@mat3ra/esse 2024.4.8-0 → 2024.4.8-2
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/.pre-commit-config.yaml +3 -3
- package/package.json +1 -1
- package/dist/py/__init__.py +0 -3
- package/dist/py/core/__init__.py +0 -3
- package/dist/py/core/abstract/2d_data.py +0 -17
- package/dist/py/core/abstract/2d_plot.py +0 -34
- package/dist/py/core/abstract/3d_grid.py +0 -14
- package/dist/py/core/abstract/3d_tensor.py +0 -19
- package/dist/py/core/abstract/3d_vector_basis.py +0 -15
- package/dist/py/core/abstract/__init__.py +0 -3
- package/dist/py/core/abstract/point.py +0 -13
- package/dist/py/core/abstract/vector.py +0 -13
- package/dist/py/core/primitive/1d_data_series.py +0 -13
- package/dist/py/core/primitive/3d_lattice.py +0 -34
- package/dist/py/core/primitive/__init__.py +0 -3
- package/dist/py/core/primitive/array_of_3_booleans.py +0 -13
- package/dist/py/core/primitive/array_of_3_numbers.py +0 -13
- package/dist/py/core/primitive/array_of_ids.py +0 -23
- package/dist/py/core/primitive/array_of_strings.py +0 -16
- package/dist/py/core/primitive/axis.py +0 -20
- package/dist/py/core/primitive/group_info.py +0 -20
- package/dist/py/core/primitive/integer_one_or_zero.py +0 -11
- package/dist/py/core/primitive/linked_list/__init__.py +0 -33
- package/dist/py/core/primitive/linked_list/base_node.py +0 -31
- package/dist/py/core/primitive/linked_list/named_node.py +0 -35
- package/dist/py/core/primitive/linked_list/named_node_in_group.py +0 -43
- package/dist/py/core/primitive/linked_list/node_with_type.py +0 -32
- package/dist/py/core/primitive/scalar.py +0 -11
- package/dist/py/core/primitive/slugified_entry.py +0 -18
- package/dist/py/core/primitive/slugified_entry_or_slug.py +0 -27
- package/dist/py/core/primitive/string.py +0 -11
- package/dist/py/core/reference/__init__.py +0 -260
- package/dist/py/core/reference/exabyte.py +0 -24
- package/dist/py/core/reference/experiment/__init__.py +0 -150
- package/dist/py/core/reference/experiment/condition.py +0 -28
- package/dist/py/core/reference/experiment/location.py +0 -18
- package/dist/py/core/reference/literature/__init__.py +0 -86
- package/dist/py/core/reference/literature/name.py +0 -16
- package/dist/py/core/reference/literature/pages.py +0 -14
- package/dist/py/core/reference/modeling/__init__.py +0 -49
- package/dist/py/core/reference/modeling/exabyte.py +0 -42
- package/dist/py/core/reusable/__init__.py +0 -3
- package/dist/py/core/reusable/atomic_data/__init__.py +0 -3
- package/dist/py/core/reusable/atomic_data/per_orbital.py +0 -21
- package/dist/py/core/reusable/atomic_data/per_orbital_pair.py +0 -34
- package/dist/py/core/reusable/atomic_data/value_number.py +0 -16
- package/dist/py/core/reusable/atomic_data/value_string.py +0 -16
- package/dist/py/core/reusable/atomic_data_per_orbital_numeric.py +0 -25
- package/dist/py/core/reusable/atomic_data_per_orbital_pair_numeric.py +0 -38
- package/dist/py/core/reusable/atomic_orbital.py +0 -20
- package/dist/py/core/reusable/atomic_scalars.py +0 -28
- package/dist/py/core/reusable/atomic_strings.py +0 -24
- package/dist/py/core/reusable/atomic_vectors.py +0 -24
- package/dist/py/core/reusable/band_gap.py +0 -42
- package/dist/py/core/reusable/categories.py +0 -43
- package/dist/py/core/reusable/category_path.py +0 -14
- package/dist/py/core/reusable/dielectric_tensor_component.py +0 -31
- package/dist/py/core/reusable/energy.py +0 -30
- package/dist/py/core/reusable/file_metadata.py +0 -24
- package/dist/py/core/reusable/frequency_function_matrix.py +0 -20
- package/dist/py/core/reusable/object_storage_container_data.py +0 -36
- package/dist/py/definitions/__init__.py +0 -3
- package/dist/py/definitions/units.py +0 -13
- package/dist/py/element.py +0 -74
- package/dist/py/in_memory_entity/__init__.py +0 -3
- package/dist/py/in_memory_entity/base.py +0 -58
- package/dist/py/in_memory_entity/defaultable.py +0 -62
- package/dist/py/in_memory_entity/named.py +0 -62
- package/dist/py/in_memory_entity/named_defaultable.py +0 -66
- package/dist/py/in_memory_entity/named_defaultable_has_metadata.py +0 -67
- package/dist/py/in_memory_entity/named_defaultable_runtime_items.py +0 -89
- package/dist/py/job/__init__.py +0 -3006
- package/dist/py/job/base.py +0 -287
- package/dist/py/job/compute.py +0 -161
- package/dist/py/material/__init__.py +0 -420
- package/dist/py/material/conventional.py +0 -13
- package/dist/py/method/__init__.py +0 -28
