@mat3ra/esse 2026.8.13-0 → 2026.8.18-0

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.
Files changed (889) hide show
  1. package/package.json +4 -1
  2. package/.babelrc +0 -10
  3. package/.cursor/rules/resolve-generated-merge-conflicts.mdc +0 -36
  4. package/.eslintrc.json +0 -5
  5. package/.mocharc.json +0 -5
  6. package/.pre-commit-config.yaml +0 -32
  7. package/.prettierrc +0 -7
  8. package/build_schemas.py +0 -60
  9. package/build_schemas.ts +0 -48
  10. package/compile_ts.ts +0 -3
  11. package/dist/js/esse/JSONSchemasGenerator.d.ts +0 -21
  12. package/dist/js/esse/JSONSchemasGenerator.js +0 -72
  13. package/dist/js/esse/JSONSchemasInterface.d.ts +0 -48
  14. package/dist/js/esse/JSONSchemasInterface.js +0 -80
  15. package/dist/js/esse/JSONSchemasInterfaceServer.d.ts +0 -9
  16. package/dist/js/esse/JSONSchemasInterfaceServer.js +0 -45
  17. package/dist/js/esse/schemaUtils.d.ts +0 -4
  18. package/dist/js/esse/schemaUtils.js +0 -16
  19. package/dist/js/esse/server/utils.d.ts +0 -12
  20. package/dist/js/esse/server/utils.js +0 -67
  21. package/dist/js/esse/settings.d.ts +0 -3
  22. package/dist/js/esse/settings.js +0 -10
  23. package/dist/js/esse/types.d.ts +0 -3
  24. package/dist/js/esse/types.js +0 -2
  25. package/dist/js/esse/utils.d.ts +0 -5
  26. package/dist/js/esse/utils.js +0 -51
  27. package/dist/js/json_include/index.d.ts +0 -22
  28. package/dist/js/json_include/index.js +0 -75
  29. package/dist/js/json_include/settings.d.ts +0 -3
  30. package/dist/js/json_include/settings.js +0 -6
  31. package/dist/js/scripts/compileTs.d.ts +0 -1
  32. package/dist/js/scripts/compileTs.js +0 -80
  33. package/dist/js/scripts/createEnumsFromYaml.d.ts +0 -1
  34. package/dist/js/scripts/createEnumsFromYaml.js +0 -28
  35. package/dist/js/scripts/setSchemaIds.d.ts +0 -5
  36. package/dist/js/scripts/setSchemaIds.js +0 -30
  37. package/dist/js/types.d.ts +0 -80178
  38. package/dist/js/types.js +0 -91
  39. package/dist/js/utils/ajv.d.ts +0 -34
  40. package/dist/js/utils/ajv.js +0 -125
  41. package/dist/js/utils/ajvKeywords/jsonSchemaToTypescriptKeywords.d.ts +0 -7
  42. package/dist/js/utils/ajvKeywords/jsonSchemaToTypescriptKeywords.js +0 -21
  43. package/dist/js/utils/common.d.ts +0 -6
  44. package/dist/js/utils/common.js +0 -14
  45. package/dist/js/utils/filesystem.d.ts +0 -2
  46. package/dist/js/utils/filesystem.js +0 -37
  47. package/dist/js/utils/removeEmptyAndNullProperties.d.ts +0 -9
  48. package/dist/js/utils/removeEmptyAndNullProperties.js +0 -29
  49. package/dist/mat3ra_esse-2026.6.30.post0-py3-none-any.whl +0 -0
  50. package/dist/mat3ra_esse-2026.6.30.post0.tar.gz +0 -0
  51. package/docs/README.md +0 -3
  52. package/example/apse/db/materials_project/2025.9.25/summary.json +0 -1172
  53. package/example/apse/db/materials_project/legacy/material.json +0 -234
  54. package/example/apse/db/nist_jarvis/2024.3.13/db_entry.json +0 -91
  55. package/example/apse/file/applications/espresso/7.2/pw.x.json +0 -94
  56. package/example/apse/materials/builders/slab/pymatgen/parameters.json +0 -6
  57. package/example/core/abstract/2d_data.json +0 -19
  58. package/example/core/abstract/2d_plot.json +0 -26
  59. package/example/core/abstract/3d_grid.json +0 -12
  60. package/example/core/abstract/coordinate_3d.json +0 -5
  61. package/example/core/abstract/matrix_3x3.json +0 -17
  62. package/example/core/abstract/vector_2d.json +0 -4
  63. package/example/core/abstract/vector_3d.json +0 -5
  64. package/example/core/abstract/vector_boolean_3d.json +0 -5
  65. package/example/core/primitive/1d_data_series.json +0 -12
  66. package/example/core/primitive/array_of_3_booleans.json +0 -5
  67. package/example/core/primitive/array_of_3_numbers.json +0 -5
  68. package/example/core/primitive/array_of_ids.json +0 -8
  69. package/example/core/primitive/axis.json +0 -4
  70. package/example/core/primitive/scalar.json +0 -3
  71. package/example/core/primitive/string.json +0 -3
  72. package/example/core/reference/experiment/condition.json +0 -12
  73. package/example/core/reference/experiment/location.json +0 -4
  74. package/example/core/reference/experiment.json +0 -22
  75. package/example/core/reference/literature/name.json +0 -5
  76. package/example/core/reference/literature/pages.json +0 -4
  77. package/example/core/reference/literature.json +0 -8
  78. package/example/core/reference/modeling/exabyte.json +0 -7
  79. package/example/core/reference/modeling.json +0 -3
  80. package/example/core/reference.json +0 -3
  81. package/example/core/reusable/atomic_vectors.json +0 -18
  82. package/example/core/reusable/band_gap.json +0 -16
  83. package/example/core/reusable/coordinate_conditions/box.json +0 -13
  84. package/example/core/reusable/coordinate_conditions/cylinder.json +0 -6
  85. package/example/core/reusable/coordinate_conditions/plane.json +0 -9
  86. package/example/core/reusable/coordinate_conditions/sphere.json +0 -4
  87. package/example/core/reusable/coordinate_conditions/triangular_prism.json +0 -11
  88. package/example/core/reusable/energy.json +0 -5
  89. package/example/core/reusable/file_metadata.json +0 -5
  90. package/example/core/reusable/formation_energy_contribution.json +0 -9
  91. package/example/core/reusable/object_storage_container_data.json +0 -8
  92. package/example/element.json +0 -14
  93. package/example/job/compute.json +0 -26
  94. package/example/job.json +0 -26
  95. package/example/material.json +0 -100
  96. package/example/materials_category/compound_pristine_structures/two-dimensional/interface/configuration.json +0 -18
  97. package/example/materials_category/defective_structures/one-dimensional/grain_boundary_linear/configuration.json +0 -16
  98. package/example/materials_category/defective_structures/two-dimensional/adatom/configuration.json +0 -24
  99. package/example/materials_category/defective_structures/two-dimensional/grain_boundary_planar/configuration.json +0 -18
  100. package/example/materials_category/defective_structures/two-dimensional/island/configuration.json +0 -37
  101. package/example/materials_category/defective_structures/two-dimensional/terrace/configuration.json +0 -42
  102. package/example/materials_category/defective_structures/zero-dimensional/point_defect/base_configuration.json +0 -19
  103. package/example/materials_category/defective_structures/zero-dimensional/point_defect/interstitial.json +0 -21
  104. package/example/materials_category/defective_structures/zero-dimensional/point_defect/substitutional.json +0 -21
  105. package/example/materials_category/defective_structures/zero-dimensional/point_defect/vacancy.json +0 -11
  106. package/example/materials_category/pristine_structures/two-dimensional/nanoribbon.json +0 -42
  107. package/example/materials_category/pristine_structures/two-dimensional/nanotape.json +0 -30
  108. package/example/materials_category/pristine_structures/two-dimensional/slab.json +0 -28
  109. package/example/materials_category/pristine_structures/two-dimensional/slab_strained_supercell.json +0 -55
  110. package/example/materials_category/processed_structures/two-dimensional/passivation/configuration.json +0 -45
  111. package/example/materials_category_components/entities/auxiliary/one-dimensional/miller_indices_2d.json +0 -2
  112. package/example/materials_category_components/entities/auxiliary/three-dimensional/supercell_matrix_3d.json +0 -5
  113. package/example/materials_category_components/entities/auxiliary/two-dimensional/miller_indices.json +0 -1
  114. package/example/materials_category_components/entities/auxiliary/two-dimensional/supercell_matrix_2d.json +0 -4
  115. package/example/materials_category_components/entities/auxiliary/two-dimensional/termination.json +0 -4
  116. package/example/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +0 -8
  117. package/example/materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json +0 -11
  118. package/example/materials_category_components/entities/core/three-dimensional/crystal.json +0 -3
  119. package/example/materials_category_components/entities/core/three-dimensional/void.json +0 -8
  120. package/example/materials_category_components/entities/core/two-dimensional/vacuum.json +0 -7
  121. package/example/materials_category_components/entities/core/zero-dimensional/atom.json +0 -3
  122. package/example/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines.json +0 -8
  123. package/example/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines_unique_repeated.json +0 -18
  124. package/example/materials_category_components/entities/reusable/three-dimensional/repetitions.json +0 -3
  125. package/example/materials_category_components/entities/reusable/two-dimensional/slab_stack_configuration.json +0 -22
  126. package/example/materials_category_components/operations/core/combinations/merge.json +0 -11
  127. package/example/materials_category_components/operations/core/combinations/stack.json +0 -21
  128. package/example/materials_category_components/operations/core/modifications/perturb.json +0 -6
  129. package/example/materials_category_components/operations/core/modifications/repeat.json +0 -13
  130. package/example/materials_category_components/operations/core/modifications/strain.json +0 -7
  131. package/example/method/categorized_method.json +0 -47
  132. package/example/method/method_parameters.json +0 -3
  133. package/example/method.json +0 -7
  134. package/example/methods_directory/legacy/localorbital.json +0 -4
  135. package/example/methods_directory/legacy/pseudopotential.json +0 -4
  136. package/example/methods_directory/legacy/regression.json +0 -61
  137. package/example/methods_directory/legacy/unknown.json +0 -4
  138. package/example/methods_directory/mathematical/cg.json +0 -10
  139. package/example/methods_directory/mathematical/regression.json +0 -65
  140. package/example/methods_directory/physical/ao/dunning.json +0 -13
  141. package/example/methods_directory/physical/psp/file.json +0 -68
  142. package/example/methods_directory/physical/psp.json +0 -16
  143. package/example/methods_directory/physical/pw.json +0 -9
  144. package/example/methods_directory/physical/smearing.json +0 -10
  145. package/example/methods_directory/physical/tetrahedron.json +0 -10
  146. package/example/model/categorized_model.json +0 -33
  147. package/example/model/model_parameters.json +0 -7
  148. package/example/model.json +0 -8
  149. package/example/models_category/pb/qm/abin/gw.json +0 -7
  150. package/example/models_category/pb/qm/dft/ksdft.json +0 -6
  151. package/example/models_category/pb/qm/semp.json +0 -5
  152. package/example/models_directory/gga.json +0 -15
  153. package/example/models_directory/gw.json +0 -15
  154. package/example/models_directory/hybrid.json +0 -15
  155. package/example/models_directory/lda.json +0 -15
  156. package/example/models_directory/legacy/dft.json +0 -8
  157. package/example/models_directory/legacy/ml.json +0 -7
  158. package/example/models_directory/legacy/unknown.json +0 -7
  159. package/example/models_directory/re.json +0 -10
  160. package/example/project.json +0 -21
  161. package/example/properties_directory/electronic_configuration.json +0 -4
  162. package/example/properties_directory/elemental/atomic_radius.json +0 -4
  163. package/example/properties_directory/elemental/electronegativity.json +0 -4
