mat3ra-esse 2025.1.27.post0__py3-none-any.whl → 2025.4.11.post0__py3-none-any.whl
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.
Potentially problematic release.
This version of mat3ra-esse might be problematic. Click here for more details.
- 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 +1 -1
- 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 +1 -1
- mat3ra/esse/models/core/reference/modeling/exabyte.py +1 -1
- 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 +7 -8
- mat3ra/esse/models/in_memory_entity/__init__.py +1 -1
- mat3ra/esse/models/in_memory_entity/base.py +1 -1
- mat3ra/esse/models/in_memory_entity/defaultable.py +1 -1
- mat3ra/esse/models/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.py +1 -1
- mat3ra/esse/models/in_memory_entity/named.py +1 -1
- mat3ra/esse/models/in_memory_entity/named_defaultable.py +1 -1
- mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py +1 -1
- mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py +1 -1
- mat3ra/esse/models/job/__init__.py +12 -13
- mat3ra/esse/models/job/base.py +1 -1
- mat3ra/esse/models/job/compute.py +1 -1
- mat3ra/esse/models/material/__init__.py +41 -71
- mat3ra/esse/models/material/consistency_check.py +1 -1
- 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 -1
- mat3ra/esse/models/properties_directory/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/derived_properties.py +6 -7
- 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.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.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.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 +1 -1
- mat3ra/esse/models/software/executable.py +1 -1
- mat3ra/esse/models/software/flavor.py +1 -1
- mat3ra/esse/models/software/template.py +1 -1
- 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 +1 -1
- 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 -1
- mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +1 -1
- mat3ra/esse/models/software_directory/ml/unit/execution/score.py +1 -1
- mat3ra/esse/models/software_directory/ml/unit/execution/train.py +1 -1
- mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +2 -2
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +2 -2
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +4 -4
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +2 -2
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +1 -1
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +1 -1
- mat3ra/esse/models/software_directory/modeling/__init__.py +1 -1
- mat3ra/esse/models/software_directory/modeling/deepmd.py +1 -1
- 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 +1 -1
- mat3ra/esse/models/software_directory/modeling/unit/__init__.py +1 -1
- mat3ra/esse/models/software_directory/modeling/unit/execution.py +1 -1
- mat3ra/esse/models/software_directory/modeling/vasp.py +1 -1
- mat3ra/esse/models/software_directory/scripting/__init__.py +1 -1
- mat3ra/esse/models/software_directory/scripting/jupyter_lab.py +1 -1
- mat3ra/esse/models/software_directory/scripting/python.py +1 -1
- mat3ra/esse/models/software_directory/scripting/shell.py +1 -1
- mat3ra/esse/models/software_directory/scripting/unit/__init__.py +1 -1
- mat3ra/esse/models/software_directory/scripting/unit/execution.py +1 -1
- mat3ra/esse/models/system/__init__.py +1 -1
- mat3ra/esse/models/system/_material.py +1 -1
- mat3ra/esse/models/system/_parent_job.py +1 -1
- mat3ra/esse/models/system/_project.py +1 -1
- mat3ra/esse/models/system/bankable.py +1 -1
- mat3ra/esse/models/system/consistency_check.py +1 -1
- mat3ra/esse/models/system/creator.py +1 -1
- mat3ra/esse/models/system/creator_account.py +1 -1
- mat3ra/esse/models/system/database_source.py +1 -1
- mat3ra/esse/models/system/defaultable.py +1 -1
- mat3ra/esse/models/system/description.py +1 -1
- mat3ra/esse/models/system/entity_reference.py +1 -1
- mat3ra/esse/models/system/file_source.py +1 -1
- mat3ra/esse/models/system/has_consistency_check.py +1 -1
- mat3ra/esse/models/system/history.py +1 -1
- mat3ra/esse/models/system/iframe_message.py +1 -1
- mat3ra/esse/models/system/in_set.py +1 -1
- 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 +1 -1
