@mat3ra/esse 2026.8.17-0 → 2026.8.18-1
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/package.json +6 -2
- package/.babelrc +0 -10
- package/.cursor/rules/resolve-generated-merge-conflicts.mdc +0 -36
- package/.eslintrc.json +0 -5
- package/.mocharc.json +0 -5
- package/.pre-commit-config.yaml +0 -32
- package/.prettierrc +0 -7
- package/build_schemas.py +0 -60
- package/build_schemas.ts +0 -48
- package/compile_ts.ts +0 -3
- package/dist/mat3ra_esse-2026.6.30.post0-py3-none-any.whl +0 -0
- package/dist/mat3ra_esse-2026.6.30.post0.tar.gz +0 -0
- package/docs/README.md +0 -3
- package/example/apse/db/materials_project/2025.9.25/summary.json +0 -1172
- package/example/apse/db/materials_project/legacy/material.json +0 -234
- package/example/apse/db/nist_jarvis/2024.3.13/db_entry.json +0 -91
- package/example/apse/file/applications/espresso/7.2/pw.x.json +0 -94
- package/example/apse/materials/builders/slab/pymatgen/parameters.json +0 -6
- package/example/core/abstract/2d_data.json +0 -19
- package/example/core/abstract/2d_plot.json +0 -26
- package/example/core/abstract/3d_grid.json +0 -12
- package/example/core/abstract/coordinate_3d.json +0 -5
- package/example/core/abstract/matrix_3x3.json +0 -17
- package/example/core/abstract/vector_2d.json +0 -4
- package/example/core/abstract/vector_3d.json +0 -5
- package/example/core/abstract/vector_boolean_3d.json +0 -5
- package/example/core/primitive/1d_data_series.json +0 -12
- package/example/core/primitive/array_of_3_booleans.json +0 -5
- package/example/core/primitive/array_of_3_numbers.json +0 -5
- package/example/core/primitive/array_of_ids.json +0 -8
- package/example/core/primitive/axis.json +0 -4
- package/example/core/primitive/scalar.json +0 -3
- package/example/core/primitive/string.json +0 -3
- package/example/core/reference/experiment/condition.json +0 -12
- package/example/core/reference/experiment/location.json +0 -4
- package/example/core/reference/experiment.json +0 -22
- package/example/core/reference/literature/name.json +0 -5
- package/example/core/reference/literature/pages.json +0 -4
- package/example/core/reference/literature.json +0 -8
- package/example/core/reference/modeling/exabyte.json +0 -7
- package/example/core/reference/modeling.json +0 -3
- package/example/core/reference.json +0 -3
- package/example/core/reusable/atomic_vectors.json +0 -18
- package/example/core/reusable/band_gap.json +0 -16
- package/example/core/reusable/coordinate_conditions/box.json +0 -13
- package/example/core/reusable/coordinate_conditions/cylinder.json +0 -6
- package/example/core/reusable/coordinate_conditions/plane.json +0 -9
- package/example/core/reusable/coordinate_conditions/sphere.json +0 -4
- package/example/core/reusable/coordinate_conditions/triangular_prism.json +0 -11
- package/example/core/reusable/energy.json +0 -5
- package/example/core/reusable/file_metadata.json +0 -5
- package/example/core/reusable/formation_energy_contribution.json +0 -9
- package/example/core/reusable/object_storage_container_data.json +0 -8
- package/example/element.json +0 -14
- package/example/job/compute.json +0 -26
- package/example/job.json +0 -26
- package/example/material.json +0 -100
- package/example/materials_category/compound_pristine_structures/two-dimensional/interface/configuration.json +0 -18
- package/example/materials_category/defective_structures/one-dimensional/grain_boundary_linear/configuration.json +0 -16
- package/example/materials_category/defective_structures/two-dimensional/adatom/configuration.json +0 -24
- package/example/materials_category/defective_structures/two-dimensional/grain_boundary_planar/configuration.json +0 -18
- package/example/materials_category/defective_structures/two-dimensional/island/configuration.json +0 -37
- package/example/materials_category/defective_structures/two-dimensional/terrace/configuration.json +0 -42
