/
settings.py
77 lines (71 loc) · 4.56 KB
/
settings.py
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ZERO_WEIGHT_KPOINT_THRESHOLD = 1e-7
SCALAR_PROPERTIES_MANIFEST = {
"total_energy": {"reference": "express.properties.scalar.total_energy.TotalEnergy"},
"fermi_energy": {"reference": "express.properties.scalar.fermi_energy.FermiEnergy"},
"pressure": {"reference": "express.properties.scalar.pressure.Pressure"},
"total_force": {"reference": "express.properties.scalar.total_force.TotalForce"},
"volume": {"reference": "express.properties.scalar.volume.Volume"},
"density": {"reference": "express.properties.scalar.density.Density"},
"elemental_ratio": {"reference": "express.properties.scalar.elemental_ratio.ElementalRatio"},
"p-norm": {"reference": "express.properties.scalar.p_norm.PNorm"},
"zero_point_energy": {"reference": "express.properties.scalar.zero_point_energy.ZeroPointEnergy"},
"surface_energy": {"reference": "express.properties.scalar.scalar_property_context.ScalarPropertyFromContext"},
"reaction_energy_barrier": {"reference": "express.properties.scalar.reaction_energy_barrier.ReactionEnergyBarrier"},
"valence_band_offset": {"reference": "express.properties.scalar.scalar_property_context.ScalarPropertyFromContext"},
}
NON_SCALAR_PROPERTIES_MANIFEST = {
"band_gaps": {"reference": "express.properties.non_scalar.bandgaps.BandGaps"},
"density_of_states": {
"reference": "express.properties.non_scalar.two_dimensional_plot.density_of_states.DensityOfStates"
},
"band_structure": {"reference": "express.properties.non_scalar.two_dimensional_plot.band_structure.BandStructure"},
"stress_tensor": {"reference": "express.properties.non_scalar.stress_tensor.StressTensor"},
"atomic_forces": {"reference": "express.properties.non_scalar.atomic_forces.AtomicForces"},
"atomic_constraints": {"reference": "express.properties.non_scalar.atomic_constraints.AtomicConstraints"},
"total_energy_contributions": {
"reference": "express.properties.non_scalar.total_energy_contributions.TotalEnergyContributions"
},
"material": {"reference": "express.properties.material.Material"},
"symmetry": {"reference": "express.properties.non_scalar.symmetry.Symmetry"},
"workflow:ml_predict": {"reference": "express.properties.workflow.ExabyteMLPredictWorkflow"},
"workflow:pyml_predict": {"reference": "express.properties.workflow.PyMLTrainAndPredictWorkflow"},
"phonon_dos": {"reference": "express.properties.non_scalar.two_dimensional_plot.phonon_dos.PhononDOS"},
"phonon_dispersions": {
"reference": "express.properties.non_scalar.two_dimensional_plot.phonon_dispersions.PhononDispersions"
},
"magnetic_moments": {"reference": "express.properties.non_scalar.magnetic_moments.MagneticMoments"},
"reaction_energy_profile": {
"reference": "express.properties.non_scalar.two_dimensional_plot.reaction_energy_profile.ReactionEnergyProfile"
},
"potential_profile": {
"reference": "express.properties.non_scalar.two_dimensional_plot.potential_profile.PotentialProfile"
},
"charge_density_profile": {
"reference": "express.properties.non_scalar.two_dimensional_plot.charge_density_profile.ChargeDensityProfile"
},
"file_content": {"reference": "express.properties.non_scalar.file_content.FileContent"},
"average_potential_profile": {
"reference": "express.properties.non_scalar.two_dimensional_plot.average_potential_profile.AveragePotentialProfile" # noqa: E501
},
"dielectric_tensor": {"reference": "express.properties.non_scalar.dielectric_tensor.DielectricTensor"},
"hubbard_u": {"reference": "express.properties.non_scalar.hubbard_u.HubbardU"},
"hubbard_v": {"reference": "express.properties.non_scalar.hubbard_v.HubbardV"},
"hubbard_v_nn": {"reference": "express.properties.non_scalar.hubbard_v_nn.HubbardV_NN"},
}
CONVERGENCE_PROPERTIES = {
"convergence_electronic": {"reference": "express.properties.convergence.electronic.ConvergenceElectronic"},
"convergence_ionic": {"reference": "express.properties.convergence.ionic.ConvergenceIonic"},
}
PROPERTIES_MANIFEST = dict()
PROPERTIES_MANIFEST.update(CONVERGENCE_PROPERTIES)
PROPERTIES_MANIFEST.update(SCALAR_PROPERTIES_MANIFEST)
PROPERTIES_MANIFEST.update(NON_SCALAR_PROPERTIES_MANIFEST)
PARSERS_REGISTRY = {
"espresso": "express.parsers.apps.espresso.parser.EspressoParser",
"vasp": "express.parsers.apps.vasp.parser.VaspParser",
"nwchem": "express.parsers.apps.nwchem.parser.NwchemParser",
"structure": "express.parsers.structure.StructureParser",
"exabyteml": "express.parsers.exabyteml.ExabyteMLParser",
}
# Used to round to zero by default
PRECISION = 9