mat3ra-esse 2024.4.8.post0__py3-none-any.whl → 2024.4.8.post2__py3-none-any.whl
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- mat3ra/esse/models/__init__.py +3 -0
- mat3ra/esse/models/core/__init__.py +3 -0
- 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 +3 -0
- mat3ra/esse/models/core/abstract/point.py +13 -0
- mat3ra/esse/models/core/abstract/vector.py +13 -0
- 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 +3 -0
- mat3ra/esse/models/core/primitive/array_of_3_booleans.py +13 -0
- mat3ra/esse/models/core/primitive/array_of_3_numbers.py +13 -0
- mat3ra/esse/models/core/primitive/array_of_ids.py +23 -0
- mat3ra/esse/models/core/primitive/array_of_strings.py +16 -0
- mat3ra/esse/models/core/primitive/axis.py +20 -0
- mat3ra/esse/models/core/primitive/group_info.py +20 -0
- mat3ra/esse/models/core/primitive/integer_one_or_zero.py +11 -0
- mat3ra/esse/models/core/primitive/linked_list/__init__.py +33 -0
- mat3ra/esse/models/core/primitive/linked_list/base_node.py +31 -0
- mat3ra/esse/models/core/primitive/linked_list/named_node.py +35 -0
- mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py +43 -0
- mat3ra/esse/models/core/primitive/linked_list/node_with_type.py +32 -0
- mat3ra/esse/models/core/primitive/scalar.py +11 -0
- mat3ra/esse/models/core/primitive/slugified_entry.py +18 -0
- mat3ra/esse/models/core/primitive/slugified_entry_or_slug.py +27 -0
- mat3ra/esse/models/core/primitive/string.py +11 -0
- mat3ra/esse/models/core/reference/__init__.py +260 -0
- mat3ra/esse/models/core/reference/exabyte.py +24 -0
- mat3ra/esse/models/core/reference/experiment/__init__.py +150 -0
- mat3ra/esse/models/core/reference/experiment/condition.py +28 -0
- mat3ra/esse/models/core/reference/experiment/location.py +18 -0
- mat3ra/esse/models/core/reference/literature/__init__.py +86 -0
- mat3ra/esse/models/core/reference/literature/name.py +16 -0
- mat3ra/esse/models/core/reference/literature/pages.py +14 -0
- mat3ra/esse/models/core/reference/modeling/__init__.py +49 -0
- mat3ra/esse/models/core/reference/modeling/exabyte.py +42 -0
- mat3ra/esse/models/core/reusable/__init__.py +3 -0
- mat3ra/esse/models/core/reusable/atomic_data/__init__.py +3 -0
- mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py +21 -0
- mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py +34 -0
- mat3ra/esse/models/core/reusable/atomic_data/value_number.py +16 -0
- mat3ra/esse/models/core/reusable/atomic_data/value_string.py +16 -0
- mat3ra/esse/models/core/reusable/atomic_data_per_orbital_numeric.py +25 -0
- mat3ra/esse/models/core/reusable/atomic_data_per_orbital_pair_numeric.py +38 -0
- mat3ra/esse/models/core/reusable/atomic_orbital.py +20 -0
- mat3ra/esse/models/core/reusable/atomic_scalars.py +28 -0
- mat3ra/esse/models/core/reusable/atomic_strings.py +24 -0
- mat3ra/esse/models/core/reusable/atomic_vectors.py +24 -0
- mat3ra/esse/models/core/reusable/band_gap.py +42 -0
- mat3ra/esse/models/core/reusable/categories.py +43 -0
- mat3ra/esse/models/core/reusable/category_path.py +14 -0
- mat3ra/esse/models/core/reusable/dielectric_tensor_component.py +31 -0
- mat3ra/esse/models/core/reusable/energy.py +30 -0
- mat3ra/esse/models/core/reusable/file_metadata.py +24 -0
- mat3ra/esse/models/core/reusable/frequency_function_matrix.py +20 -0
- mat3ra/esse/models/core/reusable/object_storage_container_data.py +36 -0
- mat3ra/esse/models/definitions/__init__.py +3 -0
- mat3ra/esse/models/definitions/units.py +13 -0
- mat3ra/esse/models/element.py +74 -0
- mat3ra/esse/models/in_memory_entity/__init__.py +3 -0
- mat3ra/esse/models/in_memory_entity/base.py +58 -0
- mat3ra/esse/models/in_memory_entity/defaultable.py +62 -0
- mat3ra/esse/models/in_memory_entity/named.py +62 -0
- mat3ra/esse/models/in_memory_entity/named_defaultable.py +66 -0
- mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py +67 -0
- mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py +89 -0
- mat3ra/esse/models/job/__init__.py +3006 -0
- mat3ra/esse/models/job/base.py +287 -0
- mat3ra/esse/models/job/compute.py +161 -0
- mat3ra/esse/models/material/__init__.py +420 -0
- mat3ra/esse/models/material/conventional.py +13 -0
- mat3ra/esse/models/method/__init__.py +28 -0
- mat3ra/esse/models/method/categorized_method.py +86 -0
- mat3ra/esse/models/method/method_parameters.py +48 -0
- mat3ra/esse/models/method/unit_method.py +70 -0
- mat3ra/esse/models/methods_category/mathematical/__init__.py +3 -0
- mat3ra/esse/models/methods_category/mathematical/diff/__init__.py +48 -0
- mat3ra/esse/models/methods_category/mathematical/diff/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/diff/fd.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/discr/__init__.py +48 -0
- mat3ra/esse/models/methods_category/mathematical/discr/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/hybrid.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/nstruct.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/__init__.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py +60 -0