- package/example/materials_category/defective_structures/zero-dimensional/point_defect/base_configuration.json +0 -19
- package/example/materials_category/defective_structures/zero-dimensional/point_defect/interstitial.json +0 -21
- package/example/materials_category/defective_structures/zero-dimensional/point_defect/substitutional.json +0 -21
- package/example/materials_category/defective_structures/zero-dimensional/point_defect/vacancy.json +0 -11
- package/example/materials_category/pristine_structures/two-dimensional/nanoribbon.json +0 -42
- package/example/materials_category/pristine_structures/two-dimensional/nanotape.json +0 -30
- package/example/materials_category/pristine_structures/two-dimensional/slab.json +0 -28
- package/example/materials_category/pristine_structures/two-dimensional/slab_strained_supercell.json +0 -55
- package/example/materials_category/processed_structures/two-dimensional/passivation/configuration.json +0 -45
- package/example/materials_category_components/entities/auxiliary/one-dimensional/miller_indices_2d.json +0 -2
- package/example/materials_category_components/entities/auxiliary/three-dimensional/supercell_matrix_3d.json +0 -5
- package/example/materials_category_components/entities/auxiliary/two-dimensional/miller_indices.json +0 -1
- package/example/materials_category_components/entities/auxiliary/two-dimensional/supercell_matrix_2d.json +0 -4
- package/example/materials_category_components/entities/auxiliary/two-dimensional/termination.json +0 -4
- package/example/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +0 -8
- package/example/materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json +0 -11
- package/example/materials_category_components/entities/core/three-dimensional/crystal.json +0 -3
- package/example/materials_category_components/entities/core/three-dimensional/void.json +0 -8
- package/example/materials_category_components/entities/core/two-dimensional/vacuum.json +0 -7
- package/example/materials_category_components/entities/core/zero-dimensional/atom.json +0 -3
- package/example/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines.json +0 -8
- package/example/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines_unique_repeated.json +0 -18
- package/example/materials_category_components/entities/reusable/three-dimensional/repetitions.json +0 -3
- package/example/materials_category_components/entities/reusable/two-dimensional/slab_stack_configuration.json +0 -22
- package/example/materials_category_components/operations/core/combinations/merge.json +0 -11
- package/example/materials_category_components/operations/core/combinations/stack.json +0 -21
- package/example/materials_category_components/operations/core/modifications/perturb.json +0 -6
- package/example/materials_category_components/operations/core/modifications/repeat.json +0 -13
- package/example/materials_category_components/operations/core/modifications/strain.json +0 -7
- package/example/method/categorized_method.json +0 -47
- package/example/method/method_parameters.json +0 -3
- package/example/method.json +0 -7
- package/example/methods_directory/legacy/localorbital.json +0 -4
- package/example/methods_directory/legacy/pseudopotential.json +0 -4
- package/example/methods_directory/legacy/regression.json +0 -61
- package/example/methods_directory/legacy/unknown.json +0 -4
- package/example/methods_directory/mathematical/cg.json +0 -10
- package/example/methods_directory/mathematical/regression.json +0 -65
- package/example/methods_directory/physical/ao/dunning.json +0 -13
- package/example/methods_directory/physical/psp/file.json +0 -68
- package/example/methods_directory/physical/psp.json +0 -16
- package/example/methods_directory/physical/pw.json +0 -9
- package/example/methods_directory/physical/smearing.json +0 -10
- package/example/methods_directory/physical/tetrahedron.json +0 -10
