mat3ra-esse 2024.12.19.post1__py3-none-any.whl → 2025.4.3.post0__py3-none-any.whl
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- mat3ra/esse/data/examples.py +1 -1
- mat3ra/esse/data/properties.py +2 -2
- mat3ra/esse/data/schemas.py +1 -1
- mat3ra/esse/models/__init__.py +1 -1
- mat3ra/esse/models/core/__init__.py +1 -1
- mat3ra/esse/models/core/abstract/_2d_data.py +17 -0
- mat3ra/esse/models/core/abstract/_2d_plot.py +34 -0
- mat3ra/esse/models/core/abstract/_3d_grid.py +14 -0
- mat3ra/esse/models/core/abstract/_3d_tensor.py +19 -0
- mat3ra/esse/models/core/abstract/_3d_vector_basis.py +15 -0
- mat3ra/esse/models/core/abstract/__init__.py +1 -1
- mat3ra/esse/models/core/abstract/point.py +1 -1
- mat3ra/esse/models/core/abstract/vector.py +1 -1
- mat3ra/esse/models/core/primitive/_1d_data_series.py +13 -0
- mat3ra/esse/models/core/primitive/_3d_lattice.py +34 -0
- mat3ra/esse/models/core/primitive/__init__.py +1 -1
- mat3ra/esse/models/core/primitive/array_of_3_booleans.py +1 -1
- mat3ra/esse/models/core/primitive/array_of_3_numbers.py +1 -1
- mat3ra/esse/models/core/primitive/array_of_ids.py +1 -1
- mat3ra/esse/models/core/primitive/array_of_strings.py +1 -1
- mat3ra/esse/models/core/primitive/axis.py +1 -1
- mat3ra/esse/models/core/primitive/group_info.py +1 -1
- mat3ra/esse/models/core/primitive/integer_one_or_zero.py +1 -1
- mat3ra/esse/models/core/primitive/integer_positive_single_digit.py +11 -0
- mat3ra/esse/models/core/primitive/linked_list/__init__.py +1 -1
- mat3ra/esse/models/core/primitive/linked_list/base_node.py +1 -1
- mat3ra/esse/models/core/primitive/linked_list/named_node.py +1 -1
- mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py +1 -1
- mat3ra/esse/models/core/primitive/linked_list/node_with_type.py +1 -1
- mat3ra/esse/models/core/primitive/scalar.py +1 -1
- mat3ra/esse/models/core/primitive/slugified_entry.py +1 -1
- mat3ra/esse/models/core/primitive/slugified_entry_or_slug.py +1 -1
- mat3ra/esse/models/core/primitive/string.py +1 -1
- mat3ra/esse/models/core/reference/__init__.py +2 -2
- mat3ra/esse/models/core/reference/exabyte.py +1 -1
- mat3ra/esse/models/core/reference/experiment/__init__.py +1 -1
- mat3ra/esse/models/core/reference/experiment/condition.py +1 -1
- mat3ra/esse/models/core/reference/experiment/location.py +1 -1
- mat3ra/esse/models/core/reference/literature/__init__.py +1 -1
- mat3ra/esse/models/core/reference/literature/name.py +1 -1
- mat3ra/esse/models/core/reference/literature/pages.py +1 -1
- mat3ra/esse/models/core/reference/modeling/__init__.py +2 -2
- mat3ra/esse/models/core/reference/modeling/exabyte.py +2 -2
- mat3ra/esse/models/core/reusable/__init__.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/__init__.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/value_number.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/value_string.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data_per_orbital_numeric.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data_per_orbital_pair_numeric.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_orbital.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_scalars.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_strings.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_vectors.py +1 -1
- mat3ra/esse/models/core/reusable/band_gap.py +1 -1
- mat3ra/esse/models/core/reusable/categories.py +1 -1
- mat3ra/esse/models/core/reusable/category_path.py +1 -1
- mat3ra/esse/models/core/reusable/dielectric_tensor_component.py +1 -1
- mat3ra/esse/models/core/reusable/energy.py +3 -3
- mat3ra/esse/models/core/reusable/file_metadata.py +1 -1
- mat3ra/esse/models/core/reusable/frequency_function_matrix.py +1 -1
- mat3ra/esse/models/core/reusable/object_storage_container_data.py +1 -1
- mat3ra/esse/models/definitions/__init__.py +1 -1
- mat3ra/esse/models/definitions/constants.py +40 -0
- mat3ra/esse/models/definitions/units.py +4 -4
- mat3ra/esse/models/element.py +11 -12
- mat3ra/esse/models/in_memory_entity/__init__.py +1 -1
- mat3ra/esse/models/in_memory_entity/base.py +2 -35
- mat3ra/esse/models/in_memory_entity/defaultable.py +2 -35
- mat3ra/esse/models/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.py +61 -0
- mat3ra/esse/models/in_memory_entity/named.py +2 -35
- mat3ra/esse/models/in_memory_entity/named_defaultable.py +2 -35
- mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py +2 -35
- mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py +1 -34
- mat3ra/esse/models/job/__init__.py +15 -630
- mat3ra/esse/models/job/base.py +2 -34
- mat3ra/esse/models/job/compute.py +1 -1
- mat3ra/esse/models/material/__init__.py +46 -76
- mat3ra/esse/models/material/consistency_check.py +40 -0
