@mat3ra/esse 2026.8.17-0 → 2026.8.18-1

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (851) hide show
  1. package/package.json +6 -2
  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/mat3ra_esse-2026.6.30.post0-py3-none-any.whl +0 -0
  12. package/dist/mat3ra_esse-2026.6.30.post0.tar.gz +0 -0
  13. package/docs/README.md +0 -3
  14. package/example/apse/db/materials_project/2025.9.25/summary.json +0 -1172
  15. package/example/apse/db/materials_project/legacy/material.json +0 -234
  16. package/example/apse/db/nist_jarvis/2024.3.13/db_entry.json +0 -91
  17. package/example/apse/file/applications/espresso/7.2/pw.x.json +0 -94
  18. package/example/apse/materials/builders/slab/pymatgen/parameters.json +0 -6
  19. package/example/core/abstract/2d_data.json +0 -19
  20. package/example/core/abstract/2d_plot.json +0 -26
  21. package/example/core/abstract/3d_grid.json +0 -12
  22. package/example/core/abstract/coordinate_3d.json +0 -5
  23. package/example/core/abstract/matrix_3x3.json +0 -17
  24. package/example/core/abstract/vector_2d.json +0 -4
  25. package/example/core/abstract/vector_3d.json +0 -5
  26. package/example/core/abstract/vector_boolean_3d.json +0 -5
  27. package/example/core/primitive/1d_data_series.json +0 -12
  28. package/example/core/primitive/array_of_3_booleans.json +0 -5
  29. package/example/core/primitive/array_of_3_numbers.json +0 -5
  30. package/example/core/primitive/array_of_ids.json +0 -8
  31. package/example/core/primitive/axis.json +0 -4
  32. package/example/core/primitive/scalar.json +0 -3
  33. package/example/core/primitive/string.json +0 -3
  34. package/example/core/reference/experiment/condition.json +0 -12
  35. package/example/core/reference/experiment/location.json +0 -4
  36. package/example/core/reference/experiment.json +0 -22
  37. package/example/core/reference/literature/name.json +0 -5
  38. package/example/core/reference/literature/pages.json +0 -4
  39. package/example/core/reference/literature.json +0 -8
  40. package/example/core/reference/modeling/exabyte.json +0 -7
  41. package/example/core/reference/modeling.json +0 -3
  42. package/example/core/reference.json +0 -3
  43. package/example/core/reusable/atomic_vectors.json +0 -18
  44. package/example/core/reusable/band_gap.json +0 -16
  45. package/example/core/reusable/coordinate_conditions/box.json +0 -13
  46. package/example/core/reusable/coordinate_conditions/cylinder.json +0 -6
  47. package/example/core/reusable/coordinate_conditions/plane.json +0 -9
  48. package/example/core/reusable/coordinate_conditions/sphere.json +0 -4
  49. package/example/core/reusable/coordinate_conditions/triangular_prism.json +0 -11
  50. package/example/core/reusable/energy.json +0 -5
  51. package/example/core/reusable/file_metadata.json +0 -5
  52. package/example/core/reusable/formation_energy_contribution.json +0 -9
  53. package/example/core/reusable/object_storage_container_data.json +0 -8
  54. package/example/element.json +0 -14
  55. package/example/job/compute.json +0 -26
  56. package/example/job.json +0 -26
  57. package/example/material.json +0 -100
  58. package/example/materials_category/compound_pristine_structures/two-dimensional/interface/configuration.json +0 -18
  59. package/example/materials_category/defective_structures/one-dimensional/grain_boundary_linear/configuration.json +0 -16
  60. package/example/materials_category/defective_structures/two-dimensional/adatom/configuration.json +0 -24
  61. package/example/materials_category/defective_structures/two-dimensional/grain_boundary_planar/configuration.json +0 -18
  62. package/example/materials_category/defective_structures/two-dimensional/island/configuration.json +0 -37
  63. package/example/materials_category/defective_structures/two-dimensional/terrace/configuration.json +0 -42
  64. package/example/materials_category/defective_structures/zero-dimensional/point_defect/base_configuration.json +0 -19
  65. package/example/materials_category/defective_structures/zero-dimensional/point_defect/interstitial.json +0 -21
  66. package/example/materials_category/defective_structures/zero-dimensional/point_defect/substitutional.json +0 -21
  67. package/example/materials_category/defective_structures/zero-dimensional/point_defect/vacancy.json +0 -11
