": "software-directory/modeling/lammps", + "$schema": "http://json-schema.org/draft-07/schema#", + "title": "LAMMPS", + "type": "object", + "properties": { + "name": { + "enum": [ + "lammps" + ], + "description": "entity name", + "type": "string" + }, + "summary": { + "enum": [ + "LAMMPS" + ], + "description": "Application's short description.", + "type": "string" + }, + "version": { + "enum": [ + "2025.07.22.2" + ], + "description": "Application version. e.g. 5.3.5", + "type": "string" + }, + "build": { + "enum": [ + "GNU", + "Intel", + "CUDA" + ], + "description": "Application build. e.g. VTST", + "type": "string" + }, + "exec": { + "enum": [ + "lmp" + ] + }, + "shortName": { + "description": "The short name of the application. e.g. qe", + "type": "string" + }, + "isDefault": { + "description": "Whether the build is the default build", + "type": "boolean", + "default": false + }, + "hasAdvancedComputeOptions": { + "description": "Whether advanced compute options are present", + "type": "boolean" + }, + "isLicensed": { + "description": "Whether licensing is present", + "type": "boolean" + }, + "_id": { + "description": "entity identity", + "type": "string" + }, + "slug": { + "description": "entity slug", + "type": "string" + }, + "systemName": { + "type": "string" + }, + "schemaVersion": { + "description": "entity's schema version. Used to distinct between different schemas.", + "type": "string", + "default": "2022.8.16" + } + } +} \ No newline at end of file diff --git a/dist/js/schemas.json b/dist/js/schemas.json index 1f4e9ce46..4a8d6365b 100644 --- a/dist/js/schemas.json +++ b/dist/js/schemas.json @@ -1 +1 @@ -[{"$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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For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. 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. 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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","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."}}},{"$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. 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","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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For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. 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. 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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","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."}}},{"$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. 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","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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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 674f17ead..3b0c4e7eb 100644 --- a/dist/js/types.d.ts +++ b/dist/js/types.d.ts @@ -55086,6 +55086,55 @@ export interface EspressoAppSchema { summary?: "Quantum Espresso"; version?: "5.2.1" | "5.4.0" | "6.0.0" | "6.3" | "6.4.1" | "6.5.0" | "6.6.0" | "6.7.0" | "6.8.0" | "7.0" | "7.2" | "7.3"; } +/** Schema dist/js/schema/software_directory/modeling/lammps.json */ +export interface LAMMPS { + /** + * entity name + */ + name?: "lammps"; + /** + * Application's short description. + */ + summary?: "LAMMPS"; + /** + * Application version. e.g. 5.3.5 + */ + version?: "2025.07.22.2"; + /** + * Application build. e.g. VTST + */ + build?: "GNU" | "Intel" | "CUDA"; + exec?: "lmp"; + /** + * The short name of the application. e.g. qe + */ + shortName?: string; + /** + * Whether the build is the default build + */ + isDefault?: boolean; + /** + * Whether advanced compute options are present + */ + hasAdvancedComputeOptions?: boolean; + /** + * Whether licensing is present + */ + isLicensed?: boolean; + /** + * entity identity + */ + _id?: string; + /** + * entity slug + */ + slug?: string; + systemName?: string; + /** + * entity's schema version. Used to distinct between different schemas. + */ + schemaVersion?: string; +} /** Schema dist/js/schema/software_directory/modeling/nwchem.json */ export interface NWChem { /** diff --git a/package-lock.json b/package-lock.json index 5f6372b5e..cbeebd966 100644 --- a/package-lock.json +++ b/package-lock.json @@ -9,28 +9,28 @@ "version": "0.0.0", "license": "Apache-2.0", "dependencies": { - "@babel/cli": "^7.27.0", - "@babel/core": "^7.26.10", - "@babel/eslint-parser": "^7.27.0", + "@babel/cli": "^7.28.6", + "@babel/core": "^7.29.0", + "@babel/eslint-parser": "^7.28.6", "@babel/plugin-proposal-class-properties": "^7.18.6", - "@babel/preset-env": "^7.26.9", - "@babel/preset-react": "^7.26.3", - "@babel/preset-typescript": "^7.27.0", - "@babel/register": "^7.25.9", - "@babel/runtime-corejs3": "^7.27.0", + "@babel/preset-env": "^7.29.0", + "@babel/preset-react": "^7.28.5", + "@babel/preset-typescript": "^7.28.5", + "@babel/register": "^7.28.6", + "@babel/runtime-corejs3": "^7.29.0", "@mat3ra/utils": "2026.3.7-0", "@types/chai": "^4.3.20", "@types/js-yaml": "^4.0.9", "@types/json-schema-merge-allof": "^0.6.5", "@types/mocha": "^10.0.10", - "ajv": "^8.17.1", + "ajv": "^8.18.0", "ajv-formats": "^2.1.1", - "js-yaml": "^4.1.0", + "js-yaml": "^4.1.1", "json-schema": "^0.4.0", "json-schema-deref-sync": "0.14.0", "json-schema-merge-allof": "^0.8.1", "json-schema-to-typescript": "^15.0.4", - "lodash": "4.17.21" + "lodash": "4.17.23" }, "devDependencies": { "@exabyte-io/eslint-config": "2025.5.13-0", @@ -40,17 +40,17 @@ "chai": "4.5.0", "eslint": "^7.32.0", "eslint-config-airbnb": "^19.0.4", - "eslint-config-prettier": "^8.10.0", + "eslint-config-prettier": "^8.10.2", "eslint-import-resolver-exports": "^1.0.0-beta.5", "eslint-import-resolver-meteor": "^0.4.0", "eslint-import-resolver-node": "^0.3.9", - "eslint-plugin-import": "^2.31.0", - "eslint-plugin-jsdoc": "^50.6.9", - "eslint-plugin-jsonc": "^2.20.0", + "eslint-plugin-import": "^2.32.0", + "eslint-plugin-jsdoc": "^50.8.0", + "eslint-plugin-jsonc": "^2.21.1", "eslint-plugin-jsx-a11y": "^6.10.2", "eslint-plugin-mui-path-imports": "0.0.15", - "eslint-plugin-prettier": "^4.2.1", - "eslint-plugin-react": "^7.37.4", + "eslint-plugin-prettier": "^4.2.5", + "eslint-plugin-react": "^7.37.5", "eslint-plugin-react-hooks": "^4.6.2", "eslint-plugin-simple-import-sort": "^7.0.0", "husky": "^7.0.4", @@ -97,12 +97,12 @@ } }, "node_modules/@babel/cli": { - "version": "7.27.0", - "resolved": "https://registry.npmjs.org/@babel/cli/-/cli-7.27.0.tgz", - "integrity": "sha512-bZfxn8DRxwiVzDO5CEeV+7IqXeCkzI4yYnrQbpwjT76CUyossQc6RYE7n+xfm0/2k40lPaCpW0FhxYs7EBAetw==", + "version": "7.28.6", + "resolved": "https://registry.npmjs.org/@babel/cli/-/cli-7.28.6.tgz", + "integrity": "sha512-6EUNcuBbNkj08Oj4gAZ+BUU8yLCgKzgVX4gaTh09Ya2C8ICM4P+G30g4m3akRxSYAp3A/gnWchrNst7px4/nUQ==", "license": "MIT", "dependencies": { - "@jridgewell/trace-mapping": "^0.3.25", + "@jridgewell/trace-mapping": "^0.3.28", "commander": "^6.2.0", "convert-source-map": "^2.0.0", "fs-readdir-recursive": "^1.1.0", @@ -126,44 +126,44 @@ } }, "node_modules/@babel/code-frame": { - "version": "7.26.2", - "resolved": "https://registry.npmjs.org/@babel/code-frame/-/code-frame-7.26.2.tgz", - "integrity": "sha512-RJlIHRueQgwWitWgF8OdFYGZX328Ax5BCemNGlqHfplnRT9ESi8JkFlvaVYbS+UubVY6dpv87Fs2u5M29iNFVQ==", + "version": "7.29.0", + "resolved": "https://registry.npmjs.org/@babel/code-frame/-/code-frame-7.29.0.tgz", + "integrity": "sha512-9NhCeYjq9+3uxgdtp20LSiJXJvN0FeCtNGpJxuMFZ1Kv3cWUNb6DOhJwUvcVCzKGR66cw4njwM6hrJLqgOwbcw==", "license": "MIT", "dependencies": { - "@babel/helper-validator-identifier": "^7.25.9", + "@babel/helper-validator-identifier": "^7.28.5", "js-tokens": "^4.0.0", - "picocolors": "^1.0.0" + "picocolors": "^1.1.1" }, "engines": { "node": ">=6.9.0" } }, "node_modules/@babel/compat-data": { - "version": "7.26.8", - "resolved": "https://registry.npmjs.org/@babel/compat-data/-/compat-data-7.26.8.tgz", - "integrity": 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"@babel/types": "^7.26.10", + "version": "7.29.0", + "resolved": "https://registry.npmjs.org/@babel/core/-/core-7.29.0.tgz", + "integrity": "sha512-CGOfOJqWjg2qW/Mb6zNsDm+u5vFQ8DxXfbM09z69p5Z6+mE1ikP2jUXw+j42Pf1XTYED2Rni5f95npYeuwMDQA==", + "license": "MIT", + "dependencies": { + "@babel/code-frame": "^7.29.0", + "@babel/generator": "^7.29.0", + "@babel/helper-compilation-targets": "^7.28.6", + "@babel/helper-module-transforms": "^7.28.6", + "@babel/helpers": "^7.28.6", + "@babel/parser": "^7.29.0", + "@babel/template": "^7.28.6", + "@babel/traverse": "^7.29.0", + "@babel/types": "^7.29.0", + "@jridgewell/remapping": "^2.3.5", "convert-source-map": "^2.0.0", "debug": "^4.1.0", "gensync": "^1.0.0-beta.2", @@ -179,9 +179,9 @@ } }, "node_modules/@babel/eslint-parser": { - "version": "7.27.0", - "resolved": "https://registry.npmjs.org/@babel/eslint-parser/-/eslint-parser-7.27.0.tgz", - "integrity": 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"^7.37.5", "eslint-plugin-react-hooks": "^4.6.2", "eslint-plugin-simple-import-sort": "^7.0.0", "husky": "^7.0.4", @@ -59,26 +59,26 @@ "license": "Apache-2.0", "dependencies": { "@mat3ra/utils": "2026.3.7-0", - "@babel/cli": "^7.27.0", - "@babel/core": "^7.26.10", - "@babel/eslint-parser": "^7.27.0", + "@babel/cli": "^7.28.6", + "@babel/core": "^7.29.0", + "@babel/eslint-parser": "^7.28.6", "@babel/plugin-proposal-class-properties": "^7.18.6", - "@babel/preset-env": "^7.26.9", - "@babel/preset-react": "^7.26.3", - "@babel/preset-typescript": "^7.27.0", - "@babel/register": "^7.25.9", - "@babel/runtime-corejs3": "^7.27.0", + "@babel/preset-env": "^7.29.0", + "@babel/preset-react": "^7.28.5", + "@babel/preset-typescript": "^7.28.5", + "@babel/register": "^7.28.6", + "@babel/runtime-corejs3": "^7.29.0", "@types/chai": "^4.3.20", "@types/js-yaml": "^4.0.9", "@types/json-schema-merge-allof": "^0.6.5", "@types/mocha": "^10.0.10", - "ajv": "^8.17.1", + "ajv": "^8.18.0", "ajv-formats": 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(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. 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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. 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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","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. 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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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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For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. 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Required on job submission.","type":"object","properties":{"fqdn":{"description":"FQDN of the cluster. e.g. master-1-staging.exabyte.io","type":"string"},"jid":{"description":"Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io","type":"string"}}},"errors":{"description":"Computation error. Optional. Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},{"$id":"job","$schema":"http://json-schema.org/draft-07/schema#","title":"job schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"job base schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata 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. 