- package/example/model/categorized_model.json +0 -33
- package/example/model/model_parameters.json +0 -7
- package/example/model.json +0 -8
- package/example/models_category/pb/qm/abin/gw.json +0 -7
- package/example/models_category/pb/qm/dft/ksdft.json +0 -6
- package/example/models_category/pb/qm/semp.json +0 -5
- package/example/models_directory/gga.json +0 -15
- package/example/models_directory/gw.json +0 -15
- package/example/models_directory/hybrid.json +0 -15
- package/example/models_directory/lda.json +0 -15
- package/example/models_directory/legacy/dft.json +0 -8
- package/example/models_directory/legacy/ml.json +0 -7
- package/example/models_directory/legacy/unknown.json +0 -7
- package/example/models_directory/re.json +0 -10
- package/example/project.json +0 -21
- package/example/properties_directory/electronic_configuration.json +0 -4
- package/example/properties_directory/elemental/atomic_radius.json +0 -4
- package/example/properties_directory/elemental/electronegativity.json +0 -4
- package/example/properties_directory/elemental/ionization_potential.json +0 -5
- package/example/properties_directory/non-scalar/band_gaps.json +0 -25
- package/example/properties_directory/non-scalar/band_structure.json +0 -47
- package/example/properties_directory/non-scalar/charge_density_profile.json +0 -22
- package/example/properties_directory/non-scalar/density_of_states.json +0 -55
- package/example/properties_directory/non-scalar/dielectric_tensor.json +0 -133
- package/example/properties_directory/non-scalar/file_content.json +0 -8
- package/example/properties_directory/non-scalar/formation_energy_contributions.json +0 -32
- package/example/properties_directory/non-scalar/hubbard_u.json +0 -24
- package/example/properties_directory/non-scalar/hubbard_v.json +0 -22
- package/example/properties_directory/non-scalar/hubbard_v_nn.json +0 -24
- package/example/properties_directory/non-scalar/phonon_dispersions.json +0 -41
- package/example/properties_directory/non-scalar/phonon_dos.json +0 -37
- package/example/properties_directory/non-scalar/potential_profile.json +0 -32
- package/example/properties_directory/non-scalar/reaction_energy_profile.json +0 -30
- package/example/properties_directory/non-scalar/stress_tensor.json +0 -21
- package/example/properties_directory/non-scalar/total_energy_contributions.json +0 -44
- package/example/properties_directory/non-scalar/vibrational_spectrum.json +0 -25
- package/example/properties_directory/non-scalar/wavefunction_amplitude.json +0 -41
- package/example/properties_directory/scalar/defect_formation_energy.json +0 -5
- package/example/properties_directory/scalar/electron_affinity.json +0 -5
- package/example/properties_directory/scalar/fermi_energy.json +0 -5
- package/example/properties_directory/scalar/formation_energy.json +0 -5
- package/example/properties_directory/scalar/interfacial_energy.json +0 -5
- package/example/properties_directory/scalar/ionization_potential.json +0 -5
- package/example/properties_directory/scalar/pressure.json +0 -5
- package/example/properties_directory/scalar/reaction_energy_barrier.json +0 -5
- package/example/properties_directory/scalar/surface_energy.json +0 -5
- package/example/properties_directory/scalar/thermal_correction_to_energy.json +0 -5
- package/example/properties_directory/scalar/thermal_correction_to_enthalpy.json +0 -5
- package/example/properties_directory/scalar/total_energy.json +0 -5
- package/example/properties_directory/scalar/total_force.json +0 -5
- package/example/properties_directory/scalar/valence_band_offset.json +0 -5
- package/example/properties_directory/scalar/zero_point_energy.json +0 -5
- package/example/properties_directory/structural/atomic_forces.json +0 -22
- package/example/properties_directory/structural/basis/atomic_constraints_property.json +0 -21
- package/example/properties_directory/structural/basis/atomic_coordinate.json +0 -8