  68. package/example/materials_category/pristine_structures/two-dimensional/nanoribbon.json +0 -42
  69. package/example/materials_category/pristine_structures/two-dimensional/nanotape.json +0 -30
  70. package/example/materials_category/pristine_structures/two-dimensional/slab.json +0 -28
  71. package/example/materials_category/pristine_structures/two-dimensional/slab_strained_supercell.json +0 -55
  72. package/example/materials_category/processed_structures/two-dimensional/passivation/configuration.json +0 -45
  73. package/example/materials_category_components/entities/auxiliary/one-dimensional/miller_indices_2d.json +0 -2
  74. package/example/materials_category_components/entities/auxiliary/three-dimensional/supercell_matrix_3d.json +0 -5
  75. package/example/materials_category_components/entities/auxiliary/two-dimensional/miller_indices.json +0 -1
  76. package/example/materials_category_components/entities/auxiliary/two-dimensional/supercell_matrix_2d.json +0 -4
  77. package/example/materials_category_components/entities/auxiliary/two-dimensional/termination.json +0 -4
  78. package/example/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +0 -8
  79. package/example/materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json +0 -11
  80. package/example/materials_category_components/entities/core/three-dimensional/crystal.json +0 -3
  81. package/example/materials_category_components/entities/core/three-dimensional/void.json +0 -8
  82. package/example/materials_category_components/entities/core/two-dimensional/vacuum.json +0 -7
  83. package/example/materials_category_components/entities/core/zero-dimensional/atom.json +0 -3
  84. package/example/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines.json +0 -8
  85. package/example/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines_unique_repeated.json +0 -18
  86. package/example/materials_category_components/entities/reusable/three-dimensional/repetitions.json +0 -3
  87. package/example/materials_category_components/entities/reusable/two-dimensional/slab_stack_configuration.json +0 -22
  88. package/example/materials_category_components/operations/core/combinations/merge.json +0 -11
  89. package/example/materials_category_components/operations/core/combinations/stack.json +0 -21
  90. package/example/materials_category_components/operations/core/modifications/perturb.json +0 -6
  91. package/example/materials_category_components/operations/core/modifications/repeat.json +0 -13
  92. package/example/materials_category_components/operations/core/modifications/strain.json +0 -7
  93. package/example/method/categorized_method.json +0 -47
  94. package/example/method/method_parameters.json +0 -3
  95. package/example/method.json +0 -7
  96. package/example/methods_directory/legacy/localorbital.json +0 -4
  97. package/example/methods_directory/legacy/pseudopotential.json +0 -4
  98. package/example/methods_directory/legacy/regression.json +0 -61
  99. package/example/methods_directory/legacy/unknown.json +0 -4
  100. package/example/methods_directory/mathematical/cg.json +0 -10
  101. package/example/methods_directory/mathematical/regression.json +0 -65
  102. package/example/methods_directory/physical/ao/dunning.json +0 -13
  103. package/example/methods_directory/physical/psp/file.json +0 -68
  104. package/example/methods_directory/physical/psp.json +0 -16
  105. package/example/methods_directory/physical/pw.json +0 -9
  106. package/example/methods_directory/physical/smearing.json +0 -10
  107. package/example/methods_directory/physical/tetrahedron.json +0 -10
  108. package/example/model/categorized_model.json +0 -33
  109. package/example/model/model_parameters.json +0 -7
  110. package/example/model.json +0 -8
  111. package/example/models_category/pb/qm/abin/gw.json +0 -7
  112. package/example/models_category/pb/qm/dft/ksdft.json +0 -6
  113. package/example/models_category/pb/qm/semp.json +0 -5
  114. package/example/models_directory/gga.json +0 -15
  115. package/example/models_directory/gw.json +0 -15
  116. package/example/models_directory/hybrid.json +0 -15
  117. package/example/models_directory/lda.json +0 -15