- mat3ra/esse/models/material/conventional.py +1 -1
- mat3ra/esse/models/method/__init__.py +1 -1
- mat3ra/esse/models/method/categorized_method.py +1 -1
- mat3ra/esse/models/method/method_parameters.py +1 -1
- mat3ra/esse/models/method/unit_method.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/diff/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/diff/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/diff/fd.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/hybrid.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/nstruct.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/basisexp.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/lin.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/poly.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/spline.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/volume.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order1.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order2.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/gauss.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/newcot.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/fourier.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/dcomp.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/davidson.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/lintra.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/matf.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/bracket.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/local.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/order1.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/order2.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/cg.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/direct.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/pop.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/stoch.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/root/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/root/bracket.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/root/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/root/iter.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/regression.py +1 -1
- mat3ra/esse/models/methods_category/physical/__init__.py +1 -1
- mat3ra/esse/models/methods_category/physical/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/__init__.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/__init__.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/__init__.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/dunning.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/other.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/pople.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/psp.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/pw.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/smearing.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/tetrahedron.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/localorbital.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/pseudopotential.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/regression.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/unknown.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/cg.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/davidson.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/data.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/dataset.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/linear/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/linear/data_per_property.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/per_feature_item.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/precision.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/precision_per_property.py +1 -1
- mat3ra/esse/models/methods_directory/physical/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/dunning.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/enum_options.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/other.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/pople.py +1 -1
- mat3ra/esse/models/methods_directory/physical/psp/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/physical/psp/file.py +1 -1
- mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +1 -1
- mat3ra/esse/models/methods_directory/physical/pw.py +1 -1
- mat3ra/esse/models/methods_directory/physical/smearing.py +1 -1
- mat3ra/esse/models/methods_directory/physical/tetrahedron.py +1 -1
- mat3ra/esse/models/model/__init__.py +1 -1
- mat3ra/esse/models/model/categorized_model.py +1 -1
- mat3ra/esse/models/model/mixins/__init__.py +1 -1
- mat3ra/esse/models/model/mixins/dft/__init__.py +1 -3