- package/dist/py/method/categorized_method.py +0 -86
- package/dist/py/method/method_parameters.py +0 -48
- package/dist/py/method/unit_method.py +0 -70
- package/dist/py/methods_category/mathematical/__init__.py +0 -3
- package/dist/py/methods_category/mathematical/diff/__init__.py +0 -48
- package/dist/py/methods_category/mathematical/diff/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/diff/fd.py +0 -52
- package/dist/py/methods_category/mathematical/discr/__init__.py +0 -48
- package/dist/py/methods_category/mathematical/discr/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/discr/mesh/__init__.py +0 -52
- package/dist/py/methods_category/mathematical/discr/mesh/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/discr/mesh/hybrid.py +0 -56
- package/dist/py/methods_category/mathematical/discr/mesh/nstruct.py +0 -56
- package/dist/py/methods_category/mathematical/discr/mesh/struct/__init__.py +0 -56
- package/dist/py/methods_category/mathematical/discr/mesh/struct/cartesian.py +0 -60
- package/dist/py/methods_category/mathematical/discr/mesh/struct/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/fapprx/__init__.py +0 -48
- package/dist/py/methods_category/mathematical/fapprx/basisexp.py +0 -52
- package/dist/py/methods_category/mathematical/fapprx/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/fapprx/ipol/__init__.py +0 -52
- package/dist/py/methods_category/mathematical/fapprx/ipol/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/fapprx/ipol/lin.py +0 -56
- package/dist/py/methods_category/mathematical/fapprx/ipol/poly.py +0 -56
- package/dist/py/methods_category/mathematical/fapprx/ipol/spline.py +0 -56
- package/dist/py/methods_category/mathematical/intgr/__init__.py +0 -48
- package/dist/py/methods_category/mathematical/intgr/analytic/__init__.py +0 -52
- package/dist/py/methods_category/mathematical/intgr/analytic/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/intgr/analytic/volume.py +0 -67
- package/dist/py/methods_category/mathematical/intgr/diffeq/__init__.py +0 -52
- package/dist/py/methods_category/mathematical/intgr/diffeq/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/intgr/diffeq/order1.py +0 -56
- package/dist/py/methods_category/mathematical/intgr/diffeq/order2.py +0 -56
- package/dist/py/methods_category/mathematical/intgr/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/intgr/numquad/__init__.py +0 -52
- package/dist/py/methods_category/mathematical/intgr/numquad/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/intgr/numquad/gauss.py +0 -56
- package/dist/py/methods_category/mathematical/intgr/numquad/newcot.py +0 -56
- package/dist/py/methods_category/mathematical/intgr/transf/__init__.py +0 -52
- package/dist/py/methods_category/mathematical/intgr/transf/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/intgr/transf/fourier.py +0 -56
- package/dist/py/methods_category/mathematical/linalg/__init__.py +0 -48
- package/dist/py/methods_category/mathematical/linalg/dcomp.py +0 -52
- package/dist/py/methods_category/mathematical/linalg/diag/__init__.py +0 -52
- package/dist/py/methods_category/mathematical/linalg/diag/davidson.py +0 -56
- package/dist/py/methods_category/mathematical/linalg/diag/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/linalg/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/linalg/lintra.py +0 -52
- package/dist/py/methods_category/mathematical/linalg/matf.py +0 -52
- package/dist/py/methods_category/mathematical/opt/__init__.py +0 -48
- package/dist/py/methods_category/mathematical/opt/diff/__init__.py +0 -52
- package/dist/py/methods_category/mathematical/opt/diff/bracket.py +0 -56
- package/dist/py/methods_category/mathematical/opt/diff/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/opt/diff/local.py +0 -56
- package/dist/py/methods_category/mathematical/opt/diff/order1.py +0 -56
- package/dist/py/methods_category/mathematical/opt/diff/order2.py +0 -56
- package/dist/py/methods_category/mathematical/opt/diff/ordern/__init__.py +0 -56
- package/dist/py/methods_category/mathematical/opt/diff/ordern/cg.py +0 -60
- package/dist/py/methods_category/mathematical/opt/diff/ordern/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/opt/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/opt/ndiff/__init__.py +0 -52
- package/dist/py/methods_category/mathematical/opt/ndiff/direct.py +0 -56