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Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.","type":"string"},"email":{"description":"Email address to notify about job execution.","type":"string"},"maxCPU":{"description":"Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.","type":"integer"},"arguments":{"description":"Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"quantum espresso arguments schema","type":"object","properties":{"nimage":{"description":"Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.","type":"integer","default":1,"minimum":1,"maximum":100},"npools":{"description":"Each image can be subpartitioned into `pools`, each taking care of a group of k-points.","type":"integer","default":1,"minimum":1,"maximum":100},"nband":{"description":"Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).","type":"integer","default":1,"minimum":1,"maximum":100},"ntg":{"description":"In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.","type":"integer","default":1,"minimum":1,"maximum":100},"ndiag":{"description":"A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. 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Appears only if something happens on jobs execution.","type":"array","items":{"type":"object","properties":{"domain":{"description":"Domain of the error appearance (internal).","type":"string","enum":["rupy","alfred","celim","webapp"]},"reason":{"description":"Should be a short, unique, machine-readable error code string. e.g. FileNotFound","type":"string"},"message":{"description":"Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'","type":"string"},"traceback":{"description":"Full machine-readable error traceback. e.g. FileNotFound","type":"string"}}}},"excludeFilesPattern":{"description":"A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix","type":"string"}},"required":["queue","nodes","ppn","timeLimit"]},"_project":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"_material":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"parent":{"$schema":"http://json-schema.org/draft-07/schema#","title":"entity reference schema","type":"object","properties":{"_id":{"description":"entity identity","type":"string"},"cls":{"description":"entity class","type":"string"},"slug":{"description":"entity slug","type":"string"}},"required":["_id"]},"runtimeContext":{"description":"Context variables that the job will have access to at runtime","type":"object"},"scopeTrack":{"description":"history of the workflow scope on each update","type":"array","items":{"type":"object","properties":{"repetition":{"type":"number"},"scope":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow scope schema","type":"object","properties":{"global":{"type":"object","additionalProperties":true},"local":{"type":"object","additionalProperties":true}},"required":["global","local"]}}}}},"required":["status","compute","_project"]}],"properties":{"workflow":{"$schema":"http://json-schema.org/draft-07/schema#","title":"workflow schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"base workflow schema","type":"object","allOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"Named defaultable has metadata 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. 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Below enums are for Azure, then AWS circa 2022-08, hence the duplication.","type":"string","enum":["D","OR","OF","OFplus","SR","SF","SFplus","OR4","OR8","OR16","SR4","SR8","SR16","GOF","G4OF","G8OF","GSF","G4SF","G8SF"]},"nodes":{"description":"number of nodes used for the job inside the RMS.","type":"integer"},"ppn":{"description":"number of CPUs used for the job inside the RMS.","type":"integer"},"timeLimit":{"description":"Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'","type":"string"},"timeLimitType":{"description":"Convention to use when reasoning about time limits","type":"string","default":"per single attempt","enum":["per single attempt","compound"]},"isRestartable":{"description":"Job is allowed to restart on termination.","type":"boolean","default":true},"notify":{"description":"Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. 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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/material/__init__.py b/src/py/mat3ra/esse/models/material/__init__.py index 6c5a38f0a..317339e3c 100644 --- a/src/py/mat3ra/esse/models/material/__init__.py +++ b/src/py/mat3ra/esse/models/material/__init__.py @@ -285,7 +285,7 @@ class VolumeSchema(BaseModel): value: float -class Name566(Enum): +class Name567(Enum): density = "density" @@ -308,7 +308,7 @@ class ScalarSchema(BaseModel): value: float -class Name567(Enum): +class Name568(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name568(Enum): +class Name569(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name569(Enum): +class Name570(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name570(Enum): +class Name571(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name571(Enum): +class Name572(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name572(Enum): +class Name573(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name572 + name: Name573 """ 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 5384c8f54..9e09aad41 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 @@ -285,7 +285,7 @@ class VolumeSchema(BaseModel): value: float -class Name724(Enum): +class Name725(Enum): density = "density" @@ -308,7 +308,7 @@ class ScalarSchema(BaseModel): value: float -class Name725(Enum): +class Name726(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name726(Enum): +class Name727(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name727(Enum): +class Name728(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name728(Enum): +class Name729(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name729(Enum): +class