@mat3ra/esse 2024.3.22-0 → 2024.3.25-0

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 (564) hide show
  1. package/{build_schemas.js → build_schemas.ts} +3 -2
  2. package/dist/js/utils/ajv.js +4 -0
  3. package/package.json +26 -29
  4. package/schema/system/timestampable.json +2 -16
  5. package/src/js/utils/ajv.ts +5 -1
  6. package/tsconfig-transpile.json +3 -0
  7. package/tsconfig.json +1 -5
  8. package/dist/js/example/3pse/db/nist_jarvis/2024.3.13/db_entry.json +0 -91
  9. package/dist/js/example/3pse/file/applications/espresso/7.2/pw.x.json +0 -94
  10. package/dist/js/example/core/abstract/2d_data.json +0 -19
  11. package/dist/js/example/core/abstract/2d_plot.json +0 -26
  12. package/dist/js/example/core/abstract/3d_grid.json +0 -12
  13. package/dist/js/example/core/abstract/3d_tensor.json +0 -17
  14. package/dist/js/example/core/abstract/3d_vector_basis.json +0 -17
  15. package/dist/js/example/core/abstract/point.json +0 -5
  16. package/dist/js/example/core/abstract/vector.json +0 -5
  17. package/dist/js/example/core/primitive/1d_data_series.json +0 -12
  18. package/dist/js/example/core/primitive/3d_lattice.json +0 -8
  19. package/dist/js/example/core/primitive/array_of_3_booleans.json +0 -5
  20. package/dist/js/example/core/primitive/array_of_3_numbers.json +0 -5
  21. package/dist/js/example/core/primitive/array_of_ids.json +0 -8
  22. package/dist/js/example/core/primitive/axis.json +0 -4
  23. package/dist/js/example/core/primitive/scalar.json +0 -3
  24. package/dist/js/example/core/primitive/string.json +0 -3
  25. package/dist/js/example/core/reference/experiment/condition.json +0 -12
  26. package/dist/js/example/core/reference/experiment/location.json +0 -4
  27. package/dist/js/example/core/reference/experiment.json +0 -38
  28. package/dist/js/example/core/reference/literature/name.json +0 -5
  29. package/dist/js/example/core/reference/literature/pages.json +0 -4
  30. package/dist/js/example/core/reference/literature.json +0 -10
  31. package/dist/js/example/core/reference/modeling/exabyte.json +0 -9
  32. package/dist/js/example/core/reference/modeling.json +0 -9
  33. package/dist/js/example/core/reference.json +0 -9
  34. package/dist/js/example/core/reusable/atomic_vectors.json +0 -18
  35. package/dist/js/example/core/reusable/band_gap.json +0 -16
  36. package/dist/js/example/core/reusable/energy.json +0 -5
  37. package/dist/js/example/core/reusable/file_metadata.json +0 -5
  38. package/dist/js/example/core/reusable/object_storage_container_data.json +0 -8
  39. package/dist/js/example/element.json +0 -17
  40. package/dist/js/example/job/compute.json +0 -26
  41. package/dist/js/example/job.json +0 -183
  42. package/dist/js/example/material.json +0 -128
  43. package/dist/js/example/method/categorized_method.json +0 -47
  44. package/dist/js/example/method/method_parameters.json +0 -3
  45. package/dist/js/example/method.json +0 -7
  46. package/dist/js/example/methods_directory/legacy/localorbital.json +0 -4
  47. package/dist/js/example/methods_directory/legacy/pseudopotential.json +0 -4
  48. package/dist/js/example/methods_directory/legacy/regression.json +0 -61
  49. package/dist/js/example/methods_directory/legacy/unknown.json +0 -4
  50. package/dist/js/example/methods_directory/mathematical/cg.json +0 -10
  51. package/dist/js/example/methods_directory/mathematical/regression.json +0 -65
  52. package/dist/js/example/methods_directory/physical/ao/dunning.json +0 -13
  53. package/dist/js/example/methods_directory/physical/psp/file.json +0 -54
  54. package/dist/js/example/methods_directory/physical/psp.json +0 -67
  55. package/dist/js/example/methods_directory/physical/pw.json +0 -9
  56. package/dist/js/example/methods_directory/physical/smearing.json +0 -10
  57. package/dist/js/example/methods_directory/physical/tetrahedron.json +0 -10