  118. package/example/models_directory/legacy/dft.json +0 -8
  119. package/example/models_directory/legacy/ml.json +0 -7
  120. package/example/models_directory/legacy/unknown.json +0 -7
  121. package/example/models_directory/re.json +0 -10
  122. package/example/project.json +0 -21
  123. package/example/properties_directory/electronic_configuration.json +0 -4
  124. package/example/properties_directory/elemental/atomic_radius.json +0 -4
  125. package/example/properties_directory/elemental/electronegativity.json +0 -4
  126. package/example/properties_directory/elemental/ionization_potential.json +0 -5
  127. package/example/properties_directory/non-scalar/band_gaps.json +0 -25
  128. package/example/properties_directory/non-scalar/band_structure.json +0 -47
  129. package/example/properties_directory/non-scalar/charge_density_profile.json +0 -22
  130. package/example/properties_directory/non-scalar/density_of_states.json +0 -55
  131. package/example/properties_directory/non-scalar/dielectric_tensor.json +0 -133
  132. package/example/properties_directory/non-scalar/file_content.json +0 -8
  133. package/example/properties_directory/non-scalar/formation_energy_contributions.json +0 -32
  134. package/example/properties_directory/non-scalar/hubbard_u.json +0 -24
  135. package/example/properties_directory/non-scalar/hubbard_v.json +0 -22
  136. package/example/properties_directory/non-scalar/hubbard_v_nn.json +0 -24
  137. package/example/properties_directory/non-scalar/phonon_dispersions.json +0 -41
  138. package/example/properties_directory/non-scalar/phonon_dos.json +0 -37
  139. package/example/properties_directory/non-scalar/potential_profile.json +0 -32
  140. package/example/properties_directory/non-scalar/reaction_energy_profile.json +0 -30
  141. package/example/properties_directory/non-scalar/stress_tensor.json +0 -21
  142. package/example/properties_directory/non-scalar/total_energy_contributions.json +0 -44
  143. package/example/properties_directory/non-scalar/vibrational_spectrum.json +0 -25
  144. package/example/properties_directory/non-scalar/wavefunction_amplitude.json +0 -41
  145. package/example/properties_directory/scalar/defect_formation_energy.json +0 -5
  146. package/example/properties_directory/scalar/electron_affinity.json +0 -5
  147. package/example/properties_directory/scalar/fermi_energy.json +0 -5
  148. package/example/properties_directory/scalar/formation_energy.json +0 -5
  149. package/example/properties_directory/scalar/interfacial_energy.json +0 -5
  150. package/example/properties_directory/scalar/ionization_potential.json +0 -5
  151. package/example/properties_directory/scalar/pressure.json +0 -5
  152. package/example/properties_directory/scalar/reaction_energy_barrier.json +0 -5
  153. package/example/properties_directory/scalar/surface_energy.json +0 -5
  154. package/example/properties_directory/scalar/thermal_correction_to_energy.json +0 -5
  155. package/example/properties_directory/scalar/thermal_correction_to_enthalpy.json +0 -5
  156. package/example/properties_directory/scalar/total_energy.json +0 -5
  157. package/example/properties_directory/scalar/total_force.json +0 -5
  158. package/example/properties_directory/scalar/valence_band_offset.json +0 -5
  159. package/example/properties_directory/scalar/zero_point_energy.json +0 -5
  160. package/example/properties_directory/structural/atomic_forces.json +0 -22
  161. package/example/properties_directory/structural/basis/atomic_constraints_property.json +0 -21
  162. package/example/properties_directory/structural/basis/atomic_coordinate.json +0 -8
  163. package/example/properties_directory/structural/basis/atomic_coordinates.json +0 -18
  164. package/example/properties_directory/structural/basis/atomic_element.json +0 -4
  165. package/example/properties_directory/structural/basis/atomic_elements.json +0 -10
  166. package/example/properties_directory/structural/basis/atomic_label.json +0 -4
  167. package/example/properties_directory/structural/basis/atomic_labels.json +0 -10
  168. package/example/properties_directory/structural/basis/bonds.json +0 -24
  169. package/example/properties_directory/structural/basis.json +0 -19
  170. package/example/properties_directory/structural/density.json +0 -5