- package/dist/py/methods_category/mathematical/opt/ndiff/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/opt/ndiff/pop.py +0 -56
- package/dist/py/methods_category/mathematical/opt/ndiff/stoch.py +0 -56
- package/dist/py/methods_category/mathematical/opt/root/__init__.py +0 -52
- package/dist/py/methods_category/mathematical/opt/root/bracket.py +0 -56
- package/dist/py/methods_category/mathematical/opt/root/enum_options.py +0 -13
- package/dist/py/methods_category/mathematical/opt/root/iter.py +0 -56
- package/dist/py/methods_category/mathematical/regression.py +0 -54
- package/dist/py/methods_category/physical/__init__.py +0 -3
- package/dist/py/methods_category/physical/enum_options.py +0 -13
- package/dist/py/methods_category/physical/qm/__init__.py +0 -48
- package/dist/py/methods_category/physical/qm/enum_options.py +0 -13
- package/dist/py/methods_category/physical/qm/wf/__init__.py +0 -52
- package/dist/py/methods_category/physical/qm/wf/ao/__init__.py +0 -62
- package/dist/py/methods_category/physical/qm/wf/ao/dunning.py +0 -60
- package/dist/py/methods_category/physical/qm/wf/ao/other.py +0 -60
- package/dist/py/methods_category/physical/qm/wf/ao/pople.py +0 -60
- package/dist/py/methods_category/physical/qm/wf/enum_options.py +0 -13
- package/dist/py/methods_category/physical/qm/wf/psp.py +0 -63
- package/dist/py/methods_category/physical/qm/wf/pw.py +0 -56
- package/dist/py/methods_category/physical/qm/wf/smearing.py +0 -63
- package/dist/py/methods_category/physical/qm/wf/tetrahedron.py +0 -62
- package/dist/py/methods_directory/legacy/__init__.py +0 -3
- package/dist/py/methods_directory/legacy/localorbital.py +0 -37
- package/dist/py/methods_directory/legacy/pseudopotential.py +0 -40
- package/dist/py/methods_directory/legacy/regression.py +0 -118
- package/dist/py/methods_directory/legacy/unknown.py +0 -37
- package/dist/py/methods_directory/mathematical/__init__.py +0 -3
- package/dist/py/methods_directory/mathematical/cg.py +0 -87
- package/dist/py/methods_directory/mathematical/davidson.py +0 -83
- package/dist/py/methods_directory/mathematical/regression/__init__.py +0 -161
- package/dist/py/methods_directory/mathematical/regression/data.py +0 -69
- package/dist/py/methods_directory/mathematical/regression/dataset.py +0 -20
- package/dist/py/methods_directory/mathematical/regression/kernel_ridge/__init__.py +0 -3
- package/dist/py/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py +0 -39
- package/dist/py/methods_directory/mathematical/regression/linear/__init__.py +0 -3
- package/dist/py/methods_directory/mathematical/regression/linear/data_per_property.py +0 -35
- package/dist/py/methods_directory/mathematical/regression/per_feature_item.py +0 -24
- package/dist/py/methods_directory/mathematical/regression/precision.py +0 -28
- package/dist/py/methods_directory/mathematical/regression/precision_per_property.py +0 -24
- package/dist/py/methods_directory/physical/__init__.py +0 -3
- package/dist/py/methods_directory/physical/ao/__init__.py +0 -3
- package/dist/py/methods_directory/physical/ao/dunning.py +0 -103
- package/dist/py/methods_directory/physical/ao/enum_options.py +0 -13
- package/dist/py/methods_directory/physical/ao/other.py +0 -107
- package/dist/py/methods_directory/physical/ao/pople.py +0 -101
- package/dist/py/methods_directory/physical/psp/__init__.py +0 -187
- package/dist/py/methods_directory/physical/psp/file.py +0 -106
- package/dist/py/methods_directory/physical/psp/file_data_item.py +0 -88
- package/dist/py/methods_directory/physical/pw.py +0 -83
- package/dist/py/methods_directory/physical/smearing.py +0 -90
- package/dist/py/methods_directory/physical/tetrahedron.py +0 -91
- package/dist/py/model/__init__.py +0 -43
- package/dist/py/model/categorized_model.py +0 -211
- package/dist/py/model/mixins/__init__.py +0 -3
- package/dist/py/model/mixins/dft/__init__.py +0 -5
- package/dist/py/model/mixins/dft/double_hybrid_functional.py +0 -18
- package/dist/py/model/mixins/dft/enum_options.py +0 -13
- package/dist/py/model/mixins/dft/gga_functional.py +0 -22
- package/dist/py/model/mixins/dft/hybrid_functional.py +0 -19
- package/dist/py/model/mixins/dft/lda_functional.py +0 -21
- package/dist/py/model/mixins/dft/mgga_functional.py +0 -21
- package/dist/py/model/mixins/dispersion_correction.py +0 -21
- package/dist/py/model/mixins/enum_options.py +0 -13
- package/dist/py/model/mixins/hubbard.py +0 -18
- package/dist/py/model/mixins/spin_orbit_coupling.py +0 -16