  164. package/example/properties_directory/elemental/ionization_potential.json +0 -5
  165. package/example/properties_directory/non-scalar/band_gaps.json +0 -25
  166. package/example/properties_directory/non-scalar/band_structure.json +0 -47
  167. package/example/properties_directory/non-scalar/charge_density_profile.json +0 -22
  168. package/example/properties_directory/non-scalar/density_of_states.json +0 -55
  169. package/example/properties_directory/non-scalar/dielectric_tensor.json +0 -133
  170. package/example/properties_directory/non-scalar/file_content.json +0 -8
  171. package/example/properties_directory/non-scalar/formation_energy_contributions.json +0 -32
  172. package/example/properties_directory/non-scalar/hubbard_u.json +0 -24
  173. package/example/properties_directory/non-scalar/hubbard_v.json +0 -22
  174. package/example/properties_directory/non-scalar/hubbard_v_nn.json +0 -24
  175. package/example/properties_directory/non-scalar/phonon_dispersions.json +0 -41
  176. package/example/properties_directory/non-scalar/phonon_dos.json +0 -37
  177. package/example/properties_directory/non-scalar/potential_profile.json +0 -32
  178. package/example/properties_directory/non-scalar/reaction_energy_profile.json +0 -30
  179. package/example/properties_directory/non-scalar/stress_tensor.json +0 -21
  180. package/example/properties_directory/non-scalar/total_energy_contributions.json +0 -44
  181. package/example/properties_directory/non-scalar/vibrational_spectrum.json +0 -25
  182. package/example/properties_directory/non-scalar/wavefunction_amplitude.json +0 -41
  183. package/example/properties_directory/scalar/defect_formation_energy.json +0 -5
  184. package/example/properties_directory/scalar/electron_affinity.json +0 -5
  185. package/example/properties_directory/scalar/fermi_energy.json +0 -5
  186. package/example/properties_directory/scalar/formation_energy.json +0 -5
  187. package/example/properties_directory/scalar/interfacial_energy.json +0 -5
  188. package/example/properties_directory/scalar/ionization_potential.json +0 -5
  189. package/example/properties_directory/scalar/pressure.json +0 -5
  190. package/example/properties_directory/scalar/reaction_energy_barrier.json +0 -5
  191. package/example/properties_directory/scalar/surface_energy.json +0 -5
  192. package/example/properties_directory/scalar/thermal_correction_to_energy.json +0 -5
  193. package/example/properties_directory/scalar/thermal_correction_to_enthalpy.json +0 -5
  194. package/example/properties_directory/scalar/total_energy.json +0 -5
  195. package/example/properties_directory/scalar/total_force.json +0 -5
  196. package/example/properties_directory/scalar/valence_band_offset.json +0 -5
  197. package/example/properties_directory/scalar/zero_point_energy.json +0 -5
  198. package/example/properties_directory/structural/atomic_forces.json +0 -22
  199. package/example/properties_directory/structural/basis/atomic_constraints_property.json +0 -21
  200. package/example/properties_directory/structural/basis/atomic_coordinate.json +0 -8
  201. package/example/properties_directory/structural/basis/atomic_coordinates.json +0 -18
  202. package/example/properties_directory/structural/basis/atomic_element.json +0 -4
  203. package/example/properties_directory/structural/basis/atomic_elements.json +0 -10
  204. package/example/properties_directory/structural/basis/atomic_label.json +0 -4
  205. package/example/properties_directory/structural/basis/atomic_labels.json +0 -10
  206. package/example/properties_directory/structural/basis/bonds.json +0 -24
  207. package/example/properties_directory/structural/basis.json +0 -19
  208. package/example/properties_directory/structural/density.json +0 -5
  209. package/example/properties_directory/structural/elemental_ratio.json +0 -5
  210. package/example/properties_directory/structural/inchi.json +0 -4
  211. package/example/properties_directory/structural/inchi_key.json +0 -4
  212. package/example/properties_directory/structural/lattice/vectors.json +0 -19
  213. package/example/properties_directory/structural/lattice.json +0 -17
  214. package/example/properties_directory/structural/magnetic_moments.json +0 -22
  215. package/example/properties_directory/structural/molecular_pattern.json +0 -71
  216. package/example/properties_directory/structural/p-norm.json +0 -5
  217. package/example/properties_directory/structural/symmetry.json +0 -9
  218. package/example/properties_directory/structural/volume.json +0 -5
  219. package/example/properties_directory/workflow/convergence/electronic.json +0 -16
  220. package/example/properties_directory/workflow/convergence/ionic.json +0 -21
  221. package/example/properties_directory/workflow/convergence/kpoint.json +0 -22
  222. package/example/property/holder.json +0 -30
  223. package/example/software/application.json +0 -9
  224. package/example/software/executable.json +0 -19
  225. package/example/software/flavor.json +0 -16
  226. package/example/software/template.json +0 -12
  227. package/example/software_directory/modeling/espresso/arguments.json +0 -5
  228. package/example/software_directory/modeling/espresso.json +0 -7
  229. package/example/software_directory/modeling/nwchem.json +0 -8
  230. package/example/software_directory/modeling/unit/execution.json +0 -30
  231. package/example/software_directory/modeling/vasp.json +0 -7
  232. package/example/software_directory/scripting/jupyter-lab.json +0 -9
  233. package/example/software_directory/scripting/python.json +0 -9
  234. package/example/software_directory/scripting/shell.json +0 -9
  235. package/example/software_directory/scripting/unit/execution.json +0 -31
  236. package/example/system/_material.json +0 -5
  237. package/example/system/_parent_job.json +0 -5
  238. package/example/system/_project.json +0 -5
  239. package/example/system/consistency_check.json +0 -6
  240. package/example/system/creator.json +0 -5
  241. package/example/system/entity_reference.json +0 -5
  242. package/example/system/file_source.json +0 -6
  243. package/example/system/iframe_message.json +0 -9
  244. package/example/system/message.json +0 -14
  245. package/example/system/owner.json +0 -5
  246. package/example/system/runtime_items.json +0 -14
  247. package/example/workflow/subworkflow.json +0 -18
  248. package/example/workflow/unit/assignment.json +0 -23
  249. package/example/workflow/unit/condition.json +0 -26
  250. package/example/workflow/unit/execution.json +0 -43
  251. package/example/workflow/unit/input/_inputItemScope.json +0 -4
  252. package/example/workflow/unit/io/api.json +0 -32
  253. package/example/workflow/unit/io/db_collection.json +0 -5
  254. package/example/workflow/unit/io/db_ids.json +0 -6
  255. package/example/workflow/unit/io/object_storage.json +0 -9
  256. package/example/workflow/unit/io.json +0 -21
  257. package/example/workflow/unit/map.json +0 -20
  258. package/example/workflow/unit/reduce.json +0 -20
  259. package/example/workflow/unit/runtime/runtime_items.json +0 -14
  260. package/example/workflow.json +0 -40
  261. package/manifest/dft_unit_functionals.yaml +0 -252
  262. package/manifest/functional_lookup_table.yaml +0 -637
  263. package/manifest/models.yaml +0 -290
  264. package/manifest/properties.yaml +0 -334
  265. package/npmignore +0 -5
  266. package/schema/apse/db/materials_project/2025.9.25/summary.json +0 -1265
  267. package/schema/apse/db/materials_project/legacy/material.json +0 -297
  268. package/schema/apse/db/nist_jarvis/2024.3.13/atoms.json +0 -54
  269. package/schema/apse/db/nist_jarvis/2024.3.13/db_entry.json +0 -17
  270. package/schema/apse/db/third_party_sources.json +0 -21
  271. package/schema/apse/file/applications/espresso/7.2/pw.x/atomic_positions.json +0 -66
  272. package/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json +0 -35
  273. package/schema/apse/file/applications/espresso/7.2/pw.x/cell.json +0 -89
  274. package/schema/apse/file/applications/espresso/7.2/pw.x/cell_parameters.json +0 -36
  275. package/schema/apse/file/applications/espresso/7.2/pw.x/control.json +0 -181
  276. package/schema/apse/file/applications/espresso/7.2/pw.x/electrons.json +0 -157
  277. package/schema/apse/file/applications/espresso/7.2/pw.x/hubbard.json +0 -219
  278. package/schema/apse/file/applications/espresso/7.2/pw.x/ions.json +0 -216
  279. package/schema/apse/file/applications/espresso/7.2/pw.x/k_points.json +0 -87
  280. package/schema/apse/file/applications/espresso/7.2/pw.x/system.json +0 -652
  281. package/schema/apse/file/applications/espresso/7.2/pw.x.json +0 -53
  282. package/schema/apse/materials/builders/slab/pymatgen/parameters.json +0 -33
  283. package/schema/compute/nodes/base.json +0 -57
  284. package/schema/compute/nodes/cluster.json +0 -29
  285. package/schema/compute/queue.json +0 -69
  286. package/schema/context_provider.json +0 -39
  287. package/schema/context_providers_directory/boundary_conditions_data_provider.json +0 -22
  288. package/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json +0 -69
  289. package/schema/context_providers_directory/by_application/qe_neb_context_provider.json +0 -50
  290. package/schema/context_providers_directory/by_application/qe_pwx_base_context_provider.json +0 -42
  291. package/schema/context_providers_directory/by_application/qe_pwx_context_provider.json +0 -35
  292. package/schema/context_providers_directory/by_application/vasp_context_provider.json +0 -29
  293. package/schema/context_providers_directory/by_application/vasp_neb_context_provider.json +0 -37
  294. package/schema/context_providers_directory/collinear_magnetization_context_provider.json +0 -49
  295. package/schema/context_providers_directory/enum.json +0 -62
  296. package/schema/context_providers_directory/hubbard_j_context_provider.json +0 -36
  297. package/schema/context_providers_directory/hubbard_legacy_context_provider.json +0 -26
  298. package/schema/context_providers_directory/hubbard_u_context_provider.json +0 -24
  299. package/schema/context_providers_directory/hubbard_v_context_provider.json +0 -41
  300. package/schema/context_providers_directory/ion_dynamics_context_provider.json +0 -25
  301. package/schema/context_providers_directory/ml_settings_context_provider.json +0 -20
  302. package/schema/context_providers_directory/ml_train_test_split_context_provider.json +0 -14
  303. package/schema/context_providers_directory/neb_data_provider.json +0 -12
  304. package/schema/context_providers_directory/non_collinear_magnetization_context_provider.json +0 -117
  305. package/schema/context_providers_directory/planewave_cutoffs_context_provider.json +0 -15
  306. package/schema/context_providers_directory/points_grid_data_provider.json +0 -63
  307. package/schema/context_providers_directory/points_path_data_provider.json +0 -23
  308. package/schema/context_providers_directory/points_path_data_provider_rendering.json +0 -32
  309. package/schema/core/abstract/2d_data.json +0 -32
  310. package/schema/core/abstract/2d_plot.json +0 -25
  311. package/schema/core/abstract/3d_grid.json +0 -18
  312. package/schema/core/abstract/coordinate_2d.json +0 -11
  313. package/schema/core/abstract/coordinate_3d.json +0 -10
  314. package/schema/core/abstract/matrix_3x3.json +0 -11
  315. package/schema/core/abstract/vector_2d.json +0 -10
