@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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- package/schema/properties_directory/scalar/total_energy.json +0 -22
- package/schema/properties_directory/scalar/total_force.json +0 -25
- package/schema/properties_directory/scalar/valence_band_offset.json +0 -21
- package/schema/properties_directory/scalar/zero_point_energy.json +0 -21
- package/schema/properties_directory/structural/atomic_forces.json +0 -25
- package/schema/properties_directory/structural/basis/atomic_constraint.json +0 -17
- package/schema/properties_directory/structural/basis/atomic_constraints.json +0 -10
- package/schema/properties_directory/structural/basis/atomic_constraints_property.json +0 -21
- package/schema/properties_directory/structural/basis/atomic_coordinate.json +0 -17
- package/schema/properties_directory/structural/basis/atomic_coordinates.json +0 -10
- package/schema/properties_directory/structural/basis/atomic_element.json +0 -16
- package/schema/properties_directory/structural/basis/atomic_elements.json +0 -10
- package/schema/properties_directory/structural/basis/atomic_label.json +0 -29
- package/schema/properties_directory/structural/basis/atomic_labels.json +0 -10
- package/schema/properties_directory/structural/basis/bonds.json +0 -36
- package/schema/properties_directory/structural/basis/boundary_conditions.json +0 -25
- package/schema/properties_directory/structural/basis/units_enum.json +0 -10
- package/schema/properties_directory/structural/basis.json +0 -24
- package/schema/properties_directory/structural/basis_constrained.json +0 -19
- package/schema/properties_directory/structural/density.json +0 -23
- package/schema/properties_directory/structural/elemental_ratio.json +0 -28
- package/schema/properties_directory/structural/inchi.json +0 -18
- package/schema/properties_directory/structural/inchi_key.json +0 -18
- package/schema/properties_directory/structural/lattice/type_enum.json +0 -23
- package/schema/properties_directory/structural/lattice/type_extended_enum.json +0 -33
- package/schema/properties_directory/structural/lattice/units/angle_enum.json +0 -10
- package/schema/properties_directory/structural/lattice/units/length_enum.json +0 -10
- package/schema/properties_directory/structural/lattice/units.json +0 -18
- package/schema/properties_directory/structural/lattice/vectors/units_enum.json +0 -10
- package/schema/properties_directory/structural/lattice/vectors.json +0 -33
- package/schema/properties_directory/structural/lattice.json +0 -49
- package/schema/properties_directory/structural/magnetic_moments.json +0 -25
- package/schema/properties_directory/structural/molecular_pattern.json +0 -19
- package/schema/properties_directory/structural/p-norm.json +0 -23
- package/schema/properties_directory/structural/patterns/functional_group.json +0 -37
- package/schema/properties_directory/structural/patterns/ring.json +0 -36
- package/schema/properties_directory/structural/patterns/special_bond.json +0 -34
- package/schema/properties_directory/structural/symmetry.json +0 -37
- package/schema/properties_directory/structural/volume.json +0 -23
- package/schema/properties_directory/workflow/convergence/electronic.json +0 -34
- package/schema/properties_directory/workflow/convergence/ionic.json +0 -67
- package/schema/properties_directory/workflow/convergence/kpoint.json +0 -48
- package/schema/property/holder.json +0 -208
- package/schema/property/meta_holder.json +0 -42
- package/schema/property/proto_holder.json +0 -51
- package/schema/property/source.json +0 -29
- package/schema/software/application/build_config.json +0 -39
- package/schema/software/application.json +0 -14
- package/schema/software/application_properties.json +0 -68
- package/schema/software/application_with_build_config.json +0 -18
- package/schema/software/executable.json +0 -17
- package/schema/software/executable_properties.json +0 -24
- package/schema/software/flavor.json +0 -17
- package/schema/software/flavor_properties.json +0 -33
- package/schema/software/template.json +0 -14
- package/schema/software/template_properties.json +0 -44
- package/schema/software_directory/modeling/deepmd.json +0 -35
- package/schema/software_directory/modeling/espresso/arguments.json +0 -44
- package/schema/software_directory/modeling/espresso.json +0 -34
- package/schema/software_directory/modeling/lammps.json +0 -40
- package/schema/software_directory/modeling/nwchem.json +0 -34
- package/schema/software_directory/modeling/unit/execution.json +0 -14