- package/example/properties_directory/structural/basis/atomic_coordinates.json +0 -18
- package/example/properties_directory/structural/basis/atomic_element.json +0 -4
- package/example/properties_directory/structural/basis/atomic_elements.json +0 -10
- package/example/properties_directory/structural/basis/atomic_label.json +0 -4
- package/example/properties_directory/structural/basis/atomic_labels.json +0 -10
- package/example/properties_directory/structural/basis/bonds.json +0 -24
- package/example/properties_directory/structural/basis.json +0 -19
- package/example/properties_directory/structural/density.json +0 -5
- package/example/properties_directory/structural/elemental_ratio.json +0 -5
- package/example/properties_directory/structural/inchi.json +0 -4
- package/example/properties_directory/structural/inchi_key.json +0 -4
- package/example/properties_directory/structural/lattice/vectors.json +0 -19
- package/example/properties_directory/structural/lattice.json +0 -17
- package/example/properties_directory/structural/magnetic_moments.json +0 -22
- package/example/properties_directory/structural/molecular_pattern.json +0 -71
- package/example/properties_directory/structural/p-norm.json +0 -5
- package/example/properties_directory/structural/symmetry.json +0 -9
- package/example/properties_directory/structural/volume.json +0 -5
- package/example/properties_directory/workflow/convergence/electronic.json +0 -16
- package/example/properties_directory/workflow/convergence/ionic.json +0 -21
- package/example/properties_directory/workflow/convergence/kpoint.json +0 -22
- package/example/property/holder.json +0 -30
- package/example/software/application.json +0 -9
- package/example/software/executable.json +0 -19
- package/example/software/flavor.json +0 -16
- package/example/software/template.json +0 -12
- package/example/software_directory/modeling/espresso/arguments.json +0 -5
- package/example/software_directory/modeling/espresso.json +0 -7
- package/example/software_directory/modeling/nwchem.json +0 -8
- package/example/software_directory/modeling/unit/execution.json +0 -30
- package/example/software_directory/modeling/vasp.json +0 -7
- package/example/software_directory/scripting/jupyter-lab.json +0 -9
- package/example/software_directory/scripting/python.json +0 -9
- package/example/software_directory/scripting/shell.json +0 -9
- package/example/software_directory/scripting/unit/execution.json +0 -31
- package/example/system/_material.json +0 -5
- package/example/system/_parent_job.json +0 -5
- package/example/system/_project.json +0 -5
- package/example/system/consistency_check.json +0 -6
- package/example/system/creator.json +0 -5
- package/example/system/entity_reference.json +0 -5
- package/example/system/file_source.json +0 -6
- package/example/system/iframe_message.json +0 -9
- package/example/system/message.json +0 -14
- package/example/system/owner.json +0 -5
- package/example/system/runtime_items.json +0 -14
- package/example/workflow/subworkflow.json +0 -18
- package/example/workflow/unit/assignment.json +0 -23
- package/example/workflow/unit/condition.json +0 -26
- package/example/workflow/unit/execution.json +0 -43
- package/example/workflow/unit/input/_inputItemScope.json +0 -4
- package/example/workflow/unit/io/api.json +0 -32
- package/example/workflow/unit/io/db_collection.json +0 -5
- package/example/workflow/unit/io/db_ids.json +0 -6
- package/example/workflow/unit/io/object_storage.json +0 -9
- package/example/workflow/unit/io.json +0 -21
- package/example/workflow/unit/map.json +0 -20
- package/example/workflow/unit/reduce.json +0 -20
- package/example/workflow/unit/runtime/runtime_items.json +0 -14
- package/example/workflow.json +0 -40
- package/manifest/dft_unit_functionals.yaml +0 -252
- package/manifest/functional_lookup_table.yaml +0 -637
- package/manifest/models.yaml +0 -290