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/__init__.py +48 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/basisexp.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/lin.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/poly.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/spline.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/__init__.py +48 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/volume.py +67 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order1.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order2.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/gauss.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/newcot.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/fourier.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/__init__.py +48 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/dcomp.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/davidson.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/lintra.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/linalg/matf.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/opt/__init__.py +48 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/bracket.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/local.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/order1.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/order2.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/__init__.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/cg.py +60 -0
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/opt/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/direct.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/pop.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/stoch.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/root/__init__.py +52 -0
- mat3ra/esse/models/methods_category/mathematical/opt/root/bracket.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/opt/root/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/mathematical/opt/root/iter.py +56 -0
- mat3ra/esse/models/methods_category/mathematical/regression.py +54 -0
- mat3ra/esse/models/methods_category/physical/__init__.py +3 -0
- mat3ra/esse/models/methods_category/physical/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/physical/qm/__init__.py +48 -0
- mat3ra/esse/models/methods_category/physical/qm/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/__init__.py +52 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/__init__.py +62 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/dunning.py +60 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/other.py +60 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/pople.py +60 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/enum_options.py +13 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/psp.py +63 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/pw.py +56 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/smearing.py +63 -0
- mat3ra/esse/models/methods_category/physical/qm/wf/tetrahedron.py +62 -0
- mat3ra/esse/models/methods_directory/legacy/__init__.py +3 -0
- mat3ra/esse/models/methods_directory/legacy/localorbital.py +37 -0
- mat3ra/esse/models/methods_directory/legacy/pseudopotential.py +40 -0
- mat3ra/esse/models/methods_directory/legacy/regression.py +118 -0
- mat3ra/esse/models/methods_directory/legacy/unknown.py +37 -0
- mat3ra/esse/models/methods_directory/mathematical/__init__.py +3 -0
- mat3ra/esse/models/methods_directory/mathematical/cg.py +87 -0
- mat3ra/esse/models/methods_directory/mathematical/davidson.py +83 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/__init__.py +161 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/data.py +69 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/dataset.py +20 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/__init__.py +3 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py +39 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/linear/__init__.py +3 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/linear/data_per_property.py +35 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/per_feature_item.py +24 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/precision.py +28 -0
- mat3ra/esse/models/methods_directory/mathematical/regression/precision_per_property.py +24 -0
- mat3ra/esse/models/methods_directory/physical/__init__.py +3 -0
- mat3ra/esse/models/methods_directory/physical/ao/__init__.py +3 -0
- mat3ra/esse/models/methods_directory/physical/ao/dunning.py +103 -0
- mat3ra/esse/models/methods_directory/physical/ao/enum_options.py +13 -0
- mat3ra/esse/models/methods_directory/physical/ao/other.py +107 -0
- mat3ra/esse/models/methods_directory/physical/ao/pople.py +101 -0
- mat3ra/esse/models/methods_directory/physical/psp/__init__.py +187 -0
- mat3ra/esse/models/methods_directory/physical/psp/file.py +106 -0
- mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +88 -0
- mat3ra/esse/models/methods_directory/physical/pw.py +83 -0
- mat3ra/esse/models/methods_directory/physical/smearing.py +90 -0
- mat3ra/esse/models/methods_directory/physical/tetrahedron.py +91 -0
- mat3ra/esse/models/model/__init__.py +43 -0
- mat3ra/esse/models/model/categorized_model.py +211 -0
- mat3ra/esse/models/model/mixins/__init__.py +3 -0
- mat3ra/esse/models/model/mixins/dft/__init__.py +5 -0
- mat3ra/esse/models/model/mixins/dft/double_hybrid_functional.py +18 -0
- mat3ra/esse/models/model/mixins/dft/enum_options.py +13 -0
- mat3ra/esse/models/model/mixins/dft/gga_functional.py +22 -0
- mat3ra/esse/models/model/mixins/dft/hybrid_functional.py +19 -0
- mat3ra/esse/models/model/mixins/dft/lda_functional.py +21 -0