- mat3ra/esse/models/model/mixins/dft/double_hybrid_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dft/enum_options.py +1 -1
- mat3ra/esse/models/model/mixins/dft/gga_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dft/hybrid_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dft/lda_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dft/mgga_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dispersion_correction.py +1 -1
- mat3ra/esse/models/model/mixins/enum_options.py +1 -1
- mat3ra/esse/models/model/mixins/hubbard.py +1 -1
- mat3ra/esse/models/model/mixins/spin_orbit_coupling.py +1 -1
- mat3ra/esse/models/model/mixins/spin_polarization.py +1 -1
- mat3ra/esse/models/model/model_parameters.py +1 -1
- mat3ra/esse/models/model/model_without_method.py +1 -1
- mat3ra/esse/models/models_category/__init__.py +1 -1
- mat3ra/esse/models/models_category/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/abin/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/abin/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/abin/gw.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/double_hybrid.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/gga.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/hybrid.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/lda.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/mgga.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/semp.py +1 -1
- mat3ra/esse/models/models_category/st/__init__.py +1 -1
- mat3ra/esse/models/models_category/st/det/__init__.py +1 -1
- mat3ra/esse/models/models_category/st/det/enum_options.py +1 -1
- mat3ra/esse/models/models_category/st/det/ml/__init__.py +1 -1
- mat3ra/esse/models/models_category/st/det/ml/enum_options.py +1 -1
- mat3ra/esse/models/models_category/st/det/ml/re.py +1 -1
- mat3ra/esse/models/models_category/st/enum_options.py +1 -1
- mat3ra/esse/models/models_directory/__init__.py +1 -1
- mat3ra/esse/models/models_directory/double_hybrid.py +1 -1
- mat3ra/esse/models/models_directory/gga.py +1 -1
- mat3ra/esse/models/models_directory/gw.py +1 -1
- mat3ra/esse/models/models_directory/hybrid.py +1 -1
- mat3ra/esse/models/models_directory/lda.py +1 -1
- mat3ra/esse/models/models_directory/legacy/__init__.py +1 -1
- mat3ra/esse/models/models_directory/legacy/dft.py +1 -1
- mat3ra/esse/models/models_directory/legacy/ml.py +1 -1
- mat3ra/esse/models/models_directory/legacy/unknown.py +1 -1
- mat3ra/esse/models/models_directory/mgga.py +1 -1
- mat3ra/esse/models/models_directory/re.py +1 -1
- mat3ra/esse/models/project.py +1 -34
- mat3ra/esse/models/properties_directory/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/derived_properties.py +12 -13
- mat3ra/esse/models/properties_directory/electronic_configuration.py +1 -1
- mat3ra/esse/models/properties_directory/elemental/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/elemental/atomic_radius.py +5 -6
- mat3ra/esse/models/properties_directory/elemental/electronegativity.py +1 -1
- mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +5 -6
- mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +2 -11
- mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +3 -3
- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +5 -5
- mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/file_content.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +6 -15
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +5 -5
- mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +3 -3
- mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +3 -3
- mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +4 -4
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +27 -27
- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +5 -5
- mat3ra/esse/models/properties_directory/scalar/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/formation_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/pressure.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/surface_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/total_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/total_force.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +3 -3
- mat3ra/esse/models/properties_directory/structural/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/structural/atomic_forces.py +1 -1
- mat3ra/esse/models/properties_directory/structural/basis/__init__.py +10 -36
- mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py +1 -1
- mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py +1 -1
- mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py +5 -6
- mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py +1 -1
- mat3ra/esse/models/properties_directory/structural/basis/atomic_label.py +14 -0
- mat3ra/esse/models/properties_directory/structural/basis/bonds.py +1 -1