- package/dist/py/model/mixins/spin_polarization.py +0 -22
- package/dist/py/model/model_parameters.py +0 -123
- package/dist/py/model/model_without_method.py +0 -144
- package/dist/py/models_category/__init__.py +0 -3
- package/dist/py/models_category/enum_options.py +0 -13
- package/dist/py/models_category/pb/__init__.py +0 -48
- package/dist/py/models_category/pb/enum_options.py +0 -13
- package/dist/py/models_category/pb/qm/__init__.py +0 -52
- package/dist/py/models_category/pb/qm/abin/__init__.py +0 -56
- package/dist/py/models_category/pb/qm/abin/enum_options.py +0 -13
- package/dist/py/models_category/pb/qm/abin/gw.py +0 -66
- package/dist/py/models_category/pb/qm/dft/__init__.py +0 -56
- package/dist/py/models_category/pb/qm/dft/enum_options.py +0 -13
- package/dist/py/models_category/pb/qm/dft/ksdft/__init__.py +0 -60
- package/dist/py/models_category/pb/qm/dft/ksdft/double_hybrid.py +0 -64
- package/dist/py/models_category/pb/qm/dft/ksdft/enum_options.py +0 -13
- package/dist/py/models_category/pb/qm/dft/ksdft/gga.py +0 -64
- package/dist/py/models_category/pb/qm/dft/ksdft/hybrid.py +0 -64
- package/dist/py/models_category/pb/qm/dft/ksdft/lda.py +0 -64
- package/dist/py/models_category/pb/qm/dft/ksdft/mgga.py +0 -64
- package/dist/py/models_category/pb/qm/enum_options.py +0 -13
- package/dist/py/models_category/pb/qm/semp.py +0 -56
- package/dist/py/models_category/st/__init__.py +0 -48
- package/dist/py/models_category/st/det/__init__.py +0 -52
- package/dist/py/models_category/st/det/enum_options.py +0 -13
- package/dist/py/models_category/st/det/ml/__init__.py +0 -56
- package/dist/py/models_category/st/det/ml/enum_options.py +0 -13
- package/dist/py/models_category/st/det/ml/re.py +0 -60
- package/dist/py/models_category/st/enum_options.py +0 -13
- package/dist/py/models_directory/__init__.py +0 -3
- package/dist/py/models_directory/double_hybrid.py +0 -205
- package/dist/py/models_directory/gga.py +0 -219
- package/dist/py/models_directory/gw.py +0 -272
- package/dist/py/models_directory/hybrid.py +0 -213
- package/dist/py/models_directory/lda.py +0 -218
- package/dist/py/models_directory/legacy/__init__.py +0 -3
- package/dist/py/models_directory/legacy/dft.py +0 -170
- package/dist/py/models_directory/legacy/ml.py +0 -52
- package/dist/py/models_directory/legacy/unknown.py +0 -52
- package/dist/py/models_directory/mgga.py +0 -218
- package/dist/py/models_directory/re.py +0 -160
- package/dist/py/project.py +0 -82
- package/dist/py/properties_directory/__init__.py +0 -3
- package/dist/py/properties_directory/derived_properties.py +0 -140
- package/dist/py/properties_directory/electronic_configuration.py +0 -20
- package/dist/py/properties_directory/elemental/__init__.py +0 -3
- package/dist/py/properties_directory/elemental/atomic_radius.py +0 -34
- package/dist/py/properties_directory/elemental/electronegativity.py +0 -19
- package/dist/py/properties_directory/elemental/ionization_potential.py +0 -30
- package/dist/py/properties_directory/non_scalar/__init__.py +0 -3
- package/dist/py/properties_directory/non_scalar/average_potential_profile.py +0 -83
- package/dist/py/properties_directory/non_scalar/band_gaps.py +0 -64
- package/dist/py/properties_directory/non_scalar/band_structure.py +0 -92
- package/dist/py/properties_directory/non_scalar/charge_density_profile.py +0 -63
- package/dist/py/properties_directory/non_scalar/density_of_states.py +0 -97
- package/dist/py/properties_directory/non_scalar/dielectric_tensor.py +0 -40
- package/dist/py/properties_directory/non_scalar/file_content.py +0 -64
- package/dist/py/properties_directory/non_scalar/hubbard_u.py +0 -40
- package/dist/py/properties_directory/non_scalar/hubbard_v.py +0 -54
- package/dist/py/properties_directory/non_scalar/hubbard_v_nn.py +0 -54
- package/dist/py/properties_directory/non_scalar/phonon_dispersions.py +0 -79
- package/dist/py/properties_directory/non_scalar/phonon_dos.py +0 -71
- package/dist/py/properties_directory/non_scalar/potential_profile.py +0 -69
- package/dist/py/properties_directory/non_scalar/reaction_energy_profile.py +0 -69
- package/dist/py/properties_directory/non_scalar/stress_tensor.py +0 -31
- package/dist/py/properties_directory/non_scalar/total_energy_contributions.py +0 -198
- package/dist/py/properties_directory/non_scalar/vibrational_spectrum.py +0 -75
- package/dist/py/properties_directory/scalar/__init__.py +0 -3