- package/manifest/properties.yaml +0 -334
- package/npmignore +0 -5
- package/schema/apse/db/materials_project/2025.9.25/summary.json +0 -1265
- package/schema/apse/db/materials_project/legacy/material.json +0 -297
- package/schema/apse/db/nist_jarvis/2024.3.13/atoms.json +0 -54
- package/schema/apse/db/nist_jarvis/2024.3.13/db_entry.json +0 -17
- package/schema/apse/db/third_party_sources.json +0 -21
- package/schema/apse/file/applications/espresso/7.2/pw.x/atomic_positions.json +0 -66
- package/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json +0 -35
- package/schema/apse/file/applications/espresso/7.2/pw.x/cell.json +0 -89
- package/schema/apse/file/applications/espresso/7.2/pw.x/cell_parameters.json +0 -36
- package/schema/apse/file/applications/espresso/7.2/pw.x/control.json +0 -181
- package/schema/apse/file/applications/espresso/7.2/pw.x/electrons.json +0 -157
- package/schema/apse/file/applications/espresso/7.2/pw.x/hubbard.json +0 -219
- package/schema/apse/file/applications/espresso/7.2/pw.x/ions.json +0 -216
- package/schema/apse/file/applications/espresso/7.2/pw.x/k_points.json +0 -87
- package/schema/apse/file/applications/espresso/7.2/pw.x/system.json +0 -652
- package/schema/apse/file/applications/espresso/7.2/pw.x.json +0 -53
- package/schema/apse/materials/builders/slab/pymatgen/parameters.json +0 -33
- package/schema/compute/nodes/base.json +0 -57
- package/schema/compute/nodes/cluster.json +0 -29
- package/schema/compute/queue.json +0 -69
- package/schema/context_provider.json +0 -39
- package/schema/context_providers_directory/boundary_conditions_data_provider.json +0 -22
- package/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json +0 -69
- package/schema/context_providers_directory/by_application/qe_neb_context_provider.json +0 -50
- package/schema/context_providers_directory/by_application/qe_pwx_base_context_provider.json +0 -42
- package/schema/context_providers_directory/by_application/qe_pwx_context_provider.json +0 -35
- package/schema/context_providers_directory/by_application/vasp_context_provider.json +0 -29
- package/schema/context_providers_directory/by_application/vasp_neb_context_provider.json +0 -37
- package/schema/context_providers_directory/collinear_magnetization_context_provider.json +0 -49
- package/schema/context_providers_directory/enum.json +0 -62
- package/schema/context_providers_directory/hubbard_j_context_provider.json +0 -36
- package/schema/context_providers_directory/hubbard_legacy_context_provider.json +0 -26
- package/schema/context_providers_directory/hubbard_u_context_provider.json +0 -24
- package/schema/context_providers_directory/hubbard_v_context_provider.json +0 -41
- package/schema/context_providers_directory/ion_dynamics_context_provider.json +0 -25
- package/schema/context_providers_directory/ml_settings_context_provider.json +0 -20
- package/schema/context_providers_directory/ml_train_test_split_context_provider.json +0 -14
- package/schema/context_providers_directory/neb_data_provider.json +0 -12
- package/schema/context_providers_directory/non_collinear_magnetization_context_provider.json +0 -117
- package/schema/context_providers_directory/planewave_cutoffs_context_provider.json +0 -15
- package/schema/context_providers_directory/points_grid_data_provider.json +0 -63
- package/schema/context_providers_directory/points_path_data_provider.json +0 -23
- package/schema/context_providers_directory/points_path_data_provider_rendering.json +0 -32
- package/schema/core/abstract/2d_data.json +0 -32
- package/schema/core/abstract/2d_plot.json +0 -25
- package/schema/core/abstract/3d_grid.json +0 -18
- package/schema/core/abstract/coordinate_2d.json +0 -11
- package/schema/core/abstract/coordinate_3d.json +0 -10
- package/schema/core/abstract/matrix_3x3.json +0 -11
- package/schema/core/abstract/vector_2d.json +0 -10
- package/schema/core/abstract/vector_3d.json +0 -10