  58. package/dist/js/example/model/categorized_model.json +0 -77
  59. package/dist/js/example/model/model_parameters.json +0 -7
  60. package/dist/js/example/model.json +0 -11
  61. package/dist/js/example/models_category/pb/qm/abin/gw.json +0 -7
  62. package/dist/js/example/models_category/pb/qm/dft/ksdft.json +0 -6
  63. package/dist/js/example/models_category/pb/qm/semp.json +0 -5
  64. package/dist/js/example/models_directory/gga.json +0 -15
  65. package/dist/js/example/models_directory/gw.json +0 -15
  66. package/dist/js/example/models_directory/hybrid.json +0 -15
  67. package/dist/js/example/models_directory/lda.json +0 -15
  68. package/dist/js/example/models_directory/legacy/dft.json +0 -12
  69. package/dist/js/example/models_directory/legacy/ml.json +0 -11
  70. package/dist/js/example/models_directory/legacy/unknown.json +0 -11
  71. package/dist/js/example/models_directory/re.json +0 -10
  72. package/dist/js/example/project.json +0 -25
  73. package/dist/js/example/properties_directory/electronic_configuration.json +0 -4
  74. package/dist/js/example/properties_directory/elemental/atomic_radius.json +0 -4
  75. package/dist/js/example/properties_directory/elemental/electronegativity.json +0 -4
  76. package/dist/js/example/properties_directory/elemental/ionization_potential.json +0 -4
  77. package/dist/js/example/properties_directory/non_scalar/band_gaps.json +0 -25
  78. package/dist/js/example/properties_directory/non_scalar/band_structure.json +0 -47
  79. package/dist/js/example/properties_directory/non_scalar/charge_density_profile.json +0 -22
  80. package/dist/js/example/properties_directory/non_scalar/density_of_states.json +0 -55
  81. package/dist/js/example/properties_directory/non_scalar/dielectric_tensor.json +0 -133
  82. package/dist/js/example/properties_directory/non_scalar/file_content.json +0 -13
  83. package/dist/js/example/properties_directory/non_scalar/hubbard_u.json +0 -24
  84. package/dist/js/example/properties_directory/non_scalar/hubbard_v.json +0 -22
  85. package/dist/js/example/properties_directory/non_scalar/hubbard_v_nn.json +0 -24
  86. package/dist/js/example/properties_directory/non_scalar/phonon_dispersions.json +0 -41
  87. package/dist/js/example/properties_directory/non_scalar/phonon_dos.json +0 -37
  88. package/dist/js/example/properties_directory/non_scalar/potential_profile.json +0 -32
  89. package/dist/js/example/properties_directory/non_scalar/reaction_energy_profile.json +0 -30
  90. package/dist/js/example/properties_directory/non_scalar/stress_tensor.json +0 -21
  91. package/dist/js/example/properties_directory/non_scalar/total_energy_contributions.json +0 -44
  92. package/dist/js/example/properties_directory/non_scalar/vibrational_spectrum.json +0 -25
  93. package/dist/js/example/properties_directory/scalar/electron_affinity.json +0 -5
  94. package/dist/js/example/properties_directory/scalar/fermi_energy.json +0 -5
  95. package/dist/js/example/properties_directory/scalar/formation_energy.json +0 -5
  96. package/dist/js/example/properties_directory/scalar/ionization_potential.json +0 -5
  97. package/dist/js/example/properties_directory/scalar/pressure.json +0 -5
  98. package/dist/js/example/properties_directory/scalar/reaction_energy_barrier.json +0 -5
  99. package/dist/js/example/properties_directory/scalar/surface_energy.json +0 -5
  100. package/dist/js/example/properties_directory/scalar/total_energy.json +0 -5
  101. package/dist/js/example/properties_directory/scalar/total_force.json +0 -5
  102. package/dist/js/example/properties_directory/scalar/valence_band_offset.json +0 -5
  103. package/dist/js/example/properties_directory/scalar/zero_point_energy.json +0 -5
  104. package/dist/js/example/properties_directory/structural/atomic_forces.json +0 -22
  105. package/dist/js/example/properties_directory/structural/basis/atomic_constraints.json +0 -21