- mat3ra/esse/models/properties_directory/structural/density.py +1 -1
- mat3ra/esse/models/properties_directory/structural/elemental_ratio.py +1 -1
- mat3ra/esse/models/properties_directory/structural/inchi.py +1 -1
- mat3ra/esse/models/properties_directory/structural/inchi_key.py +1 -1
- mat3ra/esse/models/properties_directory/structural/lattice/__init__.py +14 -17
- mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py +10 -7
- mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py +5 -6
- mat3ra/esse/models/properties_directory/structural/lattice/type_enum.py +2 -2
- mat3ra/esse/models/properties_directory/structural/lattice/type_extended_enum.py +4 -3
- mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +1 -1
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +5 -5
- mat3ra/esse/models/properties_directory/structural/p_norm.py +1 -1
- mat3ra/esse/models/properties_directory/structural/patterns/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +1 -1
- mat3ra/esse/models/properties_directory/structural/patterns/ring.py +1 -1
- mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +1 -1
- mat3ra/esse/models/properties_directory/structural/symmetry.py +1 -1
- mat3ra/esse/models/properties_directory/structural/volume.py +1 -1
- mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py +1 -1
- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +3 -3
- mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py +1 -1
- mat3ra/esse/models/property/__init__.py +1 -1
- mat3ra/esse/models/property/base/The_source_of_a_property/__init__.py +1 -3
- mat3ra/esse/models/property/base/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +1 -1
- mat3ra/esse/models/property/base/__init__.py +0 -32
- mat3ra/esse/models/property/base.py +200 -0
- mat3ra/esse/models/property/meta/The_source_of_a_property/__init__.py +1 -3
- mat3ra/esse/models/property/meta/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +1 -1
- mat3ra/esse/models/property/meta/__init__.py +0 -32
- mat3ra/esse/models/property/meta.py +200 -0
- mat3ra/esse/models/property/raw/The_source_of_a_property/__init__.py +1 -3
- mat3ra/esse/models/property/raw/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +1 -1
- mat3ra/esse/models/property/raw/__init__.py +0 -32
- mat3ra/esse/models/property/raw.py +200 -0
- mat3ra/esse/models/property/source/The_source_of_a_property/__init__.py +1 -3
- mat3ra/esse/models/property/source/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +1 -1
- mat3ra/esse/models/property/source.py +150 -0
- mat3ra/esse/models/software/__init__.py +1 -1
- mat3ra/esse/models/software/application.py +2 -35
- mat3ra/esse/models/software/executable.py +1 -34
- mat3ra/esse/models/software/flavor.py +1 -34
- mat3ra/esse/models/software/template.py +1 -34
- mat3ra/esse/models/software_directory/ml/__init__.py +1 -1
- mat3ra/esse/models/software_directory/ml/exabyteml.py +1 -1
- mat3ra/esse/models/software_directory/ml/unit/__init__.py +1 -1
- mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +4 -489
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +1 -3
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +1 -93
- mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +1 -93
- mat3ra/esse/models/software_directory/ml/unit/execution/score.py +1 -93
- mat3ra/esse/models/software_directory/ml/unit/execution/train.py +1 -93
- mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +2 -54
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +2 -34
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +4 -36
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +2 -34
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +1 -33
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +1 -33
- mat3ra/esse/models/software_directory/modeling/__init__.py +1 -1
- mat3ra/esse/models/software_directory/modeling/deepmd.py +2 -34
- mat3ra/esse/models/software_directory/modeling/espresso/__init__.py +1 -1
- mat3ra/esse/models/software_directory/modeling/espresso/arguments.py +1 -1
- mat3ra/esse/models/software_directory/modeling/nwchem.py +2 -34
- mat3ra/esse/models/software_directory/modeling/unit/__init__.py +1 -1
- mat3ra/esse/models/software_directory/modeling/unit/execution.py +1 -93
- mat3ra/esse/models/software_directory/modeling/vasp.py +2 -34
- mat3ra/esse/models/software_directory/scripting/__init__.py +1 -1
- mat3ra/esse/models/software_directory/scripting/jupyter_lab.py +2 -34
- mat3ra/esse/models/software_directory/scripting/python.py +1 -33
- mat3ra/esse/models/software_directory/scripting/shell.py +2 -34
- mat3ra/esse/models/software_directory/scripting/unit/__init__.py +1 -1
- mat3ra/esse/models/software_directory/scripting/unit/execution.py +1 -93