- package/schema/core/abstract/vector_boolean_3d.json +0 -10
- package/schema/core/primitive/1d_data_series.json +0 -13
- package/schema/core/primitive/array_of_2_numbers.json +0 -11
- package/schema/core/primitive/array_of_3_booleans.json +0 -11
- package/schema/core/primitive/array_of_3_integers.json +0 -11
- package/schema/core/primitive/array_of_3_numbers.json +0 -11
- package/schema/core/primitive/array_of_ids.json +0 -10
- package/schema/core/primitive/array_of_strings.json +0 -11
- package/schema/core/primitive/axis.json +0 -19
- package/schema/core/primitive/axis_3d_names_enum.json +0 -12
- package/schema/core/primitive/group_info.json +0 -16
- package/schema/core/primitive/integer_one_or_zero.json +0 -8
- package/schema/core/primitive/integer_positive_single_digit.json +0 -8
- package/schema/core/primitive/linked_list/base_node.json +0 -34
- package/schema/core/primitive/linked_list/named_node.json +0 -14
- package/schema/core/primitive/linked_list/named_node_in_group.json +0 -14
- package/schema/core/primitive/linked_list/node_with_type.json +0 -16
- package/schema/core/primitive/linked_list.json +0 -24
- package/schema/core/primitive/object_with_id.json +0 -17
- package/schema/core/primitive/object_with_id_and_value.json +0 -22
- package/schema/core/primitive/scalar.json +0 -14
- package/schema/core/primitive/slugified_entry.json +0 -21
- package/schema/core/primitive/slugified_entry_or_slug.json +0 -14
- package/schema/core/primitive/string.json +0 -14
- package/schema/core/reference/exabyte.json +0 -19
- package/schema/core/reference/experiment/condition.json +0 -31
- package/schema/core/reference/experiment/location.json +0 -20
- package/schema/core/reference/experiment.json +0 -59
- package/schema/core/reference/literature/name.json +0 -24
- package/schema/core/reference/literature/pages.json +0 -17
- package/schema/core/reference/literature.json +0 -83
- package/schema/core/reference/modeling/exabyte.json +0 -31
- package/schema/core/reference/modeling.json +0 -10
- package/schema/core/reference.json +0 -16
- package/schema/core/reusable/atomic_data/per_orbital.json +0 -22
- package/schema/core/reusable/atomic_data/per_orbital_pair.json +0 -39
- package/schema/core/reusable/atomic_data/value_number.json +0 -13
- package/schema/core/reusable/atomic_data/value_string.json +0 -13
- package/schema/core/reusable/atomic_data_per_orbital_numeric.json +0 -15
- package/schema/core/reusable/atomic_data_per_orbital_pair_numeric.json +0 -15
- package/schema/core/reusable/atomic_orbital.json +0 -32
- package/schema/core/reusable/atomic_scalars.json +0 -18
- package/schema/core/reusable/atomic_string.json +0 -15
- package/schema/core/reusable/atomic_vector.json +0 -15
- package/schema/core/reusable/atomic_vectors.json +0 -9
- package/schema/core/reusable/band_gap.json +0 -45
- package/schema/core/reusable/categories.json +0 -29
- package/schema/core/reusable/category_path.json +0 -7
- package/schema/core/reusable/coordinate_conditions/base.json +0 -15
- package/schema/core/reusable/coordinate_conditions/box.json +0 -26
- package/schema/core/reusable/coordinate_conditions/cylinder.json +0 -31
- package/schema/core/reusable/coordinate_conditions/enum.json +0 -13
- package/schema/core/reusable/coordinate_conditions/index.json +0 -23
- package/schema/core/reusable/coordinate_conditions/plane.json +0 -26
- package/schema/core/reusable/coordinate_conditions/sphere.json +0 -23
- package/schema/core/reusable/coordinate_conditions/triangular_prism.json +0 -38
- package/schema/core/reusable/dielectric_tensor_component.json +0 -29
- package/schema/core/reusable/energy.json +0 -30
- package/schema/core/reusable/energy_accuracy_levels.json +0 -23
- package/schema/core/reusable/file_metadata.json +0 -21
- package/schema/core/reusable/formation_energy_contribution.json +0 -53
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