- 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 +1 -1
- 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 +12 -13
- mat3ra/esse/models/workflow/base.py +1 -1
- mat3ra/esse/models/workflow/base_flow.py +1 -1
- mat3ra/esse/models/workflow/scope.py +1 -1
- mat3ra/esse/models/workflow/subworkflow/__init__.py +6 -7
- mat3ra/esse/models/workflow/subworkflow/unit.py +6 -7
- mat3ra/esse/models/workflow/unit/__init__.py +8 -9
- mat3ra/esse/models/workflow/unit/assertion.py +1 -1
- mat3ra/esse/models/workflow/unit/assignment.py +1 -1
- mat3ra/esse/models/workflow/unit/base.py +1 -1
- mat3ra/esse/models/workflow/unit/condition.py +1 -1
- mat3ra/esse/models/workflow/unit/execution.py +1 -1
- 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 -2
- 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 -1
- mat3ra/esse/models/workflow/unit/processing.py +1 -1
- mat3ra/esse/models/workflow/unit/reduce.py +1 -1
- 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 -1
- {mat3ra_esse-2025.1.27.post0.dist-info → mat3ra_esse-2025.4.11.post0.dist-info}/METADATA +3 -2
- mat3ra_esse-2025.4.11.post0.dist-info/RECORD +471 -0
- {mat3ra_esse-2025.1.27.post0.dist-info → mat3ra_esse-2025.4.11.post0.dist-info}/WHEEL +1 -1
- mat3ra_esse-2025.1.27.post0.dist-info/RECORD +0 -456
- {mat3ra_esse-2025.1.27.post0.dist-info → mat3ra_esse-2025.4.11.post0.dist-info/licenses}/LICENSE.md +0 -0
- {mat3ra_esse-2025.1.27.post0.dist-info → mat3ra_esse-2025.4.11.post0.dist-info}/top_level.txt +0 -0
|
@@ -1,14 +1,13 @@
|
|
|
1
1
|
# generated by datamodel-codegen:
|
|
2
2
|
# filename: workflow.json
|
|
3
|
-
# version: 0.
|
|
3
|
+
# version: 0.28.5
|
|
4
4
|
|
|
5
5
|
from __future__ import annotations
|
|
6
6
|
|
|
7
7
|
from enum import Enum
|
|
8
|
-
from typing import Any, Dict, List, Optional, Union
|
|
8
|
+
from typing import Any, Dict, List, Literal, Optional, Union
|
|
9
9
|
|
|
10
10
|
from pydantic import BaseModel, ConfigDict, Field, RootModel, conint
|
|
11
|
-
from typing_extensions import Literal
|
|
12
11
|
|
|
13
12
|
|
|
14
13
|
class Type(Enum):
|
|
@@ -63,7 +62,7 @@ class DataIODatabaseInputOutputSchema15(BaseModel):
|
|
|
63
62
|
"""
|
|
64
63
|
db collection name
|
|
65
64
|
"""
|
|
66
|
-
draft: bool
|
|
65
|
+
draft: Optional[bool] = True
|
|
67
66
|
"""
|
|
68
67
|
whether the result should be saved as draft
|
|
69
68
|
"""
|
|
@@ -709,7 +708,7 @@ class ExecutionUnitSchemaBase(BaseModel):
|
|
|
709
708
|
entity identity
|
|
710
709
|
"""
|
|
711
710
|
isDraft: Optional[bool] = None
|
|
712
|
-
name:
|
|
711
|
+
name: str
|
|
713
712
|
"""
|
|
714
713
|
name of the unit. e.g. pw_scf
|
|
715
714
|
"""
|
|
@@ -782,7 +781,7 @@ class AssignmentUnitSchema(BaseModel):
|
|
|
782
781
|
"""
|
|
783
782
|
type of the unit
|
|
784
783
|
"""
|
|
785
|
-
input:
|
|
784
|
+
input: List[WorkflowUnitInputSchema]
|
|
786
785
|
"""
|
|
787
786
|
Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.
|
|
788
787
|
"""
|
|
@@ -890,7 +889,7 @@ class ProcessingUnitSchema(BaseModel):
|
|
|
890
889
|
entity identity
|
|
891
890
|
"""
|
|
892
891
|
isDraft: Optional[bool] = None
|
|
893
|
-
name:
|
|
892
|
+
name: str
|
|
894
893
|
"""
|
|
895
894
|
name of the unit. e.g. pw_scf
|
|
896
895
|
"""
|
|
@@ -1211,7 +1210,7 @@ class DataIODatabaseInputOutputSchema17(BaseModel):
|
|
|
1211
1210
|
"""
|
|
1212
1211
|
db collection name
|
|
1213
1212
|
"""
|
|
1214
|
-
draft: bool
|
|
1213
|
+
draft: Optional[bool] = True
|
|
1215
1214
|
"""
|
|
1216
1215
|
whether the result should be saved as draft
|
|
1217
1216
|
"""
|
|
@@ -1724,7 +1723,7 @@ class ExecutionUnitSchemaBase7(BaseModel):
|
|
|
1724
1723
|
entity identity
|
|
1725
1724
|
"""
|
|
1726
1725
|
isDraft: Optional[bool] = None
|
|
1727
|
-
name:
|
|
1726
|
+
name: str
|
|
1728
1727
|
"""
|
|
1729
1728
|
name of the unit. e.g. pw_scf
|
|
1730
1729
|
"""
|
|
@@ -1797,7 +1796,7 @@ class AssignmentUnitSchema7(BaseModel):
|
|
|
1797
1796
|
"""
|
|
1798
1797
|
type of the unit
|
|
1799
1798
|
"""
|
|
1800
|
-
input:
|
|
1799
|
+
input: List[WorkflowUnitInputSchema]
|
|
1801
1800
|
"""
|
|
1802
1801
|
Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.