- mat3ra/esse/models/system/__init__.py +1 -1
- mat3ra/esse/models/system/_material.py +2 -2
- mat3ra/esse/models/system/_parent_job.py +2 -2
- mat3ra/esse/models/system/_project.py +2 -2
- mat3ra/esse/models/system/bankable.py +1 -1
- mat3ra/esse/models/system/consistency_check.py +2 -8
- mat3ra/esse/models/system/creator.py +2 -2
- mat3ra/esse/models/system/creator_account.py +2 -2
- mat3ra/esse/models/system/database_source.py +1 -1
- mat3ra/esse/models/system/defaultable.py +1 -1
- mat3ra/esse/models/system/description.py +2 -2
- mat3ra/esse/models/system/entity_reference.py +2 -2
- mat3ra/esse/models/system/file_source.py +1 -1
- mat3ra/esse/models/system/has_consistency_check.py +39 -0
- mat3ra/esse/models/system/history.py +1 -1
- mat3ra/esse/models/system/iframe_message.py +1 -1
- mat3ra/esse/models/system/in_set.py +2 -2
- mat3ra/esse/models/system/is_multi_material.py +1 -1
- mat3ra/esse/models/system/is_outdated.py +1 -1
- mat3ra/esse/models/system/job_extended.py +2 -2
- mat3ra/esse/models/system/message.py +1 -1
- mat3ra/esse/models/system/metadata.py +1 -1
- mat3ra/esse/models/system/name.py +1 -1
- mat3ra/esse/models/system/owner.py +2 -2
- mat3ra/esse/models/system/path.py +1 -1
- mat3ra/esse/models/system/path_entity.py +1 -1
- mat3ra/esse/models/system/schema_version.py +1 -1
- mat3ra/esse/models/system/scope.py +1 -1
- mat3ra/esse/models/system/set.py +1 -1
- mat3ra/esse/models/system/sharing.py +1 -1
- mat3ra/esse/models/system/soft_removable.py +1 -1
- mat3ra/esse/models/system/status.py +1 -1
- mat3ra/esse/models/system/tags.py +1 -1
- mat3ra/esse/models/system/timestampable.py +5 -4
- mat3ra/esse/models/system/use_values.py +1 -1
- mat3ra/esse/models/third_party/db/nist_jarvis/{2024.3.13 → 2024_3.13}/__init__.py +1 -1
- mat3ra/esse/models/third_party/db/nist_jarvis/{2024.3.13 → 2024_3.13}/atoms.py +4 -4
- mat3ra/esse/models/third_party/db/nist_jarvis/{2024.3.13 → 2024_3.13}/db_entry.py +4 -4
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py +2 -1989
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py +6 -6
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py +1 -1
- mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw_x.py +1990 -0
- mat3ra/esse/models/workflow/__init__.py +14 -609
- mat3ra/esse/models/workflow/base.py +1 -34
- mat3ra/esse/models/workflow/base_flow.py +1 -1
- mat3ra/esse/models/workflow/scope.py +1 -1
- mat3ra/esse/models/workflow/subworkflow/__init__.py +7 -291
- mat3ra/esse/models/workflow/subworkflow/unit.py +6 -219
- mat3ra/esse/models/workflow/unit/__init__.py +8 -261
- mat3ra/esse/models/workflow/unit/assertion.py +1 -33
- mat3ra/esse/models/workflow/unit/assignment.py +1 -33
- mat3ra/esse/models/workflow/unit/base.py +1 -33
- mat3ra/esse/models/workflow/unit/condition.py +1 -33
- mat3ra/esse/models/workflow/unit/execution.py +1 -93
- mat3ra/esse/models/workflow/unit/input/__init__.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_input.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_inputItem.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_inputItemId.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_inputItemScope.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py +1 -1
- mat3ra/esse/models/workflow/unit/input/_map_input/values.py +1 -1
- mat3ra/esse/models/workflow/unit/io/__init__.py +2 -34
- mat3ra/esse/models/workflow/unit/io/api.py +1 -1
- mat3ra/esse/models/workflow/unit/io/db.py +3 -3
- mat3ra/esse/models/workflow/unit/io/object_storage.py +1 -1
- mat3ra/esse/models/workflow/unit/map.py +1 -33
- mat3ra/esse/models/workflow/unit/processing.py +1 -33
- mat3ra/esse/models/workflow/unit/reduce.py +1 -33
- mat3ra/esse/models/workflow/unit/runtime/__init__.py +1 -1
- mat3ra/esse/models/workflow/unit/runtime/_runtime_item_full_object.py +1 -1
- mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py +1 -1
- mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py +1 -1
- mat3ra/esse/models/workflow/unit/runtime/runtime_item.py +1 -1
- mat3ra/esse/models/workflow/unit/runtime/runtime_items.py +1 -1
- mat3ra/esse/models/workflow/unit/subworkflow.py +1 -33
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.4.3.post0.dist-info}/METADATA +3 -2
- mat3ra_esse-2025.4.3.post0.dist-info/RECORD +471 -0
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.4.3.post0.dist-info}/WHEEL +1 -1
- mat3ra_esse-2024.12.19.post1.dist-info/RECORD +0 -453
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.4.3.post0.dist-info/licenses}/LICENSE.md +0 -0
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.4.3.post0.dist-info}/top_level.txt +0 -0
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Severity level of the problem, which is used in UI to differentiate.