  171. package/example/properties_directory/structural/elemental_ratio.json +0 -5
  172. package/example/properties_directory/structural/inchi.json +0 -4
  173. package/example/properties_directory/structural/inchi_key.json +0 -4
  174. package/example/properties_directory/structural/lattice/vectors.json +0 -19
  175. package/example/properties_directory/structural/lattice.json +0 -17
  176. package/example/properties_directory/structural/magnetic_moments.json +0 -22
  177. package/example/properties_directory/structural/molecular_pattern.json +0 -71
  178. package/example/properties_directory/structural/p-norm.json +0 -5
  179. package/example/properties_directory/structural/symmetry.json +0 -9
  180. package/example/properties_directory/structural/volume.json +0 -5
  181. package/example/properties_directory/workflow/convergence/electronic.json +0 -16
  182. package/example/properties_directory/workflow/convergence/ionic.json +0 -21
  183. package/example/properties_directory/workflow/convergence/kpoint.json +0 -22
  184. package/example/property/holder.json +0 -30
  185. package/example/software/application.json +0 -9
  186. package/example/software/executable.json +0 -19
  187. package/example/software/flavor.json +0 -16
  188. package/example/software/template.json +0 -12
  189. package/example/software_directory/modeling/espresso/arguments.json +0 -5
  190. package/example/software_directory/modeling/espresso.json +0 -7
  191. package/example/software_directory/modeling/nwchem.json +0 -8
  192. package/example/software_directory/modeling/unit/execution.json +0 -30
  193. package/example/software_directory/modeling/vasp.json +0 -7
  194. package/example/software_directory/scripting/jupyter-lab.json +0 -9
  195. package/example/software_directory/scripting/python.json +0 -9
  196. package/example/software_directory/scripting/shell.json +0 -9
  197. package/example/software_directory/scripting/unit/execution.json +0 -31
  198. package/example/system/_material.json +0 -5
  199. package/example/system/_parent_job.json +0 -5
  200. package/example/system/_project.json +0 -5
  201. package/example/system/consistency_check.json +0 -6
  202. package/example/system/creator.json +0 -5
  203. package/example/system/entity_reference.json +0 -5
  204. package/example/system/file_source.json +0 -6
  205. package/example/system/iframe_message.json +0 -9
  206. package/example/system/message.json +0 -14
  207. package/example/system/owner.json +0 -5
  208. package/example/system/runtime_items.json +0 -14
  209. package/example/workflow/subworkflow.json +0 -18
  210. package/example/workflow/unit/assignment.json +0 -23
  211. package/example/workflow/unit/condition.json +0 -26
  212. package/example/workflow/unit/execution.json +0 -43
  213. package/example/workflow/unit/input/_inputItemScope.json +0 -4
  214. package/example/workflow/unit/io/api.json +0 -32
  215. package/example/workflow/unit/io/db_collection.json +0 -5
  216. package/example/workflow/unit/io/db_ids.json +0 -6
  217. package/example/workflow/unit/io/object_storage.json +0 -9
  218. package/example/workflow/unit/io.json +0 -21
  219. package/example/workflow/unit/map.json +0 -20
  220. package/example/workflow/unit/reduce.json +0 -20
  221. package/example/workflow/unit/runtime/runtime_items.json +0 -14
  222. package/example/workflow.json +0 -40
  223. package/manifest/dft_unit_functionals.yaml +0 -252
  224. package/manifest/functional_lookup_table.yaml +0 -637
  225. package/manifest/models.yaml +0 -290
  226. package/manifest/properties.yaml +0 -334
  227. package/npmignore +0 -5
  228. package/schema/apse/db/materials_project/2025.9.25/summary.json +0 -1265
  229. package/schema/apse/db/materials_project/legacy/material.json +0 -297
  230. package/schema/apse/db/nist_jarvis/2024.3.13/atoms.json +0 -54
  231. package/schema/apse/db/nist_jarvis/2024.3.13/db_entry.json +0 -17
  232. package/schema/apse/db/third_party_sources.json +0 -21
  233. package/schema/apse/file/applications/espresso/7.2/pw.x/atomic_positions.json +0 -66
  234. package/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json +0 -35
  235. package/schema/apse/file/applications/espresso/7.2/pw.x/cell.json +0 -89