|
|
1803
1802
|
"""
|
|
@@ -1905,7 +1904,7 @@ class ProcessingUnitSchema7(BaseModel):
|
|
|
1905
1904
|
entity identity
|
|
1906
1905
|
"""
|
|
1907
1906
|
isDraft: Optional[bool] = None
|
|
1908
|
-
name:
|
|
1907
|
+
name: str
|
|
1909
1908
|
"""
|
|
1910
1909
|
name of the unit. e.g. pw_scf
|
|
1911
1910
|
"""
|
|
@@ -2011,7 +2010,7 @@ class MapUnitSchema(BaseModel):
|
|
|
2011
2010
|
entity identity
|
|
2012
2011
|
"""
|
|
2013
2012
|
isDraft: Optional[bool] = None
|
|
2014
|
-
name:
|
|
2013
|
+
name: str
|
|
2015
2014
|
"""
|
|
2016
2015
|
name of the unit. e.g. pw_scf
|
|
2017
2016
|
"""
|
|
@@ -2089,7 +2088,7 @@ class SubworkflowUnitSchema(BaseModel):
|
|
|
2089
2088
|
entity identity
|
|
2090
2089
|
"""
|
|
2091
2090
|
isDraft: Optional[bool] = None
|
|
2092
|
-
name:
|
|
2091
|
+
name: str
|
|
2093
2092
|
"""
|
|
2094
2093
|
name of the unit. e.g. pw_scf
|
|
2095
2094
|
"""
|
|
@@ -1,14 +1,13 @@
|
|
|
1
1
|
# generated by datamodel-codegen:
|
|
2
2
|
# filename: workflow/subworkflow.json
|
|
3
|
-
# version: 0.
|
|
3
|
+
# version: 0.28.5
|
|
4
4
|
|
|
5
5
|
from __future__ import annotations
|
|
6
6
|
|
|
7
7
|
from enum import Enum
|
|
8
|
-
from typing import Any, Dict, List, Optional, Union
|
|
8
|
+
from typing import Any, Dict, List, Literal, Optional, Union
|
|
9
9
|
|
|
10
10
|
from pydantic import BaseModel, ConfigDict, Field, RootModel, conint
|
|
11
|
-
from typing_extensions import Literal
|
|
12
11
|
|
|
13
12
|
|
|
14
13
|
class Type(Enum):
|
|
@@ -63,7 +62,7 @@ class DataIODatabaseInputOutputSchema9(BaseModel):
|
|
|
63
62
|
"""
|
|
64
63
|
db collection name
|
|
65
64
|
"""
|
|
66
|
-
draft: bool
|
|
65
|
+
draft: Optional[bool] = True
|
|
67
66
|
"""
|
|
68
67
|
whether the result should be saved as draft
|
|
69
68
|
"""
|
|
@@ -709,7 +708,7 @@ class ExecutionUnitSchemaBase(BaseModel):
|
|
|
709
708
|
entity identity
|
|
710
709
|
"""
|
|
711
710
|
isDraft: Optional[bool] = None
|
|
712
|
-
name:
|
|
711
|
+
name: str
|
|
713
712
|
"""
|
|
714
713
|
name of the unit. e.g. pw_scf
|
|
715
714
|
"""
|
|
@@ -782,7 +781,7 @@ class AssignmentUnitSchema(BaseModel):
|
|
|
782
781
|
"""
|
|
783
782
|
type of the unit
|
|
784
783
|
"""
|
|
785
|
-
input:
|
|
784
|
+
input: List[WorkflowUnitInputSchema]
|
|
786
785
|
"""
|
|
787
786
|
Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.