- package/schema/software_directory/modeling/vasp.json +0 -40
- package/schema/software_directory/scripting/jupyter-lab.json +0 -38
- package/schema/software_directory/scripting/python.json +0 -52
- package/schema/software_directory/scripting/shell.json +0 -52
- package/schema/software_directory/scripting/unit/execution.json +0 -14
- package/schema/system/_material.json +0 -20
- package/schema/system/_parent_job.json +0 -20
- package/schema/system/_project.json +0 -20
- package/schema/system/bankable.json +0 -15
- package/schema/system/consistency_check.json +0 -35
- package/schema/system/creator.json +0 -23
- package/schema/system/creator_account.json +0 -14
- package/schema/system/database_source.json +0 -45
- package/schema/system/defaultable.json +0 -13
- package/schema/system/description.json +0 -15
- package/schema/system/entity_reference.json +0 -21
- package/schema/system/file_source.json +0 -30
- package/schema/system/has_consistency_check.json +0 -16
- package/schema/system/hashed.json +0 -15
- package/schema/system/history.json +0 -26
- package/schema/system/iframe_message.json +0 -44
- package/schema/system/in_set.json +0 -32
- package/schema/system/is_multi_material.json +0 -11
- package/schema/system/is_outdated.json +0 -11
- package/schema/system/job_extended.json +0 -40
- package/schema/system/message.json +0 -68
- package/schema/system/metadata.json +0 -11
- package/schema/system/name.json +0 -15
- package/schema/system/owner.json +0 -23
- package/schema/system/path.json +0 -11
- package/schema/system/path_entity.json +0 -13
- package/schema/system/runtime_item.json +0 -17
- package/schema/system/runtime_items.json +0 -42
- package/schema/system/schema_version.json +0 -13
- package/schema/system/scope.json +0 -11
- package/schema/system/set.json +0 -17
- package/schema/system/sharing.json +0 -11
- package/schema/system/soft_removable.json +0 -16
- package/schema/system/status.json +0 -16
- package/schema/system/status_track.json +0 -29
- package/schema/system/tags.json +0 -15
- package/schema/system/timestampable.json +0 -24
- package/schema/system/use_values.json +0 -11
- package/schema/workflow/base.json +0 -60
- package/schema/workflow/base_flow.json +0 -32
- package/schema/workflow/scope.json +0 -20
- package/schema/workflow/subworkflow/convergence/enum_options.json +0 -18
- package/schema/workflow/subworkflow/mixin.json +0 -48
- package/schema/workflow/subworkflow/unit.json +0 -32
- package/schema/workflow/subworkflow.json +0 -14
- package/schema/workflow/unit/assertion.json +0 -14
- package/schema/workflow/unit/assignment.json +0 -17
- package/schema/workflow/unit/base.json +0 -23
- package/schema/workflow/unit/condition.json +0 -14
- package/schema/workflow/unit/context/_base.json +0 -20
- package/schema/workflow/unit/context/_extra_data_material_hash.json +0 -12
- package/schema/workflow/unit/context/item/boundaryConditions.json +0 -27
- package/schema/workflow/unit/context/item/collinearMagnetization.json +0 -27
- package/schema/workflow/unit/context/item/cutoffs.json +0 -20
- package/schema/workflow/unit/context/item/dynamics.json +0 -20
- package/schema/workflow/unit/context/item/grid.json +0 -31
- package/schema/workflow/unit/context/item/hubbard_j.json +0 -20
- package/schema/workflow/unit/context/item/hubbard_legacy.json +0 -20
- package/schema/workflow/unit/context/item/hubbard_u.json +0 -27
- package/schema/workflow/unit/context/item/hubbard_v.json +0 -20
- package/schema/workflow/unit/context/item/input.json +0 -47
- package/schema/workflow/unit/context/item/mlSettings.json +0 -20
- package/schema/workflow/unit/context/item/mlTrainTestSplit.json +0 -20
- package/schema/workflow/unit/context/item/neb.json +0 -20
- package/schema/workflow/unit/context/item/nonCollinearMagnetization.json +0 -27
- package/schema/workflow/unit/context/item/path.json +0 -33
- package/schema/workflow/unit/context/item.json +0 -55
- package/schema/workflow/unit/error.json +0 -14
- package/schema/workflow/unit/execution.json +0 -17
- package/schema/workflow/unit/input/_input.json +0 -22
- package/schema/workflow/unit/input/_inputItem.json +0 -24
- package/schema/workflow/unit/input/_inputItemId.json +0 -21
- package/schema/workflow/unit/input/_inputItemScope.json +0 -20
- package/schema/workflow/unit/input/_map_input/values.json +0 -11
- package/schema/workflow/unit/input/_map_input.json +0 -36
- package/schema/workflow/unit/io/api.json +0 -29
- package/schema/workflow/unit/io/db_collection.json +0 -24
- package/schema/workflow/unit/io/db_ids.json +0 -22
- package/schema/workflow/unit/io/object_storage.json +0 -28