  236. package/schema/apse/file/applications/espresso/7.2/pw.x/cell_parameters.json +0 -36
  237. package/schema/apse/file/applications/espresso/7.2/pw.x/control.json +0 -181
  238. package/schema/apse/file/applications/espresso/7.2/pw.x/electrons.json +0 -157
  239. package/schema/apse/file/applications/espresso/7.2/pw.x/hubbard.json +0 -219
  240. package/schema/apse/file/applications/espresso/7.2/pw.x/ions.json +0 -216
  241. package/schema/apse/file/applications/espresso/7.2/pw.x/k_points.json +0 -87
  242. package/schema/apse/file/applications/espresso/7.2/pw.x/system.json +0 -652
  243. package/schema/apse/file/applications/espresso/7.2/pw.x.json +0 -53
  244. package/schema/apse/materials/builders/slab/pymatgen/parameters.json +0 -33
  245. package/schema/compute/nodes/base.json +0 -57
  246. package/schema/compute/nodes/cluster.json +0 -29
  247. package/schema/compute/queue.json +0 -69
  248. package/schema/context_provider.json +0 -39
  249. package/schema/context_providers_directory/boundary_conditions_data_provider.json +0 -22
  250. package/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json +0 -69
  251. package/schema/context_providers_directory/by_application/qe_neb_context_provider.json +0 -50
  252. package/schema/context_providers_directory/by_application/qe_pwx_base_context_provider.json +0 -42
  253. package/schema/context_providers_directory/by_application/qe_pwx_context_provider.json +0 -35
  254. package/schema/context_providers_directory/by_application/vasp_context_provider.json +0 -29
  255. package/schema/context_providers_directory/by_application/vasp_neb_context_provider.json +0 -37
  256. package/schema/context_providers_directory/collinear_magnetization_context_provider.json +0 -49
  257. package/schema/context_providers_directory/enum.json +0 -62
  258. package/schema/context_providers_directory/hubbard_j_context_provider.json +0 -36
  259. package/schema/context_providers_directory/hubbard_legacy_context_provider.json +0 -26
  260. package/schema/context_providers_directory/hubbard_u_context_provider.json +0 -24
  261. package/schema/context_providers_directory/hubbard_v_context_provider.json +0 -41
  262. package/schema/context_providers_directory/ion_dynamics_context_provider.json +0 -25
  263. package/schema/context_providers_directory/ml_settings_context_provider.json +0 -20
  264. package/schema/context_providers_directory/ml_train_test_split_context_provider.json +0 -14
  265. package/schema/context_providers_directory/neb_data_provider.json +0 -12
  266. package/schema/context_providers_directory/non_collinear_magnetization_context_provider.json +0 -117
  267. package/schema/context_providers_directory/planewave_cutoffs_context_provider.json +0 -15
  268. package/schema/context_providers_directory/points_grid_data_provider.json +0 -63
  269. package/schema/context_providers_directory/points_path_data_provider.json +0 -23
  270. package/schema/context_providers_directory/points_path_data_provider_rendering.json +0 -32
  271. package/schema/core/abstract/2d_data.json +0 -32
  272. package/schema/core/abstract/2d_plot.json +0 -25
  273. package/schema/core/abstract/3d_grid.json +0 -18
  274. package/schema/core/abstract/coordinate_2d.json +0 -11
  275. package/schema/core/abstract/coordinate_3d.json +0 -10
  276. package/schema/core/abstract/matrix_3x3.json +0 -11
  277. package/schema/core/abstract/vector_2d.json +0 -10
  278. package/schema/core/abstract/vector_3d.json +0 -10
  279. package/schema/core/abstract/vector_boolean_3d.json +0 -10
  280. package/schema/core/primitive/1d_data_series.json +0 -13
  281. package/schema/core/primitive/array_of_2_numbers.json +0 -11
  282. package/schema/core/primitive/array_of_3_booleans.json +0 -11
  283. package/schema/core/primitive/array_of_3_integers.json +0 -11
  284. package/schema/core/primitive/array_of_3_numbers.json +0 -11
  285. package/schema/core/primitive/array_of_ids.json +0 -10
  286. package/schema/core/primitive/array_of_strings.json +0 -11
  287. package/schema/core/primitive/axis.json +0 -19
  288. package/schema/core/primitive/axis_3d_names_enum.json +0 -12
  289. package/schema/core/primitive/group_info.json +0 -16
  290. package/schema/core/primitive/integer_one_or_zero.json +0 -8