- package/dist/py/properties_directory/scalar/electron_affinity.py +0 -34
- package/dist/py/properties_directory/scalar/fermi_energy.py +0 -34
- package/dist/py/properties_directory/scalar/formation_energy.py +0 -34
- package/dist/py/properties_directory/scalar/ionization_potential.py +0 -34
- package/dist/py/properties_directory/scalar/pressure.py +0 -25
- package/dist/py/properties_directory/scalar/reaction_energy_barrier.py +0 -34
- package/dist/py/properties_directory/scalar/surface_energy.py +0 -34
- package/dist/py/properties_directory/scalar/total_energy.py +0 -34
- package/dist/py/properties_directory/scalar/total_force.py +0 -29
- package/dist/py/properties_directory/scalar/valence_band_offset.py +0 -34
- package/dist/py/properties_directory/scalar/zero_point_energy.py +0 -34
- package/dist/py/properties_directory/structural/__init__.py +0 -3
- package/dist/py/properties_directory/structural/atomic_forces.py +0 -40
- package/dist/py/properties_directory/structural/basis/__init__.py +0 -68
- package/dist/py/properties_directory/structural/basis/atomic_constraints.py +0 -30
- package/dist/py/properties_directory/structural/basis/atomic_coordinate.py +0 -14
- package/dist/py/properties_directory/structural/basis/atomic_coordinates.py +0 -39
- package/dist/py/properties_directory/structural/basis/atomic_element.py +0 -19
- package/dist/py/properties_directory/structural/basis/bonds.py +0 -40
- package/dist/py/properties_directory/structural/density.py +0 -24
- package/dist/py/properties_directory/structural/elemental_ratio.py +0 -23
- package/dist/py/properties_directory/structural/inchi.py +0 -19
- package/dist/py/properties_directory/structural/inchi_key.py +0 -19
- package/dist/py/properties_directory/structural/lattice/__init__.py +0 -102
- package/dist/py/properties_directory/structural/lattice/lattice_bravais.py +0 -71
- package/dist/py/properties_directory/structural/lattice/lattice_vectors.py +0 -35
- package/dist/py/properties_directory/structural/lattice/type_enum.py +0 -24
- package/dist/py/properties_directory/structural/lattice/type_extended_enum.py +0 -34
- package/dist/py/properties_directory/structural/magnetic_moments.py +0 -35
- package/dist/py/properties_directory/structural/molecular_pattern.py +0 -70
- package/dist/py/properties_directory/structural/p_norm.py +0 -23
- package/dist/py/properties_directory/structural/patterns/__init__.py +0 -3
- package/dist/py/properties_directory/structural/patterns/functional_group.py +0 -37
- package/dist/py/properties_directory/structural/patterns/ring.py +0 -34
- package/dist/py/properties_directory/structural/patterns/special_bond.py +0 -33
- package/dist/py/properties_directory/structural/symmetry.py +0 -39
- package/dist/py/properties_directory/structural/volume.py +0 -24
- package/dist/py/properties_directory/workflow/convergence/__init__.py +0 -3
- package/dist/py/properties_directory/workflow/convergence/electronic.py +0 -26
- package/dist/py/properties_directory/workflow/convergence/ionic.py +0 -63
- package/dist/py/properties_directory/workflow/convergence/kpoint.py +0 -43
- package/dist/py/property/__init__.py +0 -3
- package/dist/py/property/base/The_source_of_a_property/__init__.py +0 -5
- package/dist/py/property/base/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +0 -38
- package/dist/py/property/base/__init__.py +0 -232
- package/dist/py/property/meta/The_source_of_a_property/__init__.py +0 -5
- package/dist/py/property/meta/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +0 -38
- package/dist/py/property/meta/__init__.py +0 -232
- package/dist/py/property/raw/The_source_of_a_property/__init__.py +0 -5
- package/dist/py/property/raw/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +0 -38
- package/dist/py/property/raw/__init__.py +0 -232
- package/dist/py/property/source/The_source_of_a_property/__init__.py +0 -5
- package/dist/py/property/source/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +0 -38
- package/dist/py/property/source/__init__.py +0 -150
- package/dist/py/software/__init__.py +0 -3
- package/dist/py/software/application.py +0 -93
- package/dist/py/software/executable.py +0 -97
- package/dist/py/software/flavor.py +0 -116
- package/dist/py/software/template.py +0 -77
- package/dist/py/software_directory/ml/__init__.py +0 -3
- package/dist/py/software_directory/ml/exabyteml.py +0 -28
- package/dist/py/software_directory/ml/unit/__init__.py +0 -3