|
|
788
787
|
"""
|
|
@@ -890,7 +889,7 @@ class ProcessingUnitSchema(BaseModel):
|
|
|
890
889
|
entity identity
|
|
891
890
|
"""
|
|
892
891
|
isDraft: Optional[bool] = None
|
|
893
|
-
name:
|
|
892
|
+
name: str
|
|
894
893
|
"""
|
|
895
894
|
name of the unit. e.g. pw_scf
|
|
896
895
|
"""
|
|
@@ -1,14 +1,13 @@
|
|
|
1
1
|
# generated by datamodel-codegen:
|
|
2
2
|
# filename: workflow/subworkflow/unit.json
|
|
3
|
-
# version: 0.
|
|
3
|
+
# version: 0.28.5
|
|
4
4
|
|
|
5
5
|
from __future__ import annotations
|
|
6
6
|
|
|
7
7
|
from enum import Enum
|
|
8
|
-
from typing import Any, Dict, List, Optional, Union
|
|
8
|
+
from typing import Any, Dict, List, Literal, Optional, Union
|
|
9
9
|
|
|
10
10
|
from pydantic import BaseModel, ConfigDict, Field, RootModel
|
|
11
|
-
from typing_extensions import Literal
|
|
12
11
|
|
|
13
12
|
|
|
14
13
|
class Type(Enum):
|
|
@@ -63,7 +62,7 @@ class DataIODatabaseInputOutputSchema13(BaseModel):
|
|
|
63
62
|
"""
|
|
64
63
|
db collection name
|
|
65
64
|
"""
|
|
66
|
-
draft: bool
|
|
65
|
+
draft: Optional[bool] = True
|
|
67
66
|
"""
|
|
68
67
|
whether the result should be saved as draft
|
|
69
68
|
"""
|
|
@@ -709,7 +708,7 @@ class ExecutionUnitSchemaBase(BaseModel):
|
|
|
709
708
|
entity identity
|
|
710
709
|
"""
|
|
711
710
|
isDraft: Optional[bool] = None
|
|
712
|
-
name:
|
|
711
|
+
name: str
|
|
713
712
|
"""
|
|
714
713
|
name of the unit. e.g. pw_scf
|
|
715
714
|
"""
|
|
@@ -782,7 +781,7 @@ class AssignmentUnitSchema(BaseModel):
|
|
|
782
781
|
"""
|
|
783
782
|
type of the unit
|
|
784
783
|
"""
|
|
785
|
-
input:
|
|
784
|
+
input: List[WorkflowUnitInputSchema]
|
|
786
785
|
"""
|
|
787
786
|
Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.
|
|
788
787
|
"""
|
|
@@ -890,7 +889,7 @@ class ProcessingUnitSchema(BaseModel):
|
|
|
890
889
|
entity identity
|
|
891
890
|
"""
|
|
892
891
|
isDraft: Optional[bool] = None
|
|
893
|
-
name:
|
|
892
|
+
name: str
|
|
894
893
|
"""
|
|
895
894
|
name of the unit. e.g. pw_scf
|
|
896
895
|
"""
|
|
@@ -1,14 +1,13 @@
|
|
|
1
1
|
# generated by datamodel-codegen:
|
|
2
2
|
# filename: workflow/unit.json
|
|
3
|
-
# version: 0.
|
|
3
|
+
# version: 0.28.5
|
|
4
4
|
|
|
5
5
|
from __future__ import annotations
|
|
6
6
|
|
|
7
7
|
from enum import Enum
|
|
8
|
-
from typing import Any, Dict, List, Optional, Union
|
|
8
|
+
from typing import Any, Dict, List, Literal, Optional, Union
|
|
9
9
|
|
|
10
10
|
from pydantic import BaseModel, ConfigDict, Field, RootModel
|
|
11
|
-
from typing_extensions import Literal
|
|
12
11
|
|
|
13
12
|
|
|
14
13
|
class Type(Enum):
|
|
@@ -63,7 +62,7 @@ class DataIODatabaseInputOutputSchema11(BaseModel):
|
|
|
63
62
|
"""
|
|
64
63
|
db collection name
|
|
65
64
|
"""
|
|
66
|
-
draft: bool
|
|
65
|
+
draft: Optional[bool] = True
|
|
67
66
|
"""
|
|
68
67
|
whether the result should be saved as draft
|
|
69
68
|
"""
|
|
@@ -709,7 +708,7 @@ class ExecutionUnitSchemaBase(BaseModel):
|
|
|
709
708
|
entity identity
|
|
710
709
|
"""
|
|
711
710
|
isDraft: Optional[bool] = None
|
|
712
|
-
name:
|
|
711
|
+
name: str
|
|
713
712
|
"""
|
|
714
713
|
name of the unit. e.g. pw_scf
|
|
715
714
|
"""
|
|
@@ -782,7 +781,7 @@ class AssignmentUnitSchema(BaseModel):
|
|
|
782
781
|
"""
|
|
783
782
|
type of the unit
|
|
784
783
|
"""
|
|
785
|
-
input:
|
|
784
|
+
input: List[WorkflowUnitInputSchema]
|
|
786
785
|
"""
|
|
787
786
|
Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.