  316. package/schema/core/abstract/vector_3d.json +0 -10
  317. package/schema/core/abstract/vector_boolean_3d.json +0 -10
  318. package/schema/core/primitive/1d_data_series.json +0 -13
  319. package/schema/core/primitive/array_of_2_numbers.json +0 -11
  320. package/schema/core/primitive/array_of_3_booleans.json +0 -11
  321. package/schema/core/primitive/array_of_3_integers.json +0 -11
  322. package/schema/core/primitive/array_of_3_numbers.json +0 -11
  323. package/schema/core/primitive/array_of_ids.json +0 -10
  324. package/schema/core/primitive/array_of_strings.json +0 -11
  325. package/schema/core/primitive/axis.json +0 -19
  326. package/schema/core/primitive/axis_3d_names_enum.json +0 -12
  327. package/schema/core/primitive/group_info.json +0 -16
  328. package/schema/core/primitive/integer_one_or_zero.json +0 -8
  329. package/schema/core/primitive/integer_positive_single_digit.json +0 -8
  330. package/schema/core/primitive/linked_list/base_node.json +0 -34
  331. package/schema/core/primitive/linked_list/named_node.json +0 -14
  332. package/schema/core/primitive/linked_list/named_node_in_group.json +0 -14
  333. package/schema/core/primitive/linked_list/node_with_type.json +0 -16
  334. package/schema/core/primitive/linked_list.json +0 -24
  335. package/schema/core/primitive/object_with_id.json +0 -17
  336. package/schema/core/primitive/object_with_id_and_value.json +0 -22
  337. package/schema/core/primitive/scalar.json +0 -14
  338. package/schema/core/primitive/slugified_entry.json +0 -21
  339. package/schema/core/primitive/slugified_entry_or_slug.json +0 -14
  340. package/schema/core/primitive/string.json +0 -14
  341. package/schema/core/reference/exabyte.json +0 -19
  342. package/schema/core/reference/experiment/condition.json +0 -31
  343. package/schema/core/reference/experiment/location.json +0 -20
  344. package/schema/core/reference/experiment.json +0 -59
  345. package/schema/core/reference/literature/name.json +0 -24
  346. package/schema/core/reference/literature/pages.json +0 -17
  347. package/schema/core/reference/literature.json +0 -83
  348. package/schema/core/reference/modeling/exabyte.json +0 -31
  349. package/schema/core/reference/modeling.json +0 -10
  350. package/schema/core/reference.json +0 -16
  351. package/schema/core/reusable/atomic_data/per_orbital.json +0 -22
  352. package/schema/core/reusable/atomic_data/per_orbital_pair.json +0 -39
  353. package/schema/core/reusable/atomic_data/value_number.json +0 -13
  354. package/schema/core/reusable/atomic_data/value_string.json +0 -13
  355. package/schema/core/reusable/atomic_data_per_orbital_numeric.json +0 -15
  356. package/schema/core/reusable/atomic_data_per_orbital_pair_numeric.json +0 -15
  357. package/schema/core/reusable/atomic_orbital.json +0 -32
  358. package/schema/core/reusable/atomic_scalars.json +0 -18
  359. package/schema/core/reusable/atomic_string.json +0 -15
  360. package/schema/core/reusable/atomic_vector.json +0 -15
  361. package/schema/core/reusable/atomic_vectors.json +0 -9
  362. package/schema/core/reusable/band_gap.json +0 -45
  363. package/schema/core/reusable/categories.json +0 -29
  364. package/schema/core/reusable/category_path.json +0 -7
  365. package/schema/core/reusable/coordinate_conditions/base.json +0 -15
  366. package/schema/core/reusable/coordinate_conditions/box.json +0 -26
  367. package/schema/core/reusable/coordinate_conditions/cylinder.json +0 -31
  368. package/schema/core/reusable/coordinate_conditions/enum.json +0 -13
  369. package/schema/core/reusable/coordinate_conditions/index.json +0 -23
  370. package/schema/core/reusable/coordinate_conditions/plane.json +0 -26
  371. package/schema/core/reusable/coordinate_conditions/sphere.json +0 -23
  372. package/schema/core/reusable/coordinate_conditions/triangular_prism.json +0 -38
  373. package/schema/core/reusable/dielectric_tensor_component.json +0 -29
  374. package/schema/core/reusable/energy.json +0 -30
  375. package/schema/core/reusable/energy_accuracy_levels.json +0 -23
  376. package/schema/core/reusable/file_metadata.json +0 -21
  377. package/schema/core/reusable/formation_energy_contribution.json +0 -53
  378. package/schema/core/reusable/frequency_function_matrix.json +0 -23
  379. package/schema/core/reusable/kpoint.json +0 -11
  380. package/schema/core/reusable/object_storage_container_data.json +0 -32
  381. package/schema/core/reusable/scalar_with_accuracy_levels.json +0 -25
  382. package/schema/definitions/chemical_elements.json +0 -144
  383. package/schema/definitions/constants.json +0 -52
  384. package/schema/definitions/material.json +0 -22
  385. package/schema/definitions/units.json +0 -140
  386. package/schema/element.json +0 -28
  387. package/schema/in_memory_entity/base.json +0 -25
  388. package/schema/in_memory_entity/defaultable.json +0 -13
  389. package/schema/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.json +0 -13
  390. package/schema/in_memory_entity/named.json +0 -13
  391. package/schema/in_memory_entity/named_defaultable.json +0 -16
  392. package/schema/in_memory_entity/named_defaultable_has_metadata.json +0 -19
  393. package/schema/in_memory_entity/named_defaultable_runtime_items.json +0 -19
  394. package/schema/job/base.json +0 -80
  395. package/schema/job/compute.json +0 -114
  396. package/schema/job/compute_property.json +0 -15
  397. package/schema/job.json +0 -20
  398. package/schema/material/consistency_check.json +0 -22
  399. package/schema/material/conventional.json +0 -11
  400. package/schema/material/material_properties.json +0 -61
  401. package/schema/material/metadata/boundary_conditions.json +0 -24
  402. package/schema/material/metadata/bulk_properties.json +0 -13
  403. package/schema/material/metadata/slab_properties.json +0 -41
  404. package/schema/material/metadata.json +0 -27
  405. package/schema/material.json +0 -18
  406. package/schema/material_enhanced.json +0 -18
  407. package/schema/material_enhanced_hashed.json +0 -14
  408. package/schema/material_hashed.json +0 -22
  409. package/schema/materials_category/compound_pristine_structures/two-dimensional/interface/configuration.json +0 -59
  410. package/schema/materials_category/defective_structures/one-dimensional/grain_boundary_linear/configuration.json +0 -34
  411. package/schema/materials_category/defective_structures/three-dimensional/solid_solution/configuration.json +0 -59
  412. package/schema/materials_category/defective_structures/two-dimensional/adatom/configuration.json +0 -26
  413. package/schema/materials_category/defective_structures/two-dimensional/grain_boundary_planar/configuration.json +0 -16
  414. package/schema/materials_category/defective_structures/two-dimensional/island/configuration.json +0 -48
  415. package/schema/materials_category/defective_structures/two-dimensional/terrace/configuration.json +0 -55
  416. package/schema/materials_category/defective_structures/zero-dimensional/point_defect/base_configuration.json +0 -30
  417. package/schema/materials_category/defective_structures/zero-dimensional/point_defect/interstitial.json +0 -23
  418. package/schema/materials_category/defective_structures/zero-dimensional/point_defect/substitutional.json +0 -23
  419. package/schema/materials_category/defective_structures/zero-dimensional/point_defect/vacancy.json +0 -23
  420. package/schema/materials_category/manifest.yaml +0 -92
  421. package/schema/materials_category/pristine_structures/three-dimensional/ideal_crystal.json +0 -11
  422. package/schema/materials_category/pristine_structures/two-dimensional/nanoribbon.json +0 -29
  423. package/schema/materials_category/pristine_structures/two-dimensional/nanotape.json +0 -29
  424. package/schema/materials_category/pristine_structures/two-dimensional/slab.json +0 -29
  425. package/schema/materials_category/pristine_structures/two-dimensional/slab_strained_supercell.json +0 -25
  426. package/schema/materials_category/processed_structures/two-dimensional/passivation/configuration.json +0 -45
  427. package/schema/materials_category_components/entities/auxiliary/one-dimensional/miller_indices_2d.json +0 -13
  428. package/schema/materials_category_components/entities/auxiliary/three-dimensional/supercell_matrix_3d.json +0 -29
  429. package/schema/materials_category_components/entities/auxiliary/two-dimensional/miller_indices.json +0 -16
  430. package/schema/materials_category_components/entities/auxiliary/two-dimensional/supercell_matrix_2d.json +0 -27
  431. package/schema/materials_category_components/entities/auxiliary/two-dimensional/termination.json +0 -33
  432. package/schema/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +0 -19
  433. package/schema/materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json +0 -30
  434. package/schema/materials_category_components/entities/auxiliary/zero-dimensional/void_region.json +0 -18
  435. package/schema/materials_category_components/entities/core/three-dimensional/crystal.json +0 -11
  436. package/schema/materials_category_components/entities/core/three-dimensional/void.json +0 -19
  437. package/schema/materials_category_components/entities/core/two-dimensional/vacuum.json +0 -27
  438. package/schema/materials_category_components/entities/core/zero-dimensional/atom.json +0 -15
  439. package/schema/materials_category_components/entities/core/zero-dimensional/vacancy.json +0 -20
  440. package/schema/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines.json +0 -20
  441. package/schema/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines_unique_repeated.json +0 -37
  442. package/schema/materials_category_components/entities/reusable/three-dimensional/crystal_lattice_base.json +0 -20
  443. package/schema/materials_category_components/entities/reusable/three-dimensional/repetitions.json +0 -18
  444. package/schema/materials_category_components/entities/reusable/three-dimensional/strained_non_uniform.json +0 -20
  445. package/schema/materials_category_components/entities/reusable/three-dimensional/strained_uniform.json +0 -20
  446. package/schema/materials_category_components/entities/reusable/three-dimensional/supercell.json +0 -20
  447. package/schema/materials_category_components/entities/reusable/two-dimensional/atomic_layers.json +0 -12
  448. package/schema/materials_category_components/entities/reusable/two-dimensional/atomic_layers_unique.json +0 -25
  449. package/schema/materials_category_components/entities/reusable/two-dimensional/atomic_layers_unique_repeated.json +0 -27
  450. package/schema/materials_category_components/entities/reusable/two-dimensional/crystal_lattice_planes.json +0 -20
  451. package/schema/materials_category_components/entities/reusable/two-dimensional/slab_stack_configuration.json +0 -32
  452. package/schema/materials_category_components/operations/core/combinations/enums.json +0 -12
  453. package/schema/materials_category_components/operations/core/combinations/merge.json +0 -19
  454. package/schema/materials_category_components/operations/core/combinations/stack.json +0 -35
  455. package/schema/materials_category_components/operations/core/modifications/perturb.json +0 -16
  456. package/schema/materials_category_components/operations/core/modifications/repeat.json +0 -10
  457. package/schema/materials_category_components/operations/core/modifications/strain.json +0 -10