- package/dist/py/software_directory/ml/unit/execution/__init__.py +0 -1348
- package/dist/py/software_directory/ml/unit/execution/evaluate/__init__.py +0 -5
- package/dist/py/software_directory/ml/unit/execution/evaluate/cross_validate.py +0 -381
- package/dist/py/software_directory/ml/unit/execution/initialize.py +0 -381
- package/dist/py/software_directory/ml/unit/execution/score.py +0 -374
- package/dist/py/software_directory/ml/unit/execution/train.py +0 -385
- package/dist/py/software_directory/ml/unit/processing/__init__.py +0 -328
- package/dist/py/software_directory/ml/unit/processing/data_transformation/__init__.py +0 -199
- package/dist/py/software_directory/ml/unit/processing/data_transformation/manipulation.py +0 -176
- package/dist/py/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +0 -195
- package/dist/py/software_directory/ml/unit/processing/feature_selection/__init__.py +0 -180
- package/dist/py/software_directory/ml/unit/processing/feature_selection/filter_based.py +0 -176
- package/dist/py/software_directory/modeling/__init__.py +0 -3
- package/dist/py/software_directory/modeling/deepmd.py +0 -112
- package/dist/py/software_directory/modeling/espresso/__init__.py +0 -39
- package/dist/py/software_directory/modeling/espresso/arguments.py +0 -35
- package/dist/py/software_directory/modeling/nwchem.py +0 -113
- package/dist/py/software_directory/modeling/unit/__init__.py +0 -3
- package/dist/py/software_directory/modeling/unit/execution.py +0 -390
- package/dist/py/software_directory/modeling/vasp.py +0 -117
- package/dist/py/software_directory/scripting/__init__.py +0 -3
- package/dist/py/software_directory/scripting/jupyter_lab.py +0 -115
- package/dist/py/software_directory/scripting/python.py +0 -129
- package/dist/py/software_directory/scripting/shell.py +0 -129
- package/dist/py/software_directory/scripting/unit/__init__.py +0 -3
- package/dist/py/software_directory/scripting/unit/execution.py +0 -390
- package/dist/py/system/__init__.py +0 -3
- package/dist/py/system/_material.py +0 -29
- package/dist/py/system/_parent_job.py +0 -29
- package/dist/py/system/_project.py +0 -29
- package/dist/py/system/bankable.py +0 -20
- package/dist/py/system/consistency_check.py +0 -40
- package/dist/py/system/creator.py +0 -29
- package/dist/py/system/creator_account.py +0 -28
- package/dist/py/system/database_source.py +0 -36
- package/dist/py/system/defaultable.py +0 -16
- package/dist/py/system/description.py +0 -17
- package/dist/py/system/entity_reference.py +0 -24
- package/dist/py/system/file_source.py +0 -28
- package/dist/py/system/history.py +0 -18
- package/dist/py/system/iframe_message.py +0 -36
- package/dist/py/system/in_set.py +0 -30
- package/dist/py/system/is_multi_material.py +0 -13
- package/dist/py/system/is_outdated.py +0 -13
- package/dist/py/system/job_extended.py +0 -36
- package/dist/py/system/message.py +0 -59
- package/dist/py/system/metadata.py +0 -13
- package/dist/py/system/name.py +0 -16
- package/dist/py/system/owner.py +0 -29
- package/dist/py/system/path.py +0 -16
- package/dist/py/system/path_entity.py +0 -20
- package/dist/py/system/schema_version.py +0 -16
- package/dist/py/system/scope.py +0 -13
- package/dist/py/system/set.py +0 -15
- package/dist/py/system/sharing.py +0 -13
- package/dist/py/system/soft_removable.py +0 -20
- package/dist/py/system/status.py +0 -20
- package/dist/py/system/tags.py +0 -16
- package/dist/py/system/timestampable.py +0 -22
- package/dist/py/system/use_values.py +0 -13
- package/dist/py/third_party/db/nist_jarvis/2024.3.13/__init__.py +0 -3
- package/dist/py/third_party/db/nist_jarvis/2024.3.13/atoms.py +0 -41
- package/dist/py/third_party/db/nist_jarvis/2024.3.13/db_entry.py +0 -55
- package/dist/py/third_party/file/applications/espresso/7.2/__init__.py +0 -3
- package/dist/py/third_party/file/applications/espresso/7.2/pw.x/__init__.py +0 -1990
- package/dist/py/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py +0 -51
- package/dist/py/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py +0 -34
- package/dist/py/third_party/file/applications/espresso/7.2/pw.x/cell.py +0 -111
- package/dist/py/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py +0 -36
- package/dist/py/third_party/file/applications/espresso/7.2/pw.x/control.py +0 -169
- package/dist/py/third_party/file/applications/espresso/7.2/pw.x/electrons.py +0 -139
- package/dist/py/third_party/file/applications/espresso/7.2/pw.x/hubbard.py +0 -194