- package/schema/workflow/unit/io.json +0 -14
- package/schema/workflow/unit/map.json +0 -14
- package/schema/workflow/unit/mixins/assertion.json +0 -23
- package/schema/workflow/unit/mixins/assignment.json +0 -42
- package/schema/workflow/unit/mixins/base.json +0 -41
- package/schema/workflow/unit/mixins/condition.json +0 -46
- package/schema/workflow/unit/mixins/error.json +0 -18
- package/schema/workflow/unit/mixins/execution.json +0 -50
- package/schema/workflow/unit/mixins/io.json +0 -46
- package/schema/workflow/unit/mixins/map.json +0 -61
- package/schema/workflow/unit/mixins/processing.json +0 -28
- package/schema/workflow/unit/mixins/reduce.json +0 -44
- package/schema/workflow/unit/mixins/subworkflow.json +0 -12
- package/schema/workflow/unit/reduce.json +0 -14
- package/schema/workflow/unit/runtime/_runtime_item_full_object.json +0 -15
- package/schema/workflow/unit/runtime/_runtime_item_name_object.json +0 -16
- package/schema/workflow/unit/runtime/_runtime_item_string.json +0 -7
- package/schema/workflow/unit/runtime/runtime_item.json +0 -13
- package/schema/workflow/unit/runtime/runtime_items.json +0 -36
- package/schema/workflow/unit/subworkflow.json +0 -14
- package/schema/workflow/unit.json +0 -26
- package/schema/workflow.json +0 -39
- package/set_schema_ids.ts +0 -3
- package/src/__init__.py +0 -0
- package/src/html/app.js +0 -350
- package/src/html/index.html +0 -56
- package/src/html/style.css +0 -265
- package/src/js/esse/JSONSchemasGenerator.ts +0 -105
- package/src/js/esse/JSONSchemasInterface.ts +0 -99
- package/src/js/esse/JSONSchemasInterfaceServer.ts +0 -49
- package/src/js/esse/schemaUtils.ts +0 -28
- package/src/js/esse/server/utils.ts +0 -82
- package/src/js/esse/settings.ts +0 -8
- package/src/js/esse/types.ts +0 -3
- package/src/js/esse/utils.ts +0 -63
- package/src/js/json_include/index.ts +0 -76
- package/src/js/json_include/settings.ts +0 -3
- package/src/js/scripts/compileTs.ts +0 -85
- package/src/js/scripts/createEnumsFromYaml.ts +0 -29
- package/src/js/scripts/setSchemaIds.ts +0 -29
- package/src/js/utils/ajv.ts +0 -156
- package/src/js/utils/ajvKeywords/jsonSchemaToTypescriptKeywords.ts +0 -22
- package/src/js/utils/common.ts +0 -15
- package/src/js/utils/filesystem.ts +0 -34
- package/src/js/utils/removeEmptyAndNullProperties.ts +0 -32
- package/tsconfig-transpile.json +0 -3
- package/tsconfig.json +0 -3
package/package.json
CHANGED
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{
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"name": "@mat3ra/esse",
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"version": "2026.8.
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"version": "2026.8.18-1",
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"description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
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"scripts": {
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"transpile": "tsc -p tsconfig-transpile.json",
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"lint:fix": "eslint --fix --cache src/js && prettier --write src/js",
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"prettier": "prettier --check src/js",
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"prepare": "husky install || exit 0",
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"set-schema-ids": "ts-node set_schema_ids.ts"
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"set-schema-ids": "ts-node set_schema_ids.ts",
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"prepublishOnly": "npm run transpile-and-build-assets"
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],
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---
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description: Resolve ESSE merge conflicts by merging source schemas and regenerating derived artifacts
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globs: "{schema,example,manifest,dist/js,src/py}/**/*"
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alwaysApply: false
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---
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# ESSE generated merge conflicts
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Treat `schema/**`, `example/**`, and `manifest/**` as sources of truth. These outputs are generated:
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When merging:
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1. Merge source schemas, examples, and manifests first, preserving intentional changes from both branches.