  458. package/schema/method/categorized_method.json +0 -25
  459. package/schema/method/method_parameters.json +0 -20
  460. package/schema/method/unit_method.json +0 -28
  461. package/schema/method.json +0 -34
  462. package/schema/methods_category/mathematical/diff/enum_options.json +0 -8
  463. package/schema/methods_category/mathematical/diff/enum_options.yml +0 -3
  464. package/schema/methods_category/mathematical/diff/fd.json +0 -16
  465. package/schema/methods_category/mathematical/diff.json +0 -16
  466. package/schema/methods_category/mathematical/discr/enum_options.json +0 -8
  467. package/schema/methods_category/mathematical/discr/enum_options.yml +0 -3
  468. package/schema/methods_category/mathematical/discr/mesh/enum_options.json +0 -18
  469. package/schema/methods_category/mathematical/discr/mesh/enum_options.yml +0 -7
  470. package/schema/methods_category/mathematical/discr/mesh/hybrid.json +0 -16
  471. package/schema/methods_category/mathematical/discr/mesh/nstruct.json +0 -16
  472. package/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json +0 -16
  473. package/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json +0 -8
  474. package/schema/methods_category/mathematical/discr/mesh/struct/enum_options.yml +0 -3
  475. package/schema/methods_category/mathematical/discr/mesh/struct.json +0 -16
  476. package/schema/methods_category/mathematical/discr/mesh.json +0 -16
  477. package/schema/methods_category/mathematical/discr.json +0 -16
  478. package/schema/methods_category/mathematical/enum_options.json +0 -45
  479. package/schema/methods_category/mathematical/enum_options.yml +0 -22
  480. package/schema/methods_category/mathematical/fapprx/basisexp.json +0 -16
  481. package/schema/methods_category/mathematical/fapprx/enum_options.json +0 -13
  482. package/schema/methods_category/mathematical/fapprx/enum_options.yml +0 -5
  483. package/schema/methods_category/mathematical/fapprx/ipol/enum_options.json +0 -18
  484. package/schema/methods_category/mathematical/fapprx/ipol/enum_options.yml +0 -7
  485. package/schema/methods_category/mathematical/fapprx/ipol/lin.json +0 -16
  486. package/schema/methods_category/mathematical/fapprx/ipol/poly.json +0 -16
  487. package/schema/methods_category/mathematical/fapprx/ipol/spline.json +0 -16
  488. package/schema/methods_category/mathematical/fapprx/ipol.json +0 -16
  489. package/schema/methods_category/mathematical/fapprx.json +0 -16
  490. package/schema/methods_category/mathematical/intgr/analytic/enum_options.json +0 -20
  491. package/schema/methods_category/mathematical/intgr/analytic/enum_options.yml +0 -14
  492. package/schema/methods_category/mathematical/intgr/analytic/volume.json +0 -19
  493. package/schema/methods_category/mathematical/intgr/analytic.json +0 -16
  494. package/schema/methods_category/mathematical/intgr/diffeq/enum_options.json +0 -13
  495. package/schema/methods_category/mathematical/intgr/diffeq/enum_options.yml +0 -5
  496. package/schema/methods_category/mathematical/intgr/diffeq/order1.json +0 -17
  497. package/schema/methods_category/mathematical/intgr/diffeq/order2.json +0 -17
  498. package/schema/methods_category/mathematical/intgr/diffeq.json +0 -16
  499. package/schema/methods_category/mathematical/intgr/enum_options.json +0 -23
  500. package/schema/methods_category/mathematical/intgr/enum_options.yml +0 -9
  501. package/schema/methods_category/mathematical/intgr/numquad/enum_options.json +0 -13
  502. package/schema/methods_category/mathematical/intgr/numquad/enum_options.yml +0 -5
  503. package/schema/methods_category/mathematical/intgr/numquad/gauss.json +0 -16
  504. package/schema/methods_category/mathematical/intgr/numquad/newcot.json +0 -16
  505. package/schema/methods_category/mathematical/intgr/numquad.json +0 -16
  506. package/schema/methods_category/mathematical/intgr/transf/enum_options.json +0 -8
  507. package/schema/methods_category/mathematical/intgr/transf/enum_options.yml +0 -3
  508. package/schema/methods_category/mathematical/intgr/transf/fourier.json +0 -17
  509. package/schema/methods_category/mathematical/intgr/transf.json +0 -17
  510. package/schema/methods_category/mathematical/intgr.json +0 -16
  511. package/schema/methods_category/mathematical/linalg/dcomp.json +0 -16
  512. package/schema/methods_category/mathematical/linalg/diag/davidson.json +0 -16
  513. package/schema/methods_category/mathematical/linalg/diag/enum_options.json +0 -8
  514. package/schema/methods_category/mathematical/linalg/diag/enum_options.yml +0 -3
  515. package/schema/methods_category/mathematical/linalg/diag.json +0 -16
  516. package/schema/methods_category/mathematical/linalg/enum_options.json +0 -23
  517. package/schema/methods_category/mathematical/linalg/enum_options.yml +0 -9
  518. package/schema/methods_category/mathematical/linalg/lintra.json +0 -16
  519. package/schema/methods_category/mathematical/linalg/matf.json +0 -16
  520. package/schema/methods_category/mathematical/linalg.json +0 -16
  521. package/schema/methods_category/mathematical/opt/diff/bracket.json +0 -16
  522. package/schema/methods_category/mathematical/opt/diff/enum_options.json +0 -28
  523. package/schema/methods_category/mathematical/opt/diff/enum_options.yml +0 -11
  524. package/schema/methods_category/mathematical/opt/diff/local.json +0 -16
  525. package/schema/methods_category/mathematical/opt/diff/order1.json +0 -16
  526. package/schema/methods_category/mathematical/opt/diff/order2.json +0 -16
  527. package/schema/methods_category/mathematical/opt/diff/ordern/cg.json +0 -16
  528. package/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json +0 -8
  529. package/schema/methods_category/mathematical/opt/diff/ordern/enum_options.yml +0 -3
  530. package/schema/methods_category/mathematical/opt/diff/ordern.json +0 -16
  531. package/schema/methods_category/mathematical/opt/diff.json +0 -16
  532. package/schema/methods_category/mathematical/opt/enum_options.json +0 -18
  533. package/schema/methods_category/mathematical/opt/enum_options.yml +0 -7
  534. package/schema/methods_category/mathematical/opt/ndiff/direct.json +0 -16
  535. package/schema/methods_category/mathematical/opt/ndiff/enum_options.json +0 -18
  536. package/schema/methods_category/mathematical/opt/ndiff/enum_options.yml +0 -7
  537. package/schema/methods_category/mathematical/opt/ndiff/pop.json +0 -16
  538. package/schema/methods_category/mathematical/opt/ndiff/stoch.json +0 -16
  539. package/schema/methods_category/mathematical/opt/ndiff.json +0 -16
  540. package/schema/methods_category/mathematical/opt/root/bracket.json +0 -16
  541. package/schema/methods_category/mathematical/opt/root/enum_options.json +0 -13
  542. package/schema/methods_category/mathematical/opt/root/enum_options.yml +0 -5
  543. package/schema/methods_category/mathematical/opt/root/iter.json +0 -16
  544. package/schema/methods_category/mathematical/opt/root.json +0 -16
  545. package/schema/methods_category/mathematical/opt.json +0 -16
  546. package/schema/methods_category/mathematical/regression.json +0 -19
  547. package/schema/methods_category/physical/enum_options.json +0 -8
  548. package/schema/methods_category/physical/enum_options.yml +0 -3
  549. package/schema/methods_category/physical/qm/enum_options.json +0 -8
  550. package/schema/methods_category/physical/qm/enum_options.yml +0 -3
  551. package/schema/methods_category/physical/qm/wf/ao/dunning.json +0 -18
  552. package/schema/methods_category/physical/qm/wf/ao/other.json +0 -18
  553. package/schema/methods_category/physical/qm/wf/ao/pople.json +0 -18
  554. package/schema/methods_category/physical/qm/wf/ao.json +0 -19
  555. package/schema/methods_category/physical/qm/wf/enum_options.json +0 -64
  556. package/schema/methods_category/physical/qm/wf/enum_options.yml +0 -44
  557. package/schema/methods_category/physical/qm/wf/psp.json +0 -19
  558. package/schema/methods_category/physical/qm/wf/pw.json +0 -16
  559. package/schema/methods_category/physical/qm/wf/smearing.json +0 -20
  560. package/schema/methods_category/physical/qm/wf/tetrahedron.json +0 -19
  561. package/schema/methods_category/physical/qm/wf.json +0 -16
  562. package/schema/methods_category/physical/qm.json +0 -16
  563. package/schema/methods_directory/legacy/localorbital.json +0 -19
  564. package/schema/methods_directory/legacy/pseudopotential.json +0 -25
  565. package/schema/methods_directory/legacy/regression.json +0 -35
  566. package/schema/methods_directory/legacy/unknown.json +0 -19
  567. package/schema/methods_directory/mathematical/cg.json +0 -20
  568. package/schema/methods_directory/mathematical/davidson.json +0 -20
  569. package/schema/methods_directory/mathematical/regression/data.json +0 -24
  570. package/schema/methods_directory/mathematical/regression/dataset.json +0 -21
  571. package/schema/methods_directory/mathematical/regression/kernel_ridge/data_per_property.json +0 -28
  572. package/schema/methods_directory/mathematical/regression/linear/data_per_property.json +0 -23
  573. package/schema/methods_directory/mathematical/regression/per_feature_item.json +0 -23
  574. package/schema/methods_directory/mathematical/regression/precision.json +0 -14
  575. package/schema/methods_directory/mathematical/regression/precision_per_property.json +0 -23
  576. package/schema/methods_directory/mathematical/regression.json +0 -27
  577. package/schema/methods_directory/physical/ao/dunning.json +0 -37
  578. package/schema/methods_directory/physical/ao/enum_options.json +0 -28
  579. package/schema/methods_directory/physical/ao/enum_options.yml +0 -19
  580. package/schema/methods_directory/physical/ao/other.json +0 -37
  581. package/schema/methods_directory/physical/ao/pople.json +0 -37
  582. package/schema/methods_directory/physical/psp/file.json +0 -29
  583. package/schema/methods_directory/physical/psp/file_data_item.json +0 -106
  584. package/schema/methods_directory/physical/psp.json +0 -27
  585. package/schema/methods_directory/physical/pw.json +0 -20
  586. package/schema/methods_directory/physical/smearing.json +0 -20
  587. package/schema/methods_directory/physical/tetrahedron.json +0 -19
  588. package/schema/model/categorized_model.json +0 -19
  589. package/schema/model/mixins/dft/double_hybrid_functional.json +0 -12
  590. package/schema/model/mixins/dft/enum_options.json +0 -30
  591. package/schema/model/mixins/dft/enum_options.yml +0 -13
  592. package/schema/model/mixins/dft/gga_functional.json +0 -13
  593. package/schema/model/mixins/dft/hybrid_functional.json +0 -12
  594. package/schema/model/mixins/dft/lda_functional.json +0 -13
  595. package/schema/model/mixins/dft/mgga_functional.json +0 -13
  596. package/schema/model/mixins/dispersion_correction.json +0 -12
  597. package/schema/model/mixins/enum_options.json +0 -22
  598. package/schema/model/mixins/enum_options.yml +0 -10
  599. package/schema/model/mixins/hubbard.json +0 -12
  600. package/schema/model/mixins/spin_orbit_coupling.json +0 -12
  601. package/schema/model/mixins/spin_polarization.json +0 -13
  602. package/schema/model/model_parameters.json +0 -39
  603. package/schema/model/model_without_method.json +0 -31
  604. package/schema/model.json +0 -24
  605. package/schema/models_category/enum_options.json +0 -13