|
|
788
787
|
"""
|
|
@@ -890,7 +889,7 @@ class ProcessingUnitSchema(BaseModel):
|
|
|
890
889
|
entity identity
|
|
891
890
|
"""
|
|
892
891
|
isDraft: Optional[bool] = None
|
|
893
|
-
name:
|
|
892
|
+
name: str
|
|
894
893
|
"""
|
|
895
894
|
name of the unit. e.g. pw_scf
|
|
896
895
|
"""
|
|
@@ -996,7 +995,7 @@ class MapUnitSchema(BaseModel):
|
|
|
996
995
|
entity identity
|
|
997
996
|
"""
|
|
998
997
|
isDraft: Optional[bool] = None
|
|
999
|
-
name:
|
|
998
|
+
name: str
|
|
1000
999
|
"""
|
|
1001
1000
|
name of the unit. e.g. pw_scf
|
|
1002
1001
|
"""
|
|
@@ -1074,7 +1073,7 @@ class SubworkflowUnitSchema(BaseModel):
|
|
|
1074
1073
|
entity identity
|
|
1075
1074
|
"""
|
|
1076
1075
|
isDraft: Optional[bool] = None
|
|
1077
|
-
name:
|
|
1076
|
+
name: str
|
|
1078
1077
|
"""
|
|
1079
1078
|
name of the unit. e.g. pw_scf
|
|
1080
1079
|
"""
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
# generated by datamodel-codegen:
|
|
2
2
|
# filename: workflow/unit/io.json
|
|
3
|
-
# version: 0.
|
|
3
|
+
# version: 0.28.5
|
|
4
4
|
|
|
5
5
|
from __future__ import annotations
|
|
6
6
|
|
|
@@ -62,7 +62,7 @@ class DataIODatabaseInputOutputSchema3(BaseModel):
|
|
|
62
62
|
"""
|
|
63
63
|
db collection name
|
|
64
64
|
"""
|
|
65
|
-
draft: bool
|
|
65
|
+
draft: Optional[bool] = True
|
|
66
66
|
"""
|
|
67
67
|
whether the result should be saved as draft
|
|
68
68
|
"""
|
|
@@ -1,10 +1,10 @@
|
|
|
1
1
|
# generated by datamodel-codegen:
|
|
2
2
|
# filename: workflow/unit/io/db.json
|
|
3
|
-
# version: 0.
|
|
3
|
+
# version: 0.28.5
|
|
4
4
|
|
|
5
5
|
from __future__ import annotations
|
|
6
6
|
|
|
7
|
-
from typing import List, Union
|
|
7
|
+
from typing import List, Optional, Union
|
|
8
8
|
|
|
9
9
|
from pydantic import BaseModel, ConfigDict, Field, RootModel
|
|
10
10
|
|
|
@@ -27,7 +27,7 @@ class DataIODatabaseInputOutputSchema1(BaseModel):
|
|
|
27
27
|
"""
|
|
28
28
|
db collection name
|
|
29
29
|
"""
|
|
30
|
-
draft: bool
|
|
30
|
+
draft: Optional[bool] = True
|
|
31
31
|
"""
|
|
32
32
|
whether the result should be saved as draft
|
|
33
33
|
"""
|
|
@@ -1,6 +1,6 @@
|
|
|
1
|
-
Metadata-Version: 2.
|
|
1
|
+
Metadata-Version: 2.4
|
|
2
2
|
Name: mat3ra-esse
|
|
3
|
-
Version: 2025.
|
|
3
|
+
Version: 2025.4.11.post0
|
|
4
4
|
Summary: Excellent Source of Schemas and Examples.
|
|
5
5
|
Author-email: "Exabyte Inc." <info@mat3ra.com>
|
|
6
6
|
License: # LICENSE
|
|
@@ -35,6 +35,7 @@ Requires-Dist: coverage[toml]>=5.3; extra == "tests"
|
|
|
35
35
|
Requires-Dist: parameterized>=0.9.0; extra == "tests"
|
|
36
36
|
Provides-Extra: all
|
|
37
37
|
Requires-Dist: mat3ra-esse[dev,tests]; extra == "all"
|
|
38
|
+
Dynamic: license-file
|
|
38
39
|
|
|
39
40
|
[](https://badge.fury.io/py/mat3ra-esse)
|
|
40
41
|
[](https://badge.fury.io/js/@mat3ra%2Fesse)
|