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2. Do not hand-merge generated Python enum suffixes such as `Name631`, `Units284`, or `Value137`; their numbering is unstable and regeneration determines it.
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3. Resolve generated files temporarily if Git requires it, then regenerate all derived artifacts from the merged sources:
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```bash
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```
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The Python hook only runs when a staged path contains `schema`, so stage the resolved source schema changes before invoking it. Its canonical command and pinned generator options live in `.pre-commit-config.yaml`.
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After generation, stage the generated outputs and verify:
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```bash
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git diff --name-only --diff-filter=U
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rg -n '^(<<<<<<<|=======|>>>>>>>)' .
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git diff --check
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```
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Do not blindly choose `ours` or `theirs` for generated files when source schemas differ. A side may contain real additions (for example, a new property) while the other contains unrelated schema fixes; the regenerated result must include both.
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repos:
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- repo: https://github.com/mat3ra/pre-commit-hooks
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rev: 2023.6.13
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hooks:
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- id: ruff
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exclude: ^src/py/mat3ra/esse/data|^src/py/mat3ra/esse/models|^dist*
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exclude: ^src/py/mat3ra/esse/data|^src/py/mat3ra/esse/models|^dist*
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hooks:
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# Note: only python 3.8.12 is tested for the model generation
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- id: generate-python-modules
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name: Regenerate data modules classes from static assets
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# yamllint disable rule:line-length
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entry: |
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bash -c 'if [ ! "$(git diff --cached --name-only | grep schema)" ]; then echo "Skipping model generation because schemas were not changed."; exit 0; fi && \
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datamodel-codegen \
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--input ./dist/js/schema/ \
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--input-file-type jsonschema \
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--output ./dist/py \
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--output-model-type pydantic_v2.BaseModel \
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--use-field-description \
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--use-double-quotes \
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--enable-version-header \
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--use-title-as-name \
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--class-name ESSE \
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--disable-timestamp \
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--use-default \
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--remove-special-field-name-prefix'
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pass_filenames: false
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"""
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This script builds the schemas and examples modules.
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The schemas module contains all the schemas in the SCHEMAS_DIR.
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The examples module contains all the examples in the EXAMPLES_DIR.
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The script is aware of the include and reference statements and is using the json_include library to resolve them.
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The script creates the python modules containing the schemas and examples and avoids
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having the dependency on the filesystem during the calls to the ESSE class.
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Usage (NOTE: "-e" in pip install is required for the file references to be resolved):
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virtualenv .venv
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source .venv/bin/activate
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pip install -e ."[tests]"
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python build_schemas.py
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After that, check for the files `src/py/mat3ra/esse/data/schemas.py` and `src/py/mat3ra/esse/data/examples.py`.
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"""
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import os
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import json
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import yaml
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from pathlib import Path
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from mat3ra.esse.utils import parse_include_reference_statements_by_dir
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TOP_DIR = os.path.dirname(__file__)
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SCHEMAS = parse_include_reference_statements_by_dir(TOP_DIR)
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# Wrap examples into {"data": example, "path": schema_id} format to relate them to schemas.