  606. package/schema/models_category/enum_options.yml +0 -5
  607. package/schema/models_category/pb/enum_options.json +0 -8
  608. package/schema/models_category/pb/enum_options.yml +0 -3
  609. package/schema/models_category/pb/qm/abin/enum_options.json +0 -15
  610. package/schema/models_category/pb/qm/abin/enum_options.yml +0 -10
  611. package/schema/models_category/pb/qm/abin/gw.json +0 -19
  612. package/schema/models_category/pb/qm/abin.json +0 -16
  613. package/schema/models_category/pb/qm/dft/enum_options.json +0 -8
  614. package/schema/models_category/pb/qm/dft/enum_options.yml +0 -3
  615. package/schema/models_category/pb/qm/dft/ksdft/double_hybrid.json +0 -16
  616. package/schema/models_category/pb/qm/dft/ksdft/enum_options.json +0 -28
  617. package/schema/models_category/pb/qm/dft/ksdft/enum_options.yml +0 -11
  618. package/schema/models_category/pb/qm/dft/ksdft/gga.json +0 -16
  619. package/schema/models_category/pb/qm/dft/ksdft/hybrid.json +0 -16
  620. package/schema/models_category/pb/qm/dft/ksdft/lda.json +0 -16
  621. package/schema/models_category/pb/qm/dft/ksdft/mgga.json +0 -16
  622. package/schema/models_category/pb/qm/dft/ksdft.json +0 -16
  623. package/schema/models_category/pb/qm/dft.json +0 -16
  624. package/schema/models_category/pb/qm/enum_options.json +0 -18
  625. package/schema/models_category/pb/qm/enum_options.yml +0 -7
  626. package/schema/models_category/pb/qm/semp.json +0 -16
  627. package/schema/models_category/pb/qm.json +0 -16
  628. package/schema/models_category/pb.json +0 -16
  629. package/schema/models_category/st/det/enum_options.json +0 -8
  630. package/schema/models_category/st/det/enum_options.yml +0 -3
  631. package/schema/models_category/st/det/ml/enum_options.json +0 -8
  632. package/schema/models_category/st/det/ml/enum_options.yml +0 -3
  633. package/schema/models_category/st/det/ml/re.json +0 -16
  634. package/schema/models_category/st/det/ml.json +0 -15
  635. package/schema/models_category/st/det.json +0 -15
  636. package/schema/models_category/st/enum_options.json +0 -8
  637. package/schema/models_category/st/enum_options.yml +0 -3
  638. package/schema/models_category/st.json +0 -16
  639. package/schema/models_directory/double_hybrid.json +0 -40
  640. package/schema/models_directory/gga.json +0 -43
  641. package/schema/models_directory/gw.json +0 -56
  642. package/schema/models_directory/hybrid.json +0 -43
  643. package/schema/models_directory/lda.json +0 -43
  644. package/schema/models_directory/legacy/any.json +0 -26
  645. package/schema/models_directory/legacy/dft.json +0 -20
  646. package/schema/models_directory/legacy/dft_gga.json +0 -31
  647. package/schema/models_directory/legacy/dft_hybrid.json +0 -30
  648. package/schema/models_directory/legacy/dft_lda.json +0 -31
  649. package/schema/models_directory/legacy/ml.json +0 -26
  650. package/schema/models_directory/legacy/unknown.json +0 -26
  651. package/schema/models_directory/mgga.json +0 -43
  652. package/schema/models_directory/re.json +0 -24
  653. package/schema/project.json +0 -40
  654. package/schema/properties_directory/derived_properties.json +0 -37
  655. package/schema/properties_directory/electronic_configuration.json +0 -16
  656. package/schema/properties_directory/elemental/atomic_radius.json +0 -25
  657. package/schema/properties_directory/elemental/electronegativity.json +0 -22
  658. package/schema/properties_directory/elemental/ionization_potential.json +0 -25
  659. package/schema/properties_directory/enum_options.json +0 -104
  660. package/schema/properties_directory/jupyter_notebook_endpoint.json +0 -28
  661. package/schema/properties_directory/non-scalar/average_potential_profile.json +0 -45
  662. package/schema/properties_directory/non-scalar/band_gaps.json +0 -56
  663. package/schema/properties_directory/non-scalar/band_structure.json +0 -61
  664. package/schema/properties_directory/non-scalar/charge_density_profile.json +0 -44
  665. package/schema/properties_directory/non-scalar/density_of_states.json +0 -77
  666. package/schema/properties_directory/non-scalar/dielectric_tensor.json +0 -25
  667. package/schema/properties_directory/non-scalar/file_content.json +0 -36
  668. package/schema/properties_directory/non-scalar/final_structure.json +0 -25
  669. package/schema/properties_directory/non-scalar/formation_energy_contributions.json +0 -24
  670. package/schema/properties_directory/non-scalar/hubbard_u.json +0 -42
  671. package/schema/properties_directory/non-scalar/hubbard_v.json +0 -22
  672. package/schema/properties_directory/non-scalar/hubbard_v_nn.json +0 -22
  673. package/schema/properties_directory/non-scalar/is_relaxed.json +0 -25
  674. package/schema/properties_directory/non-scalar/phonon_dispersions.json +0 -47
  675. package/schema/properties_directory/non-scalar/phonon_dos.json +0 -47
  676. package/schema/properties_directory/non-scalar/potential_profile.json +0 -44
  677. package/schema/properties_directory/non-scalar/reaction_energy_profile.json +0 -44
  678. package/schema/properties_directory/non-scalar/stress_tensor.json +0 -25
  679. package/schema/properties_directory/non-scalar/total_energy_contributions.json +0 -244
  680. package/schema/properties_directory/non-scalar/vibrational_spectrum.json +0 -50
  681. package/schema/properties_directory/non-scalar/wavefunction_amplitude.json +0 -41
  682. package/schema/properties_directory/non-scalar/workflow.json +0 -21
  683. package/schema/properties_directory/reusable/hubbard_parameters.json +0 -36
  684. package/schema/properties_directory/scalar/defect_formation_energy.json +0 -21
  685. package/schema/properties_directory/scalar/electron_affinity.json +0 -21
  686. package/schema/properties_directory/scalar/fermi_energy.json +0 -21
  687. package/schema/properties_directory/scalar/formation_energy.json +0 -22
  688. package/schema/properties_directory/scalar/homo_energy.json +0 -21
  689. package/schema/properties_directory/scalar/interfacial_energy.json +0 -21
  690. package/schema/properties_directory/scalar/ionization_potential.json +0 -21
  691. package/schema/properties_directory/scalar/lumo_energy.json +0 -21
  692. package/schema/properties_directory/scalar/pressure.json +0 -26
  693. package/schema/properties_directory/scalar/reaction_energy_barrier.json +0 -21
  694. package/schema/properties_directory/scalar/surface_energy.json +0 -21
  695. package/schema/properties_directory/scalar/thermal_correction_to_energy.json +0 -21
  696. package/schema/properties_directory/scalar/thermal_correction_to_enthalpy.json +0 -21
  697. package/schema/properties_directory/scalar/total_energy.json +0 -22
  698. package/schema/properties_directory/scalar/total_force.json +0 -25
  699. package/schema/properties_directory/scalar/valence_band_offset.json +0 -21
  700. package/schema/properties_directory/scalar/zero_point_energy.json +0 -21
  701. package/schema/properties_directory/structural/atomic_forces.json +0 -25
  702. package/schema/properties_directory/structural/basis/atomic_constraint.json +0 -17
  703. package/schema/properties_directory/structural/basis/atomic_constraints.json +0 -10
  704. package/schema/properties_directory/structural/basis/atomic_constraints_property.json +0 -21
  705. package/schema/properties_directory/structural/basis/atomic_coordinate.json +0 -17
  706. package/schema/properties_directory/structural/basis/atomic_coordinates.json +0 -10
  707. package/schema/properties_directory/structural/basis/atomic_element.json +0 -16
  708. package/schema/properties_directory/structural/basis/atomic_elements.json +0 -10
  709. package/schema/properties_directory/structural/basis/atomic_label.json +0 -29
  710. package/schema/properties_directory/structural/basis/atomic_labels.json +0 -10
  711. package/schema/properties_directory/structural/basis/bonds.json +0 -36
  712. package/schema/properties_directory/structural/basis/boundary_conditions.json +0 -25
  713. package/schema/properties_directory/structural/basis/units_enum.json +0 -10
  714. package/schema/properties_directory/structural/basis.json +0 -24
  715. package/schema/properties_directory/structural/basis_constrained.json +0 -19
  716. package/schema/properties_directory/structural/density.json +0 -23
  717. package/schema/properties_directory/structural/elemental_ratio.json +0 -28
  718. package/schema/properties_directory/structural/inchi.json +0 -18
  719. package/schema/properties_directory/structural/inchi_key.json +0 -18
  720. package/schema/properties_directory/structural/lattice/type_enum.json +0 -23
  721. package/schema/properties_directory/structural/lattice/type_extended_enum.json +0 -33
  722. package/schema/properties_directory/structural/lattice/units/angle_enum.json +0 -10
  723. package/schema/properties_directory/structural/lattice/units/length_enum.json +0 -10
  724. package/schema/properties_directory/structural/lattice/units.json +0 -18
  725. package/schema/properties_directory/structural/lattice/vectors/units_enum.json +0 -10
  726. package/schema/properties_directory/structural/lattice/vectors.json +0 -33
  727. package/schema/properties_directory/structural/lattice.json +0 -49
  728. package/schema/properties_directory/structural/magnetic_moments.json +0 -25
  729. package/schema/properties_directory/structural/molecular_pattern.json +0 -19
  730. package/schema/properties_directory/structural/p-norm.json +0 -23
  731. package/schema/properties_directory/structural/patterns/functional_group.json +0 -37
  732. package/schema/properties_directory/structural/patterns/ring.json +0 -36
  733. package/schema/properties_directory/structural/patterns/special_bond.json +0 -34
  734. package/schema/properties_directory/structural/symmetry.json +0 -37
  735. package/schema/properties_directory/structural/volume.json +0 -23
  736. package/schema/properties_directory/workflow/convergence/electronic.json +0 -34
  737. package/schema/properties_directory/workflow/convergence/ionic.json +0 -67
  738. package/schema/properties_directory/workflow/convergence/kpoint.json +0 -48
  739. package/schema/property/holder.json +0 -208
  740. package/schema/property/meta_holder.json +0 -42
  741. package/schema/property/proto_holder.json +0 -51
  742. package/schema/property/source.json +0 -29
  743. package/schema/software/application/build_config.json +0 -39
  744. package/schema/software/application.json +0 -14
  745. package/schema/software/application_properties.json +0 -68
  746. package/schema/software/application_with_build_config.json +0 -18
  747. package/schema/software/executable.json +0 -17
  748. package/schema/software/executable_properties.json +0 -24
  749. package/schema/software/flavor.json +0 -17
  750. package/schema/software/flavor_properties.json +0 -33
  751. package/schema/software/template.json +0 -14
  752. package/schema/software/template_properties.json +0 -44
  753. package/schema/software_directory/modeling/deepmd.json +0 -35
  754. package/schema/software_directory/modeling/espresso/arguments.json +0 -44
  755. package/schema/software_directory/modeling/espresso.json +0 -34
  756. package/schema/software_directory/modeling/lammps.json +0 -40
  757. package/schema/software_directory/modeling/nwchem.json +0 -34
  758. package/schema/software_directory/modeling/unit/execution.json +0 -14
  759. package/schema/software_directory/modeling/vasp.json +0 -40