- mat3ra/esse/models/model/mixins/dft/mgga_functional.py +21 -0
- mat3ra/esse/models/model/mixins/dispersion_correction.py +21 -0
- mat3ra/esse/models/model/mixins/enum_options.py +13 -0
- mat3ra/esse/models/model/mixins/hubbard.py +18 -0
- mat3ra/esse/models/model/mixins/spin_orbit_coupling.py +16 -0
- mat3ra/esse/models/model/mixins/spin_polarization.py +22 -0
- mat3ra/esse/models/model/model_parameters.py +123 -0
- mat3ra/esse/models/model/model_without_method.py +144 -0
- mat3ra/esse/models/models_category/__init__.py +3 -0
- mat3ra/esse/models/models_category/enum_options.py +13 -0
- mat3ra/esse/models/models_category/pb/__init__.py +48 -0
- mat3ra/esse/models/models_category/pb/enum_options.py +13 -0
- mat3ra/esse/models/models_category/pb/qm/__init__.py +52 -0
- mat3ra/esse/models/models_category/pb/qm/abin/__init__.py +56 -0
- mat3ra/esse/models/models_category/pb/qm/abin/enum_options.py +13 -0
- mat3ra/esse/models/models_category/pb/qm/abin/gw.py +66 -0
- mat3ra/esse/models/models_category/pb/qm/dft/__init__.py +56 -0
- mat3ra/esse/models/models_category/pb/qm/dft/enum_options.py +13 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/__init__.py +60 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/double_hybrid.py +64 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/enum_options.py +13 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/gga.py +64 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/hybrid.py +64 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/lda.py +64 -0
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/mgga.py +64 -0
- mat3ra/esse/models/models_category/pb/qm/enum_options.py +13 -0
- mat3ra/esse/models/models_category/pb/qm/semp.py +56 -0
- mat3ra/esse/models/models_category/st/__init__.py +48 -0
- mat3ra/esse/models/models_category/st/det/__init__.py +52 -0
- mat3ra/esse/models/models_category/st/det/enum_options.py +13 -0
- mat3ra/esse/models/models_category/st/det/ml/__init__.py +56 -0
- mat3ra/esse/models/models_category/st/det/ml/enum_options.py +13 -0
- mat3ra/esse/models/models_category/st/det/ml/re.py +60 -0
- mat3ra/esse/models/models_category/st/enum_options.py +13 -0
- mat3ra/esse/models/models_directory/__init__.py +3 -0
- mat3ra/esse/models/models_directory/double_hybrid.py +205 -0
- mat3ra/esse/models/models_directory/gga.py +219 -0
- mat3ra/esse/models/models_directory/gw.py +272 -0
- mat3ra/esse/models/models_directory/hybrid.py +213 -0
- mat3ra/esse/models/models_directory/lda.py +218 -0
- mat3ra/esse/models/models_directory/legacy/__init__.py +3 -0
- mat3ra/esse/models/models_directory/legacy/dft.py +170 -0
- mat3ra/esse/models/models_directory/legacy/ml.py +52 -0
- mat3ra/esse/models/models_directory/legacy/unknown.py +52 -0
- mat3ra/esse/models/models_directory/mgga.py +218 -0
- mat3ra/esse/models/models_directory/re.py +160 -0
- mat3ra/esse/models/project.py +82 -0
- mat3ra/esse/models/properties_directory/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/derived_properties.py +140 -0
- mat3ra/esse/models/properties_directory/electronic_configuration.py +20 -0
- mat3ra/esse/models/properties_directory/elemental/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/elemental/atomic_radius.py +34 -0
- mat3ra/esse/models/properties_directory/elemental/electronegativity.py +19 -0
- mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +30 -0
- mat3ra/esse/models/properties_directory/non_scalar/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +83 -0
- mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +64 -0
- mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +92 -0
- mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +63 -0
- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +97 -0
- mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py +40 -0
- mat3ra/esse/models/properties_directory/non_scalar/file_content.py +64 -0
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py +40 -0
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py +54 -0
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py +54 -0
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +79 -0
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +71 -0
- mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +69 -0
- mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +69 -0
- mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +31 -0
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +198 -0
- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +75 -0
- mat3ra/esse/models/properties_directory/scalar/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/formation_energy.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/pressure.py +25 -0
- mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/surface_energy.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/total_energy.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/total_force.py +29 -0
- mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +34 -0
- mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +34 -0
- mat3ra/esse/models/properties_directory/structural/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/structural/atomic_forces.py +40 -0
- mat3ra/esse/models/properties_directory/structural/basis/__init__.py +68 -0
- mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py +30 -0
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