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EXAMPLES = parse_include_reference_statements_by_dir(TOP_DIR, True)
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with open(os.path.join(TOP_DIR, "manifest/properties.yaml")) as f:
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PROPERTIES_MANIFEST = yaml.load(f.read(), Loader=yaml.FullLoader)
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RESULTS = [k for k, v in PROPERTIES_MANIFEST.items() if v.get("isResult")]
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with open("src/py/mat3ra/esse/data/schemas.py", "w") as f:
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f.write("import json\n" + f"SCHEMAS = json.loads(json.dumps({SCHEMAS}))")
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with open("src/py/mat3ra/esse/data/examples.py", "w") as f:
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with open("src/py/mat3ra/esse/data/properties.py", "w") as f:
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content = (
|
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"import json\n"
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+ f"PROPERTIES_MANIFEST = json.loads(json.dumps({PROPERTIES_MANIFEST}))\n"
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+ f"RESULTS = json.loads(json.dumps({RESULTS}))\n"
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)
|
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f.write(content)
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|
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exit(0)
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-
|
|
48
|
-
for schema in SCHEMAS:
|
|
49
|
-
id_as_path = schema["$id"].replace("-", "_")
|
|
50
|
-
full_path = os.path.join(TOP_DIR, "docs/py/schema", id_as_path + ".json")
|
|
51
|
-
Path(full_path).parent.mkdir(parents=True, exist_ok=True)
|
|
52
|
-
with open(full_path, "w") as f:
|
|
53
|
-
f.write(json.dumps(schema, sort_keys=True, indent=4, separators=(",", ": ")))
|
|
54
|
-
|
|
55
|
-
for example in EXAMPLES:
|
|
56
|
-
id_as_path = example["path"].replace("-", "_")
|
|
57
|
-
full_path = os.path.join(TOP_DIR, "docs/py/example", id_as_path + ".json")
|
|
58
|
-
Path(full_path).parent.mkdir(parents=True, exist_ok=True)
|
|
59
|
-
with open(full_path, "w") as f:
|
|
60
|
-
f.write(json.dumps(example, sort_keys=True, indent=4, separators=(",", ": ")))
|
package/build_schemas.ts
DELETED
|
@@ -1,48 +0,0 @@
|
|
|
1
|
-
/**
|
|
2
|
-
* build_schemas uses node API to read all schemas from the FS
|
|
3
|
-
* at build time and writes them out to a single schemas.js file for
|
|
4
|
-
* downstream consumption to avoid FS calls in the browser.
|
|
5
|
-
*/
|
|
6
|
-
import * as fs from "fs";
|
|
7
|
-
|
|
8
|
-
import JSONSchemasGenerator from "./src/js/esse/JSONSchemasGenerator";
|
|
9
|
-
|
|
10
|
-
// JS Modules
|
|
11
|
-
|
|
12
|
-
const generator = new JSONSchemasGenerator();
|
|
13
|
-
const { schemas, wrappedExamples, propertiesManifest, results } = generator;
|
|
14
|
-
|
|
15
|
-
if (process.env.BUILD_PYTHON_MODULES === "true") {
|
|
16
|
-
// PY Modules
|
|
17
|
-
fs.writeFileSync(
|
|
18
|
-
"./src/py/mat3ra/esse/data/examples.py",
|
|
19
|
-
["import json", `EXAMPLES = json.loads(r'''${JSON.stringify(wrappedExamples)}''')`].join(
|
|
20
|
-
"\n",
|
|
21
|
-
),
|
|
22
|
-
"utf8",
|
|
23
|
-
);
|
|
24
|
-
fs.writeFileSync(
|
|
25
|
-
"./src/py/mat3ra/esse/data/schemas.py",
|
|
26
|
-
["import json", `SCHEMAS = json.loads(r'''${JSON.stringify(schemas)}''')`].join("\n"),
|
|
27
|
-
"utf8",
|
|
28
|
-
);
|
|
29
|
-
fs.writeFileSync(
|
|
30
|
-
"./src/py/mat3ra/esse/data/properties.py",
|
|
31
|
-
[
|
|
32
|
-
"import json",
|
|
33
|
-
`PROPERTIES_MANIFEST = json.loads(r'''${JSON.stringify(propertiesManifest)}''')`,
|
|
34
|
-
`RESULTS = json.loads(r'''${JSON.stringify(results)}''')`,
|
|
35
|
-
].join("\n"),
|
|
36
|
-
"utf8",
|
|
37
|
-
);
|
|
38
|
-
}
|
|
39
|
-
|
|
40
|
-
if (process.env.BUILD_ASSETS !== "true") {
|
|
41
|
-
process.exit(0);
|
|
42
|
-
}
|
|
43
|
-
|
|
44
|
-
const subfolder = process.env.BUILD_PATH || "./docs/js/";
|
|
45
|
-
const skipMergeAllOff = process.env.SKIP_MERGE_ALLOF === "true";
|
|
46
|
-
|
|
47
|
-
generator.writeResolvedSchemas(subfolder, skipMergeAllOff);
|
|
48
|
-
generator.writeResolvedExamples(subfolder);
|
package/compile_ts.ts
DELETED
|
Binary file
|
|
Binary file
|
package/docs/README.md
DELETED