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# filename: system/_material.json
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# version: 0.
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Material class
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Job class
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Project class
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
|
@@ -0,0 +1,39 @@
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# generated by datamodel-codegen:
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|
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# version: 0.28.5
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|
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|
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|
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|
+
|
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|
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from enum import Enum
|
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|
+
from typing import List, Optional
|
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|
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|
|
10
|
+
from pydantic import BaseModel
|
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|
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|
|
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|
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|
|
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|
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class Severity(Enum):
|
|
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|
+
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|
|
15
|
+
warning = "warning"
|
|
16
|
+
error = "error"
|
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|
|
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|
+
|
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+
class ConsistencyCheck(BaseModel):
|
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+
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|
|
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|
+
"""
|
|
22
|
+
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
23
|
+
"""
|
|
24
|
+
name: str
|
|
25
|
+
"""
|
|
26
|
+
Name of the consistency check that is performed, which is listed in an enum.
|
|
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|
+
"""
|
|
28
|
+
severity: Severity
|
|
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|
+
"""
|
|
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|
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Severity level of the problem, which is used in UI to differentiate.
|
|
31
|
+
"""
|
|
32
|
+
message: str
|
|
33
|
+
"""
|
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34
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+
Message generated by the consistency check describing the problem.
|
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35
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+
"""
|
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36
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+
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|
37
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+
|
|
38
|
+
class HasConsistencyCheckSchema(BaseModel):
|
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39
|
+
consistencyChecks: Optional[List[ConsistencyCheck]] = None
|
|
@@ -1,6 +1,6 @@
|
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|
1
1
|
# generated by datamodel-codegen:
|
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2
2
|
# filename: system/in_set.json
|
|
3
|
-
# version: 0.
|
|
3
|
+
# version: 0.28.5
|
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4
4
|
|
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5
5
|
from __future__ import annotations
|
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6
6
|
|
|
@@ -10,7 +10,7 @@ from pydantic import BaseModel, Field
|
|
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10
10
|
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11
11
|
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12
12
|
class EntityReferenceSchema(BaseModel):
|
|
13
|
-
field_id:
|
|
13
|
+
field_id: str = Field(..., alias="_id")
|
|
14
14
|
"""
|
|
15
15
|
entity identity
|
|
16
16
|
"""
|
|
@@ -1,6 +1,6 @@
|
|
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1
1
|
# generated by datamodel-codegen:
|
|
2
2
|
# filename: system/job_extended.json
|
|
3
|
-
# version: 0.
|
|
3
|
+
# version: 0.28.5
|
|
4
4
|
|
|
5
5
|
from __future__ import annotations
|
|
6
6
|
|
|
@@ -10,7 +10,7 @@ from pydantic import BaseModel, Field
|
|
|
10
10
|
|
|
11
11
|
|
|
12
12
|
class EntityReferenceSchema(BaseModel):
|
|
13
|
-
field_id:
|
|
13
|
+
field_id: str = Field(..., alias="_id")
|
|
14
14
|
"""
|
|
15
15
|
entity identity
|
|
16
16
|
"""
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
# generated by datamodel-codegen:
|
|
2
2
|
# filename: system/owner.json
|
|
3
|
-
# version: 0.
|
|
3
|
+
# version: 0.28.5
|
|
4
4
|
|
|
5
5
|
from __future__ import annotations
|
|
6
6
|
|
|
@@ -19,7 +19,7 @@ class EntityOwnerReferenceSchema(BaseModel):
|
|
|
19
19
|
"""
|
|
20
20
|
Entity owner class
|
|
21
21
|
"""
|
|
22
|
-
field_id:
|
|
22
|
+
field_id: str = Field(..., alias="_id")
|
|
23
23
|
"""
|
|
24
24
|
entity identity
|
|
25
25
|
"""
|