Name730(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name730(Enum): +class Name731(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name730 + name: Name731 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -740,7 +740,7 @@ class LatticeSchema77(BaseModel): ) -class Name731(Enum): +class Name732(Enum): volume = "volume" @@ -754,7 +754,7 @@ class VolumeSchema77(BaseModel): value: float -class Name732(Enum): +class Name733(Enum): density = "density" @@ -777,7 +777,7 @@ class ScalarSchema93(BaseModel): value: float -class Name733(Enum): +class Name734(Enum): symmetry = "symmetry" @@ -797,7 +797,7 @@ class SymmetrySchema77(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name734(Enum): +class Name735(Enum): elemental_ratio = "elemental_ratio" @@ -810,7 +810,7 @@ class ElementalRatio78(BaseModel): """ -class Name735(Enum): +class Name736(Enum): p_norm = "p-norm" @@ -823,7 +823,7 @@ class PNorm78(BaseModel): value: float -class Name736(Enum): +class Name737(Enum): inchi = "inchi" @@ -832,7 +832,7 @@ class InChIRepresentationSchema78(BaseModel): value: str -class Name737(Enum): +class Name738(Enum): inchi_key = "inchi_key" @@ -892,14 +892,14 @@ class DatabaseSourceSchema77(BaseModel): """ -class Name738(Enum): +class Name739(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema77(BaseModel): - name: Name738 + name: Name739 """ 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 e0bfbbe3e..425d12748 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 @@ -285,7 +285,7 @@ class VolumeSchema(BaseModel): value: float -class Name767(Enum): +class Name768(Enum): density = "density" @@ -308,7 +308,7 @@ class ScalarSchema(BaseModel): value: float -class Name768(Enum): +class Name769(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name769(Enum): +class Name770(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name770(Enum): +class Name771(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name771(Enum): +class Name772(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name772(Enum): +class Name773(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name773(Enum): +class Name774(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name773 + name: Name774 """ 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 7c8b94e89..a3bd50ed6 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 @@ -432,7 +432,7 @@ class VolumeSchema(BaseModel): value: float -class Name579(Enum): +class Name580(Enum): density = "density" @@ -455,7 +455,7 @@ class ScalarSchema(BaseModel): value: float -class Name580(Enum): +class Name581(Enum): symmetry = "symmetry" @@ -475,7 +475,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name581(Enum): +class Name582(Enum): elemental_ratio = "elemental_ratio" @@ -488,7 +488,7 @@ class ElementalRatio(BaseModel): """ -class Name582(Enum): +class Name583(Enum): p_norm = "p-norm" @@ -501,7 +501,7 @@ class PNorm(BaseModel): value: float -class Name583(Enum): +class Name584(Enum): inchi = "inchi" @@ -510,7 +510,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name584(Enum): +class Name585(Enum): inchi_key = "inchi_key" @@ -597,7 +597,7 @@ class FileSourceSchema(BaseModel): """ -class Name585(Enum): +class Name586(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -610,7 +610,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name585 + name: Name586 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -924,7 +924,7 @@ class LatticeSchema61(BaseModel): ) -class Name586(Enum): +class Name587(Enum): volume = "volume" @@ -938,7 +938,7 @@ class VolumeSchema61(BaseModel): value: float -class Name587(Enum): +class Name588(Enum): density = "density" @@ -961,7 +961,7 @@ class ScalarSchema76(BaseModel): value: float -class Name588(Enum): +class Name589(Enum): symmetry = "symmetry" @@ -981,7 +981,7 @@ class SymmetrySchema61(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name589(Enum): +class Name590(Enum): elemental_ratio = "elemental_ratio" @@ -994,7 +994,7 @@ class ElementalRatio62(BaseModel): """ -class Name590(Enum): +class Name591(Enum): p_norm = "p-norm" @@ -1007,7 +1007,7 @@ class PNorm61(BaseModel): value: float -class Name591(Enum): +class Name592(Enum): inchi = "inchi" @@ -1016,7 +1016,7 @@ class InChIRepresentationSchema62(BaseModel): value: str -class Name592(Enum): +class Name593(Enum): inchi_key = "inchi_key" @@ -1076,14 +1076,14 @@ class DatabaseSourceSchema61(BaseModel): """ -class Name593(Enum): +class Name594(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema61(BaseModel): - name: Name593 + name: Name594 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -1400,7 +1400,7 @@ class LatticeSchema62(BaseModel): ) -class Name594(Enum): +class Name595(Enum): volume = "volume" @@ -1414,7 +1414,7 @@ class VolumeSchema62(BaseModel): value: float -class Name595(Enum): +class Name596(Enum): density = "density" @@ -1437,7 +1437,7 @@ class ScalarSchema77(BaseModel): value: float -class Name596(Enum): +class Name597(Enum): symmetry = "symmetry" @@ -1457,7 +1457,7 @@ class SymmetrySchema62(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name597(Enum): +class Name598(Enum): elemental_ratio = "elemental_ratio" @@ -1470,7 +1470,7 @@ class ElementalRatio63(BaseModel): """ -class Name598(Enum): +class Name599(Enum): p_norm = "p-norm" @@ -1483,7 +1483,7 @@ class PNorm62(BaseModel): value: float -class Name599(Enum): +class Name600(Enum): inchi = "inchi" @@ -1492,7 +1492,7 @@ class InChIRepresentationSchema63(BaseModel): value: str -class Name600(Enum): +class Name601(Enum): inchi_key = "inchi_key" @@ -1552,14 +1552,14 @@ class DatabaseSourceSchema62(BaseModel): """ -class Name601(Enum): +class Name602(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema62(BaseModel): - name: Name601 + name: Name602 """ 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 167420230..9264092d3 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 @@ -432,7 +432,7 @@ class VolumeSchema(BaseModel): value: float -class Name603(Enum): +class Name604(Enum): density = "density" @@ -455,7 +455,7 @@ class ScalarSchema(BaseModel): value: float -class Name604(Enum): +class Name605(Enum): symmetry = "symmetry" @@ -475,7 +475,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name605(Enum): +class Name606(Enum): elemental_ratio = "elemental_ratio" @@ -488,7 +488,7 @@ class ElementalRatio(BaseModel): """ -class Name606(Enum): +class Name607(Enum): p_norm = "p-norm" @@ -501,7 +501,7 @@ class PNorm(BaseModel): value: float -class Name607(Enum): +class Name608(Enum): inchi = "inchi" @@ -510,7 +510,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name608(Enum): +class Name609(Enum): inchi_key = "inchi_key" @@ -597,7 +597,7 @@ class FileSourceSchema(BaseModel): """ -class Name609(Enum): +class Name610(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -610,7 +610,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name609 + name: Name610 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -924,7 +924,7 @@ class LatticeSchema64(BaseModel): ) -class Name610(Enum): +class Name611(Enum): volume = "volume" @@ -938,7 +938,7 @@ class VolumeSchema64(BaseModel): value: float -class Name611(Enum): +class Name612(Enum): density = "density" @@ -961,7 +961,7 @@ class ScalarSchema79(BaseModel): value: float -class Name612(Enum): +class Name613(Enum): symmetry = "symmetry" @@ -981,7 +981,7 @@ class SymmetrySchema64(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name613(Enum): +class Name614(Enum): elemental_ratio = "elemental_ratio" @@ -994,7 +994,7 @@ class ElementalRatio65(BaseModel): """ -class Name614(Enum): +class Name615(Enum): p_norm = "p-norm" @@ -1007,7 +1007,7 @@ class PNorm64(BaseModel): value: float -class Name615(Enum): +class Name616(Enum): inchi = "inchi" @@ -1016,7 +1016,7 @@ class InChIRepresentationSchema65(BaseModel): value: str -class Name616(Enum): +class Name617(Enum): inchi_key = "inchi_key" @@ -1076,14 +1076,14 @@ class DatabaseSourceSchema64(BaseModel): """ -class Name617(Enum): +class Name618(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema64(BaseModel): - name: Name617 + name: Name618 """ 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 e4a7d55ae..98ffefea2 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 @@ -419,7 +419,7 @@ class VolumeSchema(BaseModel): value: float -class Name650(Enum): +class Name651(Enum): density = "density" @@ -442,7 +442,7 @@ class ScalarSchema(BaseModel): value: float -class Name651(Enum): +class Name652(Enum): symmetry = "symmetry" @@ -462,7 +462,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name652(Enum): +class Name653(Enum): elemental_ratio = "elemental_ratio" @@ -475,7 +475,7 @@ class ElementalRatio(BaseModel): """ -class Name653(Enum): +class Name654(Enum): p_norm = "p-norm" @@ -488,7 +488,7 @@ class PNorm(BaseModel): value: float -class Name654(Enum): +class Name655(Enum): inchi = "inchi" @@ -497,7 +497,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name655(Enum): +class Name656(Enum): inchi_key = "inchi_key" @@ -584,7 +584,7 @@ class FileSourceSchema(BaseModel): """ -class Name656(Enum): +class Name657(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -597,7 +597,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name656 + name: Name657 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -903,7 +903,7 @@ class LatticeSchema68(BaseModel): ) -class Name657(Enum): +class Name658(Enum): volume = "volume" @@ -917,7 +917,7 @@ class VolumeSchema68(BaseModel): value: float -class Name658(Enum): +class Name659(Enum): density = "density" @@ -940,7 +940,7 @@ class ScalarSchema84(BaseModel): value: float -class Name659(Enum): +class Name660(Enum): symmetry = "symmetry" @@ -960,7 +960,7 @@ class SymmetrySchema68(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name660(Enum): +class Name661(Enum): elemental_ratio = "elemental_ratio" @@ -973,7 +973,7 @@ class ElementalRatio69(BaseModel): """ -class Name661(Enum): +class Name662(Enum): p_norm = "p-norm" @@ -986,7 +986,7 @@ class PNorm69(BaseModel): value: float -class Name662(Enum): +class Name663(Enum): inchi = "inchi" @@ -995,7 +995,7 @@ class InChIRepresentationSchema69(BaseModel): value: str -class Name663(Enum): +class Name664(Enum): inchi_key = "inchi_key" @@ -1055,14 +1055,14 @@ class DatabaseSourceSchema68(BaseModel): """ -class Name664(Enum): +class Name665(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema68(BaseModel): - name: Name664 + name: Name665 """ 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 23d3bfa04..34ab2c631 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 @@ -427,7 +427,7 @@ class VolumeSchema(BaseModel): value: float -class Name690(Enum): +class Name691(Enum): density = "density" @@ -450,7 +450,7 @@ class ScalarSchema(BaseModel): value: float -class Name691(Enum): +class Name692(Enum): symmetry = "symmetry" @@ -470,7 +470,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name692(Enum): +class Name693(Enum): elemental_ratio = "elemental_ratio" @@ -483,7 +483,7 @@ class ElementalRatio(BaseModel): """ -class Name693(Enum): +class Name694(Enum): p_norm = "p-norm" @@ -496,7 +496,7 @@ class PNorm(BaseModel): value: float -class Name694(Enum): +class Name695(Enum): inchi = "inchi" @@ -505,7 +505,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name695(Enum): +class Name696(Enum): inchi_key = "inchi_key" @@ -592,7 +592,7 @@ class FileSourceSchema(BaseModel): """ -class Name696(Enum): +class Name697(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -605,7 +605,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name696 + name: Name697 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -911,7 +911,7 @@ class LatticeSchema73(BaseModel): ) -class Name697(Enum): +class Name698(Enum): volume = "volume" @@ -925,7 +925,7 @@ class VolumeSchema73(BaseModel): value: float -class Name698(Enum): +class Name699(Enum): density = "density" @@ -948,7 +948,7 @@ class ScalarSchema89(BaseModel): value: float -class Name699(Enum): +class Name700(Enum): symmetry = "symmetry" @@ -968,7 +968,7 @@ class SymmetrySchema73(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name700(Enum): +class Name701(Enum): elemental_ratio = "elemental_ratio" @@ -981,7 +981,7 @@ class ElementalRatio74(BaseModel): """ -class Name701(Enum): +class Name702(Enum): p_norm = "p-norm" @@ -994,7 +994,7 @@ class PNorm74(BaseModel): value: float -class Name702(Enum): +class Name703(Enum): inchi = "inchi" @@ -1003,7 +1003,7 @@ class InChIRepresentationSchema74(BaseModel): value: str -class Name703(Enum): +class Name704(Enum): inchi_key = "inchi_key" @@ -1063,14 +1063,14 @@ class DatabaseSourceSchema73(BaseModel): """ -class Name704(Enum): +class Name705(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema73(BaseModel): - name: Name704 + name: Name705 """ 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 80a27e49c..56bcdf251 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 @@ -285,7 +285,7 @@ class VolumeSchema(BaseModel): value: float -class Name631(Enum): +class Name632(Enum): density = "density" @@ -308,7 +308,7 @@ class ScalarSchema(BaseModel): value: float -class Name632(Enum): +class Name633(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name633(Enum): +class Name634(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name634(Enum): +class Name635(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name635(Enum): +class Name636(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name636(Enum): +class Name637(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name637(Enum): +class Name638(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name637 + name: Name638 """ 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 8a2b56d8b..f0d0aec78 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 @@ -285,7 +285,7 @@ class VolumeSchema(BaseModel): value: float -class Name786(Enum): +class Name787(Enum): density = "density" @@ -308,7 +308,7 @@ class ScalarSchema(BaseModel): value: float -class Name787(Enum): +class Name788(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name788(Enum): +class Name789(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name789(Enum): +class Name790(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name790(Enum): +class Name791(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name791(Enum): +class Name792(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name792(Enum): +class Name793(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name792 + name: Name793 """ 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 d0565b9fc..816a7eb8b 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 @@ -291,7 +291,7 @@ class VolumeSchema(BaseModel): value: float -class Name775(Enum): +class Name776(Enum): density = "density" @@ -314,7 +314,7 @@ class ScalarSchema(BaseModel): value: float -class Name776(Enum): +class Name777(Enum): symmetry = "symmetry" @@ -334,7 +334,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name777(Enum): +class Name778(Enum): elemental_ratio = "elemental_ratio" @@ -347,7 +347,7 @@ class ElementalRatio(BaseModel): """ -class Name778(Enum): +class Name779(Enum): p_norm = "p-norm" @@ -360,7 +360,7 @@ class PNorm(BaseModel): value: float -class Name779(Enum): +class Name780(Enum): inchi = "inchi" @@ -369,7 +369,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name780(Enum): +class Name781(Enum): inchi_key = "inchi_key" @@ -456,7 +456,7 @@ class FileSourceSchema(BaseModel): """ -class Name781(Enum): +class Name782(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -469,7 +469,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name781 + name: Name782 """ 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 0aa85f929..1537b016d 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 @@ -285,7 +285,7 @@ class VolumeSchema(BaseModel): value: float -class Name707(Enum): +class Name708(Enum): density = "density" @@ -308,7 +308,7 @@ class ScalarSchema(BaseModel): value: float -class Name708(Enum): +class Name709(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name709(Enum): +class Name710(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name710(Enum): +class Name711(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name711(Enum): +class Name712(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name712(Enum): +class Name713(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name713(Enum): +class Name714(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name713 + name: Name714 """ 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 065ad1ceb..c1715d009 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 @@ -285,7 +285,7 @@ class VolumeSchema(BaseModel): value: float -class Name715(Enum): +class Name716(Enum): density = "density" @@ -308,7 +308,7 @@ class ScalarSchema(BaseModel): value: float -class Name716(Enum): +class Name717(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name717(Enum): +class Name718(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name718(Enum): +class Name719(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name719(Enum): +class Name720(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name720(Enum): +class