- package/dist/py/third_party/file/applications/espresso/7.2/pw.x/ions.py +0 -422
- package/dist/py/third_party/file/applications/espresso/7.2/pw.x/k_points.py +0 -73
- package/dist/py/third_party/file/applications/espresso/7.2/pw.x/system.py +0 -841
- package/dist/py/workflow/__init__.py +0 -2817
- package/dist/py/workflow/base.py +0 -79
- package/dist/py/workflow/base_flow.py +0 -180
- package/dist/py/workflow/scope.py +0 -14
- package/dist/py/workflow/subworkflow/__init__.py +0 -1472
- package/dist/py/workflow/subworkflow/unit.py +0 -1187
- package/dist/py/workflow/unit/__init__.py +0 -1415
- package/dist/py/workflow/unit/assertion.py +0 -149
- package/dist/py/workflow/unit/assignment.py +0 -165
- package/dist/py/workflow/unit/base.py +0 -137
- package/dist/py/workflow/unit/condition.py +0 -176
- package/dist/py/workflow/unit/execution.py +0 -374
- package/dist/py/workflow/unit/input/__init__.py +0 -3
- package/dist/py/workflow/unit/input/_input.py +0 -43
- package/dist/py/workflow/unit/input/_inputItem.py +0 -18
- package/dist/py/workflow/unit/input/_inputItemId.py +0 -21
- package/dist/py/workflow/unit/input/_inputItemScope.py +0 -18
- package/dist/py/workflow/unit/input/_map_input/__init__.py +0 -17
- package/dist/py/workflow/unit/input/_map_input/values.py +0 -13
- package/dist/py/workflow/unit/io/__init__.py +0 -254
- package/dist/py/workflow/unit/io/api.py +0 -27
- package/dist/py/workflow/unit/io/db.py +0 -39
- package/dist/py/workflow/unit/io/object_storage.py +0 -59
- package/dist/py/workflow/unit/map.py +0 -169
- package/dist/py/workflow/unit/processing.py +0 -153
- package/dist/py/workflow/unit/reduce.py +0 -160
- package/dist/py/workflow/unit/runtime/__init__.py +0 -3
- package/dist/py/workflow/unit/runtime/_runtime_item_full_object.py +0 -14
- package/dist/py/workflow/unit/runtime/_runtime_item_name_object.py +0 -14
- package/dist/py/workflow/unit/runtime/_runtime_item_string.py +0 -14
- package/dist/py/workflow/unit/runtime/runtime_item.py +0 -20
- package/dist/py/workflow/unit/runtime/runtime_items.py +0 -35
- package/dist/py/workflow/unit/subworkflow.py +0 -141
|
@@ -1,20 +0,0 @@
|
|
|
1
|
-
# generated by datamodel-codegen:
|
|
2
|
-
# filename: system/soft_removable.json
|
|
3
|
-
# version: 0.25.5
|
|
4
|
-
|
|
5
|
-
from __future__ import annotations
|
|
6
|
-
|
|
7
|
-
from typing import Optional
|
|
8
|
-
|
|
9
|
-
from pydantic import BaseModel
|
|
10
|
-
|
|
11
|
-
|
|
12
|
-
class SoftRemovableEntitySchema(BaseModel):
|
|
13
|
-
removedAt: Optional[str] = None
|
|
14
|
-
"""
|
|
15
|
-
Timestamp of the moment when entity was removed
|
|
16
|
-
"""
|
|
17
|
-
removed: Optional[bool] = None
|
|
18
|
-
"""
|
|
19
|
-
Identifies that entity was removed
|
|
20
|
-
"""
|
package/dist/py/system/status.py
DELETED
|
@@ -1,20 +0,0 @@
|
|
|
1
|
-
# generated by datamodel-codegen:
|
|
2
|
-
# filename: system/status.json
|
|
3
|
-
# version: 0.25.5
|
|
4
|
-
|
|
5
|
-
from __future__ import annotations
|
|
6
|
-
|
|
7
|
-
from typing import List, Optional
|
|
8
|
-
|
|
9
|
-
from pydantic import BaseModel
|
|
10
|
-
|
|
11
|
-
|
|
12
|
-
class StatusTrackItem(BaseModel):
|
|
13
|
-
trackedAt: float
|
|
14
|
-
status: str
|
|
15
|
-
repetition: Optional[float] = None
|
|
16
|
-
|
|
17
|
-
|
|
18
|
-
class StatusSchema(BaseModel):
|
|
19
|
-
status: Optional[str] = None
|
|
20
|
-
statusTrack: Optional[List[StatusTrackItem]] = None
|
package/dist/py/system/tags.py
DELETED
|
@@ -1,16 +0,0 @@
|
|
|
1
|
-
# generated by datamodel-codegen:
|
|
2
|
-
# filename: system/tags.json
|
|
3
|
-
# version: 0.25.5
|
|
4
|
-
|
|
5
|
-
from __future__ import annotations
|
|
6
|
-
|
|
7
|
-
from typing import List, Optional
|
|
8
|
-
|
|
9
|
-
from pydantic import BaseModel
|
|
10
|
-
|
|
11
|
-
|
|
12
|
-
class EntityTagsSchema(BaseModel):
|
|
13
|
-
tags: Optional[List[str]] = None
|
|
14
|
-
"""
|
|
15
|
-
entity tags
|
|
16
|
-
"""
|
|
@@ -1,22 +0,0 @@
|
|
|
1
|
-
# generated by datamodel-codegen:
|
|
2
|
-
# filename: system/timestampable.json
|
|
3
|
-
# version: 0.25.5
|
|
4
|
-
|
|
5
|
-
from __future__ import annotations
|
|
6
|
-
|
|
7
|
-
from typing import Optional
|
|
8
|
-
|
|
9
|
-
from pydantic import AwareDatetime, BaseModel
|
|
10
|
-
|
|
11
|
-
|
|
12
|
-
class TimestampableEntitySchema(BaseModel):
|
|
13
|
-
createdAt: Optional[AwareDatetime] = None
|
|
14
|
-
"""
|
|
15
|
-
entity creation time
|
|
16
|
-
"""
|
|
17
|
-