  291. package/schema/core/primitive/integer_positive_single_digit.json +0 -8
  292. package/schema/core/primitive/linked_list/base_node.json +0 -34
  293. package/schema/core/primitive/linked_list/named_node.json +0 -14
  294. package/schema/core/primitive/linked_list/named_node_in_group.json +0 -14
  295. package/schema/core/primitive/linked_list/node_with_type.json +0 -16
  296. package/schema/core/primitive/linked_list.json +0 -24
  297. package/schema/core/primitive/object_with_id.json +0 -17
  298. package/schema/core/primitive/object_with_id_and_value.json +0 -22
  299. package/schema/core/primitive/scalar.json +0 -14
  300. package/schema/core/primitive/slugified_entry.json +0 -21
  301. package/schema/core/primitive/slugified_entry_or_slug.json +0 -14
  302. package/schema/core/primitive/string.json +0 -14
  303. package/schema/core/reference/exabyte.json +0 -19
  304. package/schema/core/reference/experiment/condition.json +0 -31
  305. package/schema/core/reference/experiment/location.json +0 -20
  306. package/schema/core/reference/experiment.json +0 -59
  307. package/schema/core/reference/literature/name.json +0 -24
  308. package/schema/core/reference/literature/pages.json +0 -17
  309. package/schema/core/reference/literature.json +0 -83
  310. package/schema/core/reference/modeling/exabyte.json +0 -31
  311. package/schema/core/reference/modeling.json +0 -10
  312. package/schema/core/reference.json +0 -16
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  670. package/schema/properties_directory/structural/basis/atomic_elements.json +0 -10
  671. package/schema/properties_directory/structural/basis/atomic_label.json +0 -29
  672. package/schema/properties_directory/structural/basis/atomic_labels.json +0 -10
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  685. package/schema/properties_directory/structural/lattice/units/length_enum.json +0 -10
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  689. package/schema/properties_directory/structural/lattice.json +0 -49
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  713. package/schema/software/template.json +0 -14
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  715. package/schema/software_directory/modeling/deepmd.json +0 -35
  716. package/schema/software_directory/modeling/espresso/arguments.json +0 -44
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  723. package/schema/software_directory/scripting/python.json +0 -52
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  832. package/src/js/esse/JSONSchemasGenerator.ts +0 -105
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package/package.json CHANGED
@@ -1,6 +1,6 @@
1
1
  {
2
2
  "name": "@mat3ra/esse",
3
- "version": "2026.8.17-0",
3
+ "version": "2026.8.18-1",
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",
@@ -13,13 +13,17 @@
13
13
  "lint:fix": "eslint --fix --cache src/js && prettier --write src/js",
14
14
  "prettier": "prettier --check src/js",
15
15
  "prepare": "husky install || exit 0",
16
- "set-schema-ids": "ts-node set_schema_ids.ts"
16
+ "set-schema-ids": "ts-node set_schema_ids.ts",
17
+ "prepublishOnly": "npm run transpile-and-build-assets"
17
18
  },
18
19
  "repository": {
19
20
  "type": "git",
20
21
  "url": "https://github.com/mat3ra/esse.git"
21
22
  },
22
23
  "main": "dist/js/esse/index.js",
24
+ "files": [
25
+ "dist"
26
+ ],
23
27
  "author": "Mat3ra.com",
24
28
  "email": "info@mat3ra.com",
25
29
  "bugs": {
package/.babelrc DELETED
@@ -1,10 +0,0 @@
1
- {
2
- "presets": [
3
- "@babel/preset-env"
4
- ],
5
- "plugins": [
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- [
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- "@babel/plugin-proposal-class-properties"
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- ]
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- ]
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- }
@@ -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`);
package/docs/README.md DELETED
@@ -1,3 +0,0 @@
1
- # Overview
2
-
3
- This folder is used for the fully-built (without "$ref", "$allOf", "include()" statements) JSON assets and is populated by the [build_schemas.js](../build_schemas.js) (with and appropriate flag).