  760. package/schema/software_directory/scripting/jupyter-lab.json +0 -38
  761. package/schema/software_directory/scripting/python.json +0 -52
  762. package/schema/software_directory/scripting/shell.json +0 -52
  763. package/schema/software_directory/scripting/unit/execution.json +0 -14
  764. package/schema/system/_material.json +0 -20
  765. package/schema/system/_parent_job.json +0 -20
  766. package/schema/system/_project.json +0 -20
  767. package/schema/system/bankable.json +0 -15
  768. package/schema/system/consistency_check.json +0 -35
  769. package/schema/system/creator.json +0 -23
  770. package/schema/system/creator_account.json +0 -14
  771. package/schema/system/database_source.json +0 -45
  772. package/schema/system/defaultable.json +0 -13
  773. package/schema/system/description.json +0 -15
  774. package/schema/system/entity_reference.json +0 -21
  775. package/schema/system/file_source.json +0 -30
  776. package/schema/system/has_consistency_check.json +0 -16
  777. package/schema/system/hashed.json +0 -15
  778. package/schema/system/history.json +0 -26
  779. package/schema/system/iframe_message.json +0 -44
  780. package/schema/system/in_set.json +0 -32
  781. package/schema/system/is_multi_material.json +0 -11
  782. package/schema/system/is_outdated.json +0 -11
  783. package/schema/system/job_extended.json +0 -40
  784. package/schema/system/message.json +0 -68
  785. package/schema/system/metadata.json +0 -11
  786. package/schema/system/name.json +0 -15
  787. package/schema/system/owner.json +0 -23
  788. package/schema/system/path.json +0 -11
  789. package/schema/system/path_entity.json +0 -13
  790. package/schema/system/runtime_item.json +0 -17
  791. package/schema/system/runtime_items.json +0 -42
  792. package/schema/system/schema_version.json +0 -13
  793. package/schema/system/scope.json +0 -11
  794. package/schema/system/set.json +0 -17
  795. package/schema/system/sharing.json +0 -11
  796. package/schema/system/soft_removable.json +0 -16
  797. package/schema/system/status.json +0 -16
  798. package/schema/system/status_track.json +0 -29
  799. package/schema/system/tags.json +0 -15
  800. package/schema/system/timestampable.json +0 -24
  801. package/schema/system/use_values.json +0 -11
  802. package/schema/workflow/base.json +0 -60
  803. package/schema/workflow/base_flow.json +0 -32
  804. package/schema/workflow/scope.json +0 -20
  805. package/schema/workflow/subworkflow/convergence/enum_options.json +0 -18
  806. package/schema/workflow/subworkflow/mixin.json +0 -48
  807. package/schema/workflow/subworkflow/unit.json +0 -32
  808. package/schema/workflow/subworkflow.json +0 -14
  809. package/schema/workflow/unit/assertion.json +0 -14
  810. package/schema/workflow/unit/assignment.json +0 -17
  811. package/schema/workflow/unit/base.json +0 -23
  812. package/schema/workflow/unit/condition.json +0 -14
  813. package/schema/workflow/unit/context/_base.json +0 -20
  814. package/schema/workflow/unit/context/_extra_data_material_hash.json +0 -12
  815. package/schema/workflow/unit/context/item/boundaryConditions.json +0 -27
  816. package/schema/workflow/unit/context/item/collinearMagnetization.json +0 -27
  817. package/schema/workflow/unit/context/item/cutoffs.json +0 -20
  818. package/schema/workflow/unit/context/item/dynamics.json +0 -20
  819. package/schema/workflow/unit/context/item/grid.json +0 -31
  820. package/schema/workflow/unit/context/item/hubbard_j.json +0 -20
  821. package/schema/workflow/unit/context/item/hubbard_legacy.json +0 -20
  822. package/schema/workflow/unit/context/item/hubbard_u.json +0 -27
  823. package/schema/workflow/unit/context/item/hubbard_v.json +0 -20
  824. package/schema/workflow/unit/context/item/input.json +0 -47
  825. package/schema/workflow/unit/context/item/mlSettings.json +0 -20
  826. package/schema/workflow/unit/context/item/mlTrainTestSplit.json +0 -20
  827. package/schema/workflow/unit/context/item/neb.json +0 -20
  828. package/schema/workflow/unit/context/item/nonCollinearMagnetization.json +0 -27
  829. package/schema/workflow/unit/context/item/path.json +0 -33
  830. package/schema/workflow/unit/context/item.json +0 -55
  831. package/schema/workflow/unit/error.json +0 -14
  832. package/schema/workflow/unit/execution.json +0 -17
  833. package/schema/workflow/unit/input/_input.json +0 -22
  834. package/schema/workflow/unit/input/_inputItem.json +0 -24
  835. package/schema/workflow/unit/input/_inputItemId.json +0 -21
  836. package/schema/workflow/unit/input/_inputItemScope.json +0 -20
  837. package/schema/workflow/unit/input/_map_input/values.json +0 -11
  838. package/schema/workflow/unit/input/_map_input.json +0 -36
  839. package/schema/workflow/unit/io/api.json +0 -29
  840. package/schema/workflow/unit/io/db_collection.json +0 -24
  841. package/schema/workflow/unit/io/db_ids.json +0 -22
  842. package/schema/workflow/unit/io/object_storage.json +0 -28
  843. package/schema/workflow/unit/io.json +0 -14
  844. package/schema/workflow/unit/map.json +0 -14
  845. package/schema/workflow/unit/mixins/assertion.json +0 -23
  846. package/schema/workflow/unit/mixins/assignment.json +0 -42
  847. package/schema/workflow/unit/mixins/base.json +0 -41
  848. package/schema/workflow/unit/mixins/condition.json +0 -46
  849. package/schema/workflow/unit/mixins/error.json +0 -18
  850. package/schema/workflow/unit/mixins/execution.json +0 -50
  851. package/schema/workflow/unit/mixins/io.json +0 -46
  852. package/schema/workflow/unit/mixins/map.json +0 -61
  853. package/schema/workflow/unit/mixins/processing.json +0 -28
  854. package/schema/workflow/unit/mixins/reduce.json +0 -44
  855. package/schema/workflow/unit/mixins/subworkflow.json +0 -12
  856. package/schema/workflow/unit/reduce.json +0 -14
  857. package/schema/workflow/unit/runtime/_runtime_item_full_object.json +0 -15
  858. package/schema/workflow/unit/runtime/_runtime_item_name_object.json +0 -16
  859. package/schema/workflow/unit/runtime/_runtime_item_string.json +0 -7
  860. package/schema/workflow/unit/runtime/runtime_item.json +0 -13
  861. package/schema/workflow/unit/runtime/runtime_items.json +0 -36
  862. package/schema/workflow/unit/subworkflow.json +0 -14
  863. package/schema/workflow/unit.json +0 -26
  864. package/schema/workflow.json +0 -39
  865. package/set_schema_ids.ts +0 -3
  866. package/src/__init__.py +0 -0
  867. package/src/html/app.js +0 -350
  868. package/src/html/index.html +0 -56
  869. package/src/html/style.css +0 -265
  870. package/src/js/esse/JSONSchemasGenerator.ts +0 -105
  871. package/src/js/esse/JSONSchemasInterface.ts +0 -99
  872. package/src/js/esse/JSONSchemasInterfaceServer.ts +0 -49
  873. package/src/js/esse/schemaUtils.ts +0 -28
  874. package/src/js/esse/server/utils.ts +0 -82
  875. package/src/js/esse/settings.ts +0 -8
  876. package/src/js/esse/types.ts +0 -3
  877. package/src/js/esse/utils.ts +0 -63
  878. package/src/js/json_include/index.ts +0 -76
  879. package/src/js/json_include/settings.ts +0 -3
  880. package/src/js/scripts/compileTs.ts +0 -85
  881. package/src/js/scripts/createEnumsFromYaml.ts +0 -29
  882. package/src/js/scripts/setSchemaIds.ts +0 -29
  883. package/src/js/utils/ajv.ts +0 -156
  884. package/src/js/utils/ajvKeywords/jsonSchemaToTypescriptKeywords.ts +0 -22
  885. package/src/js/utils/common.ts +0 -15
  886. package/src/js/utils/filesystem.ts +0 -34
  887. package/src/js/utils/removeEmptyAndNullProperties.ts +0 -32
  888. package/tsconfig-transpile.json +0 -3
  889. package/tsconfig.json +0 -3
package/package.json CHANGED
@@ -1,6 +1,6 @@
1
1
  {
2
2
  "name": "@mat3ra/esse",
3
- "version": "2026.8.13-0",
3
+ "version": "2026.8.18-0",
4
4
  "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
5
5
  "scripts": {
6
6
  "transpile": "tsc -p tsconfig-transpile.json",
@@ -20,6 +20,9 @@
20
20
  "url": "https://github.com/mat3ra/esse.git"
21
21
  },
22
22
  "main": "dist/js/esse/index.js",
23
+ "files": [
24
+ "dist"
25
+ ],
23
26
  "author": "Mat3ra.com",
24
27
  "email": "info@mat3ra.com",
25
28
  "bugs": {
package/.babelrc DELETED
@@ -1,10 +0,0 @@
1
- {
2
- "presets": [
3
- "@babel/preset-env"
4
- ],
5
- "plugins": [
6
- [
7
- "@babel/plugin-proposal-class-properties"
8
- ]
9
- ]
10
- }
@@ -1,36 +0,0 @@
1
- ---
2
- description: Resolve ESSE merge conflicts by merging source schemas and regenerating derived artifacts
3
- globs: "{schema,example,manifest,dist/js,src/py}/**/*"
4
- alwaysApply: false
5
- ---
6
-
7
- # ESSE generated merge conflicts
8
-
9
- Treat `schema/**`, `example/**`, and `manifest/**` as sources of truth. These outputs are generated:
10
-
11
- - `dist/js/**`
12
- - `src/py/mat3ra/esse/data/**`
13
- - `src/py/mat3ra/esse/models/**` (`dist/py` points here)
14
-
15
- When merging:
16
-
17
- 1. Merge source schemas, examples, and manifests first, preserving intentional changes from both branches.
18
- 2. Do not hand-merge generated Python enum suffixes such as `Name631`, `Units284`, or `Value137`; their numbering is unstable and regeneration determines it.
19
- 3. Resolve generated files temporarily if Git requires it, then regenerate all derived artifacts from the merged sources:
20
-
21
- ```bash
22
- npm run transpile-and-build-assets
23
- pre-commit run generate-python-modules --all-files
24
- ```
25
-
26
- 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`.
27
-
28
- After generation, stage the generated outputs and verify:
29
-
30
- ```bash
31
- git diff --name-only --diff-filter=U
32
- rg -n '^(<<<<<<<|=======|>>>>>>>)' .
33
- git diff --check
34
- ```
35
-
36
- 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.
package/.eslintrc.json DELETED
@@ -1,5 +0,0 @@
1
- {
2
- "extends": [
3
- "@exabyte-io/eslint-config/json"
4
- ]
5
- }
package/.mocharc.json DELETED
@@ -1,5 +0,0 @@
1
- {
2
- "extension": ["ts"],
3
- "spec": "tests/js/**/*.ts",
4
- "require": "ts-node/register"
5
- }
@@ -1,32 +0,0 @@
1
- repos:
2
- - repo: https://github.com/mat3ra/pre-commit-hooks
3
- rev: 2023.6.13
4
- hooks:
5
- - id: ruff
6
- exclude: ^src/py/mat3ra/esse/data|^src/py/mat3ra/esse/models|^dist*
7
- - id: black
8
- exclude: ^src/py/mat3ra/esse/data|^src/py/mat3ra/esse/models|^dist*
9
- - repo: local
10
- hooks:
11
- # Note: only python 3.8.12 is tested for the model generation
12
- - id: generate-python-modules
13
- name: Regenerate data modules classes from static assets
14
- # yamllint disable rule:line-length
15
- entry: |
16
- bash -c 'if [ ! "$(git diff --cached --name-only | grep schema)" ]; then echo "Skipping model generation because schemas were not changed."; exit 0; fi && \
17
- datamodel-codegen \
18
- --input ./dist/js/schema/ \
19
- --input-file-type jsonschema \
20
- --output ./dist/py \
21
- --output-model-type pydantic_v2.BaseModel \
22
- --use-field-description \
23
- --use-double-quotes \
24
- --enable-version-header \
25
- --use-title-as-name \
26
- --class-name ESSE \
27
- --disable-timestamp \
28
- --use-default \
29
- --remove-special-field-name-prefix'
30
- language: system
31
- pass_filenames: false
32
- verbose: true
package/.prettierrc DELETED
@@ -1,7 +0,0 @@
1
- {
2
- "singleQuote": false,
3
- "printWidth": 100,
4
- "trailingComma": "all",
5
- "tabWidth": 4,
6
- "bracketSpacing": true
7
- }
package/build_schemas.py DELETED
@@ -1,60 +0,0 @@
1
- """
2
- This script builds the schemas and examples modules.
3
- The schemas module contains all the schemas in the SCHEMAS_DIR.
4
- The examples module contains all the examples in the EXAMPLES_DIR.
5
- The script is aware of the include and reference statements and is using the json_include library to resolve them.
6
- The script creates the python modules containing the schemas and examples and avoids
7
- having the dependency on the filesystem during the calls to the ESSE class.
8
- Usage (NOTE: "-e" in pip install is required for the file references to be resolved):
9
- virtualenv .venv
10
- source .venv/bin/activate
11
- pip install -e ."[tests]"
12
- python build_schemas.py
13
- After that, check for the files `src/py/mat3ra/esse/data/schemas.py` and `src/py/mat3ra/esse/data/examples.py`.
14
- """
15
- import os
16
- import json
17
- import yaml
18
- from pathlib import Path
19
-
20
- from mat3ra.esse.utils import parse_include_reference_statements_by_dir
21
-
22
- TOP_DIR = os.path.dirname(__file__)
23
- SCHEMAS = parse_include_reference_statements_by_dir(TOP_DIR)
24
- # Wrap examples into {"data": example, "path": schema_id} format to relate them to schemas.
25
- EXAMPLES = parse_include_reference_statements_by_dir(TOP_DIR, True)
26
-
27
- with open(os.path.join(TOP_DIR, "manifest/properties.yaml")) as f:
28
- PROPERTIES_MANIFEST = yaml.load(f.read(), Loader=yaml.FullLoader)
29
- RESULTS = [k for k, v in PROPERTIES_MANIFEST.items() if v.get("isResult")]
30
-
31
- with open("src/py/mat3ra/esse/data/schemas.py", "w") as f:
32
- f.write("import json\n" + f"SCHEMAS = json.loads(json.dumps({SCHEMAS}))")
33
-
34
- with open("src/py/mat3ra/esse/data/examples.py", "w") as f:
35
- f.write("import json\n" + f"EXAMPLES = json.loads(json.dumps({EXAMPLES}))")
36
-
37
- with open("src/py/mat3ra/esse/data/properties.py", "w") as f:
38
- content = (
39
- "import json\n"
40
- + f"PROPERTIES_MANIFEST = json.loads(json.dumps({PROPERTIES_MANIFEST}))\n"
41
- + f"RESULTS = json.loads(json.dumps({RESULTS}))\n"
42
- )
43
- f.write(content)
44
-
45
- if os.environ.get("BUILD_DOCS") != "true":
46
- exit(0)
47
-
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
@@ -1,3 +0,0 @@
1
- import compileTS from "./src/js/scripts/compileTs";
2
-
3
- compileTS("./dist/js/schema", `./src/js/types.ts`);
@@ -1,21 +0,0 @@
1
- import { JSONSchemaWithPath } from "./server/utils";
2
- import type { JSONSchema } from "./utils";
3
- interface JSONSchemasGeneratorConfig {
4
- schemasDir: string;
5
- examplesDir?: string;
6
- propertiesManifestDir?: string;
7
- }
8
- export default class JSONSchemasGenerator implements JSONSchemasGeneratorConfig {
9
- readonly schemas: JSONSchema[];
10
- readonly examples?: JSONSchema[];
11
- readonly wrappedExamples: JSONSchemaWithPath[];
12
- readonly propertiesManifest: object;
13
- readonly results: object;
14
- readonly schemasDir: string;
15
- readonly examplesDir?: string;
16
- readonly propertiesManifestDir?: string;
17
- constructor(config?: JSONSchemasGeneratorConfig);
18
- writeResolvedSchemas(subfolder: string, skipMergeAllOff?: boolean): void;
19
- writeResolvedExamples(subfolder: string): void;
20
- }
21
- export {};
@@ -1,72 +0,0 @@
1
- "use strict";
2
- var __importDefault = (this && this.__importDefault) || function (mod) {
3
- return (mod && mod.__esModule) ? mod : { "default": mod };
4
- };
5
- Object.defineProperty(exports, "__esModule", { value: true });
6
- /* eslint-disable class-methods-use-this */
7
- const fs_1 = __importDefault(require("fs"));
8
- const js_yaml_1 = __importDefault(require("js-yaml"));
9
- const json_schema_merge_allof_1 = __importDefault(require("json-schema-merge-allof"));
10
- const path_1 = __importDefault(require("path"));
11
- const utils_1 = require("./server/utils");
12
- const settings_1 = require("./settings");
13
- const DEFAULT_CONFIG = {
14
- schemasDir: settings_1.SCHEMAS_DIR,
15
- examplesDir: settings_1.EXAMPLES_DIR,
16
- propertiesManifestDir: settings_1.PROPERTIES_MANIFEST_PATH,
17
- };
18
- class JSONSchemasGenerator {
19
- constructor(config = DEFAULT_CONFIG) {
20
- this.schemasDir = config.schemasDir;
21
- this.examplesDir = config.examplesDir;
22
- this.propertiesManifestDir = config.propertiesManifestDir;
23
- this.schemas = (0, utils_1.parseIncludeReferenceStatementsByDir)(this.schemasDir);
24
- this.wrappedExamples = this.examplesDir
25
- ? (0, utils_1.parseIncludeReferenceStatementsByDir)(this.examplesDir, true)
26
- : [];
27
- this.examples = this.wrappedExamples.map((example) => example.data);
28
- this.propertiesManifest = this.propertiesManifestDir
29
- ? js_yaml_1.default.load(fs_1.default.readFileSync(this.propertiesManifestDir, "utf-8"))
30
- : {};
31
- this.results = Object.entries(this.propertiesManifest)
32
- .map((k) => (k[1].isResult ? k[0] : null))
33
- .filter((x) => x);
34
- }
35
- writeResolvedSchemas(subfolder, skipMergeAllOff = false) {
36
- const schemasFolder = `${subfolder}/schema`;
37
- fs_1.default.rmSync(schemasFolder, { recursive: true, force: true });
38
- const mergeAllOfConfig = {
39
- resolvers: { defaultResolver: json_schema_merge_allof_1.default.options.resolvers.title },
40
- };
41
- const schemas = this.schemas.map((schema) => {
42
- console.log(`Resolving schema: ${schema.$id}`);
43
- const mergedSchema = skipMergeAllOff ? schema : (0, json_schema_merge_allof_1.default)(schema, mergeAllOfConfig);
44
- let idAsPath = mergedSchema.$id;
45
- if (!idAsPath) {
46
- throw new Error(`Schema ID is missing:
47
- ${JSON.stringify(mergedSchema)}`);
48
- }
49
- const schemaHasDash = idAsPath.includes("-");
50
- if (schemaHasDash) {
51
- // replace dashes with underscores
52
- idAsPath = idAsPath.replace(/-/g, "_");
53
- }
54
- const fullPath = `${schemasFolder}/${idAsPath}.json`;
55
- fs_1.default.mkdirSync(path_1.default.dirname(fullPath), { recursive: true });
56
- fs_1.default.writeFileSync(fullPath, JSON.stringify(mergedSchema, null, 4), "utf8");
57
- return mergedSchema;
58
- });
59
- fs_1.default.writeFileSync(`${subfolder}/schemas.json`, `${JSON.stringify(schemas)}`);
60
- }
61
- writeResolvedExamples(subfolder) {
62
- const examplesFolder = `${subfolder}/example`;
63
- fs_1.default.rmSync(`${examplesFolder}`, { recursive: true, force: true });
64
- this.wrappedExamples.forEach((e) => {
65
- const idAsPath = e.path.replace(/-/g, "_");
66
- const fullPath = `${examplesFolder}/${idAsPath}.json`;
67
- fs_1.default.mkdirSync(path_1.default.dirname(fullPath), { recursive: true });
68
- fs_1.default.writeFileSync(fullPath, JSON.stringify(e.data, null, 4), "utf8");
69
- });
70
- }
71
- }
72
- exports.default = JSONSchemasGenerator;
@@ -1,48 +0,0 @@
1
- import { type JSONSchema } from "./utils";
2
- export type JSONSchemasInterfaceQuery = {
3
- [key in keyof JSONSchema]: {
4
- $regex: string;
5
- };
6
- };
7
- export default class JSONSchemasInterface {
8
- static schemasCache: Map<string, import("json-schema").JSONSchema7>;
9
- static setSchemas(schema: JSONSchema[]): void;
10
- static addSchema(schema: JSONSchema): void;
11
- static getSchemaById(schemaId: string): import("json-schema").JSONSchema7 | undefined;
12
- /**
13
- * Like {@link getSchemaById}, but throws if the schema is not registered.
14
- */
15
- static getRequiredSchemaById(schemaId: string): JSONSchema;
16
- /**
17
- * @example <caption>Search by $id regex</caption>
18
- * JSONSchemasInterface.matchSchema({
19
- * $id: {
20
- * $regex: 'software-application'
21
- * }
22
- * })
23
- *
24
- * @example <caption>Search by $id and title regex</caption>
25
- * JSONSchemasInterface.matchSchema({
26
- * $id: {
27
- * $regex: 'software-application'
28
- * },
29
- * title: {
30
- * $regex: 'application'
31
- * }
32
- * })
33
- */
34
- static matchSchema(query: JSONSchemasInterfaceQuery): import("json-schema").JSONSchema7 | undefined;
35
- /**
36
- * Get a patched copy of a schema without modifying the cached version
37
- * @param schemaId - The ID of the schema to patch
38
- * @param propertyPatches - Object with property names as keys and patch objects as values
39
- * @returns A new schema with patched properties
40
- *
41
- * @example
42
- * JSONSchemasInterface.getPatchedSchema("boundary-conditions-provider", {
43
- * type: { default: "pbc" },
44
- * offset: { default: 0 }
45
- * });
46
- */
47
- static getPatchedSchemaById(schemaId: string, patchConfig: Record<string, unknown>): JSONSchema | undefined;
48
- }
@@ -1,80 +0,0 @@
1
- "use strict";
2
- Object.defineProperty(exports, "__esModule", { value: true });
3
- const utils_1 = require("./utils");
4
- class JSONSchemasInterface {
5
- static setSchemas(schema) {
6
- schema.forEach((schema) => this.addSchema(schema));
7
- }
8
- static addSchema(schema) {
9
- if (schema.$id) {
10
- this.schemasCache.set(schema.$id, schema);
11
- }
12
- }
13
- static getSchemaById(schemaId) {
14
- return this.schemasCache.get(schemaId);
15
- }
16
- /**
17
- * Like {@link getSchemaById}, but throws if the schema is not registered.
18
- */
19
- static getRequiredSchemaById(schemaId) {
20
- const schema = this.getSchemaById(schemaId);
21
- if (!schema) {
22
- throw new Error(`ESSE schema not found: ${schemaId}`);
23
- }
24
- return schema;
25
- }
26
- /**
27
- * @example <caption>Search by $id regex</caption>
28
- * JSONSchemasInterface.matchSchema({
29
- * $id: {
30
- * $regex: 'software-application'
31
- * }
32
- * })
33
- *
34
- * @example <caption>Search by $id and title regex</caption>
35
- * JSONSchemasInterface.matchSchema({
36
- * $id: {
37
- * $regex: 'software-application'
38
- * },
39
- * title: {
40
- * $regex: 'application'
41
- * }
42
- * })
43
- */
44
- static matchSchema(query) {
45
- const searchFields = Object.keys(query);
46
- return Array.from(this.schemasCache.values()).find((schema) => {
47
- return searchFields.every((field) => {
48
- const queryField = query[field];
49
- const schemaField = schema[field];
50
- if (!queryField || typeof schemaField !== "string") {
51
- return;
52
- }
53
- return new RegExp(queryField.$regex).test(schemaField);
54
- });
55
- });
56
- }
57
- /**
58
- * Get a patched copy of a schema without modifying the cached version
59
- * @param schemaId - The ID of the schema to patch
60
- * @param propertyPatches - Object with property names as keys and patch objects as values
61
- * @returns A new schema with patched properties
62
- *
63
- * @example
64
- * JSONSchemasInterface.getPatchedSchema("boundary-conditions-provider", {
65
- * type: { default: "pbc" },
66
- * offset: { default: 0 }
67
- * });
68
- */
69
- static getPatchedSchemaById(schemaId, patchConfig) {
70
- const baseSchema = this.getSchemaById(schemaId);
71
- if (!baseSchema) {
72
- return undefined;
73
- }
74
- const patchedSchema = JSON.parse(JSON.stringify(baseSchema));
75
- (0, utils_1.applyPatchTree)(patchedSchema, patchConfig, []);
76
- return patchedSchema;
77
- }
78
- }
79
- JSONSchemasInterface.schemasCache = new Map();
80
- exports.default = JSONSchemasInterface;
@@ -1,9 +0,0 @@
1
- import { SchemaObject } from "ajv";
2
- import JSONSchemasInterface from "./JSONSchemasInterface";
3
- export declare function readSchemaFolderSync(folderPath: string): SchemaObject[];
4
- export default class JSONSchemasInterfaceServer extends JSONSchemasInterface {
5
- static schemaFolder: string;
6
- static setSchemaFolder(schemaFolder: string): void;
7
- static readSchemaFolder(): void;
8
- static getSchemaById(schemaId: string): import("json-schema").JSONSchema7 | undefined;
9
- }
@@ -1,45 +0,0 @@
1
- "use strict";
2
- var __importDefault = (this && this.__importDefault) || function (mod) {
3
- return (mod && mod.__esModule) ? mod : { "default": mod };
4
- };
5
- Object.defineProperty(exports, "__esModule", { value: true });
6
- exports.readSchemaFolderSync = readSchemaFolderSync;
7
- const fs_1 = __importDefault(require("fs"));
8
- const path_1 = __importDefault(require("path"));
9
- const filesystem_1 = require("../utils/filesystem");
10
- const JSONSchemasInterface_1 = __importDefault(require("./JSONSchemasInterface"));
11
- function readSchemaFolderSync(folderPath) {
12
- const schemas = [];
13
- (0, filesystem_1.walkDirSync)(folderPath, (filePath) => {
14
- if (path_1.default.extname(filePath) !== ".json") {
15
- return;
16
- }
17
- const schema = JSON.parse(fs_1.default.readFileSync(filePath).toString());
18
- schemas.push(schema);
19
- });
20
- return schemas;
21
- }
22
- class JSONSchemasInterfaceServer extends JSONSchemasInterface_1.default {
23
- static setSchemaFolder(schemaFolder) {
24
- if (this.schemaFolder !== schemaFolder) {
25
- this.schemaFolder = schemaFolder;
26
- this.readSchemaFolder();
27
- }
28
- }
29
- static readSchemaFolder() {
30
- const schemas = readSchemaFolderSync(this.schemaFolder);
31
- schemas.forEach((schema) => {
32
- if (schema.$id) {
33
- this.schemasCache.set(schema.$id, schema);
34
- }
35
- });
36
- }
37
- static getSchemaById(schemaId) {
38
- if (this.schemasCache.size === 0) {
39
- this.readSchemaFolder();
40
- }
41
- return super.getSchemaById(schemaId);
42
- }
43
- }
44
- JSONSchemasInterfaceServer.schemaFolder = path_1.default.resolve(__dirname, "./../schema");
45
- exports.default = JSONSchemasInterfaceServer;
@@ -1,4 +0,0 @@
1
- import type { JSONSchema, JSONSchemaDefinition } from "./utils";
2
- export type MapSchema = (prop: JSONSchemaDefinition) => JSONSchemaDefinition | undefined;
3
- export declare function mapObjectDeep(object: JSONSchemaDefinition, mapValue: MapSchema): JSONSchema;
4
- export declare function mapObjectDeep(object: JSONSchemaDefinition[], mapValue: MapSchema): JSONSchema[];
@@ -1,16 +0,0 @@
1
- "use strict";
2
- Object.defineProperty(exports, "__esModule", { value: true });
3
- exports.mapObjectDeep = mapObjectDeep;
4
- function mapObjectDeep(object, mapValue) {
5
- if (typeof object !== "object" || object === null) {
6
- return object;
7
- }
8
- if (Array.isArray(object)) {
9
- return object.map((innerValue) => mapObjectDeep(innerValue, mapValue));
10
- }
11
- const mappedObject = mapValue(object) || object;
12
- const entries = Object.entries(mappedObject).map(([key, value]) => {
13
- return [key, mapObjectDeep(value, mapValue)];
14
- });
15
- return Object.fromEntries(entries);
16
- }
@@ -1,12 +0,0 @@
1
- import type { JSONSchema } from "../utils";
2
- export interface JSONSchemaWithPath {
3
- data: JSONSchema;
4
- path: string;
5
- }
6
- /**
7
- * Resolves `include` and `$ref` statements.
8
- * @param filePath {String} file to parse.
9
- */
10
- export declare function parseIncludeReferenceStatements(filePath: string): JSONSchema;
11
- export declare function parseIncludeReferenceStatementsByDir(dirPath: string, wrapInDataAndPath: true): JSONSchemaWithPath[];
12
- export declare function parseIncludeReferenceStatementsByDir(dirPath: string, wrapInDataAndPath?: false): JSONSchema[];
@@ -1,67 +0,0 @@
1
- "use strict";
2
- var __importDefault = (this && this.__importDefault) || function (mod) {
3
- return (mod && mod.__esModule) ? mod : { "default": mod };
4
- };
5
- Object.defineProperty(exports, "__esModule", { value: true });
6
- exports.parseIncludeReferenceStatements = parseIncludeReferenceStatements;
7
- exports.parseIncludeReferenceStatementsByDir = parseIncludeReferenceStatementsByDir;
8
- /**
9
- * Server-side schema parsing utilities.
10
- *
11
- * Use this module only in Node/server contexts where the filesystem is available.
12
- * It walks directories and reads JSON schema files from disk; do not import it in
13
- * browser bundles.
14
- */
15
- // @ts-ignore
16
- const json_schema_deref_sync_1 = __importDefault(require("json-schema-deref-sync"));
17
- const path_1 = __importDefault(require("path"));
18
- const json_include_1 = require("../../json_include");
19
- const filesystem_1 = require("../../utils/filesystem");
20
- /**
21
- * Resolves `include` and `$ref` statements.
22
- * @param filePath {String} file to parse.
23
- */
24
- function parseIncludeReferenceStatements(filePath) {
25
- const jsonResolver = new json_include_1.JSONInclude();
26
- const parsed = jsonResolver.parseIncludeStatements(filePath);
27
- const dirPath = path_1.default.dirname(filePath);
28
- // Store the original $id before dereferencing
29
- const originalId = parsed.$id;
30
- let dereferenced = (0, json_schema_deref_sync_1.default)(parsed, { baseFolder: dirPath, removeIds: true });
31
- // handle circular references and use non-dereferenced source
32
- if (dereferenced instanceof Error && dereferenced.message === "Circular self reference") {
33
- dereferenced = parsed;
34
- }
35
- // Restore the original $id after dereferencing
36
- if (originalId) {
37
- dereferenced.$id = originalId;
38
- }
39
- return dereferenced;
40
- }
41
- /**
42
- * Resolves `include` and `$ref` statements for all the JSON files inside a given directory.
43
- * @param dirPath directory to parse.
44
- */
45
- function parseIncludeReferenceStatementsByDir(dirPath, wrapInDataAndPath = false) {
46
- const schemas = [];
47
- const schemasWithPath = [];
48
- const topDir = path_1.default.resolve(__dirname, "../../../../");
49
- (0, filesystem_1.walkDirSync)(dirPath, (filePath) => {
50
- if (filePath.endsWith(".json")) {
51
- const config = parseIncludeReferenceStatements(filePath);
52
- if (wrapInDataAndPath) {
53
- const _path = path_1.default.join(
54
- // remove leading slashes and "example" from path
55
- path_1.default
56
- .dirname(filePath)
57
- .replace(path_1.default.join(topDir, "example"), "")
58
- .replace(/^\/+/, ""), path_1.default.basename(filePath).replace(".json", ""));
59
- schemasWithPath.push({ data: config, path: _path });
60
- }
61
- else {
62
- schemas.push(config);
63
- }
64
- }
65
- });
66
- return wrapInDataAndPath ? schemasWithPath : schemas;
67
- }
@@ -1,3 +0,0 @@
1
- export declare const SCHEMAS_DIR: string;
2
- export declare const EXAMPLES_DIR: string;
3
- export declare const PROPERTIES_MANIFEST_PATH: string;
@@ -1,10 +0,0 @@
1
- "use strict";
2
- var __importDefault = (this && this.__importDefault) || function (mod) {
3
- return (mod && mod.__esModule) ? mod : { "default": mod };
4
- };
5
- Object.defineProperty(exports, "__esModule", { value: true });
6
- exports.PROPERTIES_MANIFEST_PATH = exports.EXAMPLES_DIR = exports.SCHEMAS_DIR = void 0;
7
- const path_1 = __importDefault(require("path"));
8
- exports.SCHEMAS_DIR = path_1.default.resolve(__dirname, "../../../schema");
9
- exports.EXAMPLES_DIR = path_1.default.resolve(__dirname, "../../../example");
10
- exports.PROPERTIES_MANIFEST_PATH = path_1.default.resolve(__dirname, "../../../manifest/properties.yaml");
@@ -1,3 +0,0 @@
1
- export interface AnyObject {
2
- [key: string]: unknown;
3
- }
@@ -1,2 +0,0 @@
1
- "use strict";
2
- Object.defineProperty(exports, "__esModule", { value: true });
@@ -1,5 +0,0 @@
1
- import { JSONSchema7, JSONSchema7Definition } from "json-schema";
2
- export type JSONSchema = JSONSchema7;
3
- export type JSONSchemaDefinition = JSONSchema7Definition;
4
- export declare function applyPatchWithDotNotation(target: Record<string, unknown>, path: string, patchValue: unknown): void;
5
- export declare function applyPatchTree(schema: Record<string, unknown>, patchNode: Record<string, unknown>, pathPrefix: string[]): void;