updatedAt: Optional[AwareDatetime] = None
|
|
18
|
-
"""
|
|
19
|
-
entity last modification time
|
|
20
|
-
"""
|
|
21
|
-
createdBy: Optional[str] = None
|
|
22
|
-
updatedBy: Optional[str] = None
|
|
@@ -1,13 +0,0 @@
|
|
|
1
|
-
# generated by datamodel-codegen:
|
|
2
|
-
# filename: system/use_values.json
|
|
3
|
-
# version: 0.25.5
|
|
4
|
-
|
|
5
|
-
from __future__ import annotations
|
|
6
|
-
|
|
7
|
-
from typing import Optional
|
|
8
|
-
|
|
9
|
-
from pydantic import BaseModel
|
|
10
|
-
|
|
11
|
-
|
|
12
|
-
class UseValuesSchema(BaseModel):
|
|
13
|
-
useValues: Optional[bool] = None
|
|
@@ -1,41 +0,0 @@
|
|
|
1
|
-
# generated by datamodel-codegen:
|
|
2
|
-
# filename: 3pse/db/nist_jarvis/2024.3.13/atoms.json
|
|
3
|
-
# version: 0.25.5
|
|
4
|
-
|
|
5
|
-
from __future__ import annotations
|
|
6
|
-
|
|
7
|
-
from typing import Any, List, Optional
|
|
8
|
-
|
|
9
|
-
from pydantic import BaseModel, ConfigDict, Field, RootModel
|
|
10
|
-
|
|
11
|
-
|
|
12
|
-
class ArrayOf3NumberElementsSchema(RootModel[List[Any]]):
|
|
13
|
-
root: List[Any] = Field(..., title="array of 3 number elements schema")
|
|
14
|
-
|
|
15
|
-
|
|
16
|
-
class NISTJARVISAtomsSchema(BaseModel):
|
|
17
|
-
model_config = ConfigDict(
|
|
18
|
-
extra="forbid",
|
|
19
|
-
)
|
|
20
|
-
lattice_mat: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, max_length=3, min_length=3)
|
|
21
|
-
"""
|
|
22
|
-
Crystal lattice vectors as a 3x3 matrix, in Angstroms
|
|
23
|
-
"""
|
|
24
|
-
coords: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, min_length=1)
|
|
25
|
-
"""
|
|
26
|
-
Atomic coordinates for each atom in the unit cell
|
|
27
|
-
"""
|
|
28
|
-
elements: Optional[List[str]] = Field(None, min_length=1)
|
|
29
|
-
"""
|
|
30
|
-
Atomic elements for each atom in the unit cell in the same order as `coords`
|
|
31
|
-
"""
|
|
32
|
-
abc: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
|
|
33
|
-
angles: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
|
|
34
|
-
cartesian: Optional[bool] = None
|
|
35
|
-
"""
|
|
36
|
-
True if the coordinates are in Cartesian space, false if in fractional space
|
|
37
|
-
"""
|
|
38
|
-
props: Optional[List[str]] = None
|
|
39
|
-
"""
|
|
40
|
-
Additional properties for each of the atoms
|
|
41
|
-
"""
|
|
@@ -1,55 +0,0 @@
|
|
|
1
|
-
# generated by datamodel-codegen:
|
|
2
|
-
# filename: 3pse/db/nist_jarvis/2024.3.13/db_entry.json
|
|
3
|
-
# version: 0.25.5
|
|
4
|
-
|
|
5
|
-
from __future__ import annotations
|
|
6
|
-
|
|
7
|
-
from typing import Any, List, Optional
|
|
8
|
-
|
|
9
|
-
from pydantic import BaseModel, ConfigDict, Field, RootModel
|
|
10
|
-
|
|
11
|
-
|
|
12
|
-
class ArrayOf3NumberElementsSchema(RootModel[List[Any]]):
|
|
13
|
-
root: List[Any] = Field(..., title="array of 3 number elements schema")
|
|
14
|
-
|
|
15
|
-
|
|
16
|
-
class NISTJARVISAtomsSchema(BaseModel):
|
|
17
|
-
model_config = ConfigDict(
|
|
18
|
-
extra="forbid",
|
|
19
|
-
)
|
|
20
|
-
lattice_mat: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, max_length=3, min_length=3)
|
|
21
|
-
"""
|
|
22
|
-
Crystal lattice vectors as a 3x3 matrix, in Angstroms
|
|
23
|
-
"""
|
|
24
|
-
coords: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, min_length=1)
|
|
25
|
-
"""
|
|
26
|
-
Atomic coordinates for each atom in the unit cell
|
|
27
|
-
"""
|
|
28
|
-
elements: Optional[List[str]] = Field(None, min_length=1)
|
|
29
|
-
"""
|
|
30
|
-
Atomic elements for each atom in the unit cell in the same order as `coords`
|
|
31
|
-
"""
|
|
32
|
-
abc: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
|
|
33
|
-
angles: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
|
|
34
|
-
cartesian: Optional[bool] = None
|
|
35
|
-
"""
|
|
36
|
-
True if the coordinates are in Cartesian space, false if in fractional space
|
|
37
|
-
"""
|
|
38
|
-
props: Optional[List[str]] = None
|
|
39
|
-
"""
|
|
40
|
-
Additional properties for each of the atoms
|
|
41
|
-
"""
|
|
42
|
-
|
|
43
|
-
|
|
44
|
-
class NISTJARVISAtomsSchema1(BaseModel):
|
|
45
|
-
model_config = ConfigDict(
|
|
46
|
-
extra="allow",
|
|
47
|
-
)
|
|
48
|
-
atoms: Optional[NISTJARVISAtomsSchema] = Field(None, title="NIST JARVIS Atoms schema")
|
|
49
|
-
"""
|
|
50
|
-
NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571
|
|
51
|
-
"""
|
|
52
|
-
jid: Optional[str] = None
|
|
53
|
-
"""
|
|
54
|
-
The id of the entry in the database, e.g. JVASP-677
|
|
55
|
-
"""
|