Name721(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name721(Enum): +class Name722(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name721 + name: Name722 """ 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 0b1928fa3..f86d8268b 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 @@ -285,7 +285,7 @@ class VolumeSchema(BaseModel): value: float -class Name740(Enum): +class Name741(Enum): density = "density" @@ -308,7 +308,7 @@ class ScalarSchema(BaseModel): value: float -class Name741(Enum): +class Name742(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name742(Enum): +class Name743(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name743(Enum): +class Name744(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name744(Enum): +class Name745(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name745(Enum): +class Name746(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name746(Enum): +class Name747(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name746 + name: Name747 """ 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 03d6d3bf6..3c5f8d3f3 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 @@ -419,7 +419,7 @@ class VolumeSchema(BaseModel): value: float -class Name666(Enum): +class Name667(Enum): density = "density" @@ -442,7 +442,7 @@ class ScalarSchema(BaseModel): value: float -class Name667(Enum): +class Name668(Enum): symmetry = "symmetry" @@ -462,7 +462,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name668(Enum): +class Name669(Enum): elemental_ratio = "elemental_ratio" @@ -475,7 +475,7 @@ class ElementalRatio(BaseModel): """ -class Name669(Enum): +class Name670(Enum): p_norm = "p-norm" @@ -488,7 +488,7 @@ class PNorm(BaseModel): value: float -class Name670(Enum): +class Name671(Enum): inchi = "inchi" @@ -497,7 +497,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name671(Enum): +class Name672(Enum): inchi_key = "inchi_key" @@ -584,7 +584,7 @@ class FileSourceSchema(BaseModel): """ -class Name672(Enum): +class Name673(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -597,7 +597,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name672 + name: Name673 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -903,7 +903,7 @@ class LatticeSchema70(BaseModel): ) -class Name673(Enum): +class Name674(Enum): volume = "volume" @@ -917,7 +917,7 @@ class VolumeSchema70(BaseModel): value: float -class Name674(Enum): +class Name675(Enum): density = "density" @@ -940,7 +940,7 @@ class ScalarSchema86(BaseModel): value: float -class Name675(Enum): +class Name676(Enum): symmetry = "symmetry" @@ -960,7 +960,7 @@ class SymmetrySchema70(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name676(Enum): +class Name677(Enum): elemental_ratio = "elemental_ratio" @@ -973,7 +973,7 @@ class ElementalRatio71(BaseModel): """ -class Name677(Enum): +class Name678(Enum): p_norm = "p-norm" @@ -986,7 +986,7 @@ class PNorm71(BaseModel): value: float -class Name678(Enum): +class Name679(Enum): inchi = "inchi" @@ -995,7 +995,7 @@ class InChIRepresentationSchema71(BaseModel): value: str -class Name679(Enum): +class Name680(Enum): inchi_key = "inchi_key" @@ -1055,14 +1055,14 @@ class DatabaseSourceSchema70(BaseModel): """ -class Name680(Enum): +class Name681(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema70(BaseModel): - name: Name680 + name: Name681 """ Name of the consistency check that is performed, which is listed in an enum. """ @@ -1379,7 +1379,7 @@ class LatticeSchema71(BaseModel): ) -class Name681(Enum): +class Name682(Enum): volume = "volume" @@ -1393,7 +1393,7 @@ class VolumeSchema71(BaseModel): value: float -class Name682(Enum): +class Name683(Enum): density = "density" @@ -1416,7 +1416,7 @@ class ScalarSchema87(BaseModel): value: float -class Name683(Enum): +class Name684(Enum): symmetry = "symmetry" @@ -1436,7 +1436,7 @@ class SymmetrySchema71(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name684(Enum): +class Name685(Enum): elemental_ratio = "elemental_ratio" @@ -1449,7 +1449,7 @@ class ElementalRatio72(BaseModel): """ -class Name685(Enum): +class Name686(Enum): p_norm = "p-norm" @@ -1462,7 +1462,7 @@ class PNorm72(BaseModel): value: float -class Name686(Enum): +class Name687(Enum): inchi = "inchi" @@ -1471,7 +1471,7 @@ class InChIRepresentationSchema72(BaseModel): value: str -class Name687(Enum): +class Name688(Enum): inchi_key = "inchi_key" @@ -1531,14 +1531,14 @@ class DatabaseSourceSchema71(BaseModel): """ -class Name688(Enum): +class Name689(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" class MaterialConsistencyCheckSchema71(BaseModel): - name: Name688 + name: Name689 """ 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 43113e5b4..8efc1bc6a 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 @@ -285,7 +285,7 @@ class VolumeSchema(BaseModel): value: float -class Name621(Enum): +class Name622(Enum): density = "density" @@ -308,7 +308,7 @@ class ScalarSchema(BaseModel): value: float -class Name622(Enum): +class Name623(Enum): symmetry = "symmetry" @@ -328,7 +328,7 @@ class SymmetrySchema(BaseModel): name: Literal["2#-datamodel-code-generator-#-object-#-special-#"] -class Name623(Enum): +class Name624(Enum): elemental_ratio = "elemental_ratio" @@ -341,7 +341,7 @@ class ElementalRatio(BaseModel): """ -class Name624(Enum): +class Name625(Enum): p_norm = "p-norm" @@ -354,7 +354,7 @@ class PNorm(BaseModel): value: float -class Name625(Enum): +class Name626(Enum): inchi = "inchi" @@ -363,7 +363,7 @@ class InChIRepresentationSchema(BaseModel): value: str -class Name626(Enum): +class Name627(Enum): inchi_key = "inchi_key" @@ -450,7 +450,7 @@ class FileSourceSchema(BaseModel): """ -class Name627(Enum): +class Name628(Enum): default = "default" atomsTooClose = "atomsTooClose" atomsOverlap = "atomsOverlap" @@ -463,7 +463,7 @@ class Severity(Enum): class MaterialConsistencyCheckSchema(BaseModel): - name: Name627 + name: Name628 """ Name of the consistency check that is performed, which is listed in an enum. """ 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 b839d194e..888836176 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 @@ -19,124 +19,124 @@ class ScalarSchema(BaseModel): value: float -class Name751(Enum): +class Name752(Enum): harris_foulkes = "harris_foulkes" class ScalarSchema97(BaseModel): - name: Optional[Name751] = None + name: Optional[Name752] = None value: float -class Name752(Enum): +class Name753(Enum): smearing = "smearing" class ScalarSchema98(BaseModel): - name: Optional[Name752] = None + name: Optional[Name753] = None value: float -class Name753(Enum): +class Name754(Enum): one_electron = "one_electron" class ScalarSchema99(BaseModel): - name: Optional[Name753] = None + name: Optional[Name754] = None value: float -class Name754(Enum): +class Name755(Enum): hartree = "hartree" class ScalarSchema100(BaseModel): - name: Optional[Name754] = None + name: Optional[Name755] = None value: float -class Name755(Enum): +class Name756(Enum): exchange = "exchange" class ScalarSchema101(BaseModel): - name: Optional[Name755] = None + name: Optional[Name756] = None value: float -class Name756(Enum): +class Name757(Enum): exchange_correlation = "exchange_correlation" class ScalarSchema102(BaseModel): - name: Optional[Name756] = None + name: Optional[Name757] = None value: float -class Name757(Enum): +class Name758(Enum): ewald = "ewald" class ScalarSchema103(BaseModel): - name: Optional[Name757] = None + name: Optional[Name758] = None value: float -class Name758(Enum): +class Name759(Enum): alphaZ = "alphaZ" class ScalarSchema104(BaseModel): - name: Optional[Name758] = None + name: Optional[Name759] = None value: float -class Name759(Enum): +class Name760(Enum): atomic_energy = "atomic_energy" class ScalarSchema105(BaseModel): - name: Optional[Name759] = None + name: Optional[Name760] = None value: float -class Name760(Enum): +class Name761(Enum): eigenvalues = "eigenvalues" class ScalarSchema106(BaseModel): - name: Optional[Name760] = None + name: Optional[Name761] = None value: float -class Name761(Enum): +class Name762(Enum): PAW_double_counting_correction_2 = "PAW_double-counting_correction_2" class ScalarSchema107(BaseModel): - name: Optional[Name761] = None + name: Optional[Name762] = None value: float -class Name762(Enum): +class Name763(Enum): PAW_double_counting_correction_3 = "PAW_double-counting_correction_3" class ScalarSchema108(BaseModel): - name: Optional[Name762] = None + name: Optional[Name763] = None value: float -class Name763(Enum): +class Name764(Enum): hartree_fock = "hartree_fock" class ScalarSchema109(BaseModel): - name: Optional[Name763] = None + name: Optional[Name764] = None value: float -class Name764(Enum): +class Name765(Enum): total_energy_contributions = "total_energy_contributions" @@ -207,5 +207,5 @@ class TotalEnergyContributionsPropertySchema(BaseModel): """ hartree-fock contribution """ - name: Name764 + name: Name765 units: Optional[Units] = None 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 15103a234..3f446cba6 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 Name576(Enum): +class Name577(Enum): ring = "ring" class RingPatternSchema(BaseModel): - name: Name576 + name: Name577 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 Name577(Enum): +class Name578(Enum): special_bond = "special_bond" class SpecialBondPatternSchema(BaseModel): - name: Name577 + name: Name578 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/property/proto_holder.py b/src/py/mat3ra/esse/models/property/proto_holder.py index 8aa2c1457..119dfa99d 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 Name641(Enum): +class Name642(Enum): boundary_conditions = "boundary_conditions" @@ -45,7 +45,7 @@ class Type(Enum): class BoundaryConditionsPropertySchema(BaseModel): - name: Name641 + name: Name642 type: Optional[Type] = "pbc" """ If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab. diff --git a/src/py/mat3ra/esse/models/software_directory/modeling/lammps.py b/src/py/mat3ra/esse/models/software_directory/modeling/lammps.py new file mode 100644 index 000000000..4213717f2 --- /dev/null +++ b/src/py/mat3ra/esse/models/software_directory/modeling/lammps.py @@ -0,0 +1,81 @@ +# generated by datamodel-codegen: +# filename: software_directory/modeling/lammps.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): + lammps = "lammps" + + +class Summary(Enum): + LAMMPS = "LAMMPS" + + +class Version(Enum): + field_2025_07_22_2 = "2025.07.22.2" + + +class Build(Enum): + GNU = "GNU" + Intel = "Intel" + CUDA = "CUDA" + + +class Exec(Enum): + lmp = "lmp" + + +class LAMMPS(BaseModel): + name: Optional[Name] = None + """ + entity name + """ + summary: Optional[Summary] = None + """ + Application's short description. + """ + version: Optional[Version] = None + """ + Application version. e.g. 5.3.5 + """ + build: Optional[Build] = None + """ + Application build. e.g. VTST + """ + exec: Optional[Exec] = None + shortName: Optional[str] = None + """ + The short name of the application. e.g. qe + """ + isDefault: Optional[bool] = False + """ + Whether the build is the default build + """ + hasAdvancedComputeOptions: Optional[bool] = None + """ + Whether advanced compute options are present + """ + isLicensed: Optional[bool] = None + """ + Whether licensing is present + """ + id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + slug: Optional[str] = None + """ + entity slug + """ + systemName: Optional[str] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """