@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
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