  106. package/dist/js/example/properties_directory/structural/basis/atomic_coordinate.json +0 -8
  107. package/dist/js/example/properties_directory/structural/basis/atomic_coordinates.json +0 -21
  108. package/dist/js/example/properties_directory/structural/basis/atomic_element.json +0 -4
  109. package/dist/js/example/properties_directory/structural/basis/bonds.json +0 -24
  110. package/dist/js/example/properties_directory/structural/basis.json +0 -46
  111. package/dist/js/example/properties_directory/structural/density.json +0 -5
  112. package/dist/js/example/properties_directory/structural/elemental_ratio.json +0 -5
  113. package/dist/js/example/properties_directory/structural/inchi.json +0 -4
  114. package/dist/js/example/properties_directory/structural/inchi_key.json +0 -4
  115. package/dist/js/example/properties_directory/structural/lattice/lattice_bravais.json +0 -13
  116. package/dist/js/example/properties_directory/structural/lattice/lattice_vectors.json +0 -19
  117. package/dist/js/example/properties_directory/structural/lattice.json +0 -33
  118. package/dist/js/example/properties_directory/structural/magnetic_moments.json +0 -22
  119. package/dist/js/example/properties_directory/structural/molecular_pattern.json +0 -71
  120. package/dist/js/example/properties_directory/structural/p_norm.json +0 -5
  121. package/dist/js/example/properties_directory/structural/symmetry.json +0 -9
  122. package/dist/js/example/properties_directory/structural/volume.json +0 -5
  123. package/dist/js/example/properties_directory/workflow/convergence/electronic.json +0 -15
  124. package/dist/js/example/properties_directory/workflow/convergence/ionic.json +0 -20
  125. package/dist/js/example/properties_directory/workflow/convergence/kpoint.json +0 -22
  126. package/dist/js/example/property/base.json +0 -31
  127. package/dist/js/example/software/application.json +0 -7
  128. package/dist/js/example/software/executable.json +0 -20
  129. package/dist/js/example/software/flavor.json +0 -9
  130. package/dist/js/example/software/template.json +0 -14
  131. package/dist/js/example/software_directory/ml/exabyteml.json +0 -6
  132. package/dist/js/example/software_directory/ml/unit/execution/evaluate/cross_validate.json +0 -20
  133. package/dist/js/example/software_directory/ml/unit/execution/initialize.json +0 -23
  134. package/dist/js/example/software_directory/ml/unit/execution/score.json +0 -18
  135. package/dist/js/example/software_directory/ml/unit/execution/train.json +0 -29
  136. package/dist/js/example/software_directory/ml/unit/processing/data_transformation/manipulation.json +0 -14
  137. package/dist/js/example/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -26
  138. package/dist/js/example/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -13
  139. package/dist/js/example/software_directory/modeling/espresso/arguments.json +0 -5
  140. package/dist/js/example/software_directory/modeling/espresso.json +0 -6
  141. package/dist/js/example/software_directory/modeling/nwchem.json +0 -6
  142. package/dist/js/example/software_directory/modeling/unit/execution.json +0 -19
  143. package/dist/js/example/software_directory/modeling/vasp.json +0 -6
  144. package/dist/js/example/software_directory/scripting/jupyter_lab.json +0 -8
  145. package/dist/js/example/software_directory/scripting/python.json +0 -8
  146. package/dist/js/example/software_directory/scripting/shell.json +0 -8
  147. package/dist/js/example/software_directory/scripting/unit/execution.json +0 -22
  148. package/dist/js/example/system/_material.json +0 -5
  149. package/dist/js/example/system/_parent_job.json +0 -5
  150. package/dist/js/example/system/_project.json +0 -5
  151. package/dist/js/example/system/consistency_check.json +0 -6
  152. package/dist/js/example/system/creator.json +0 -5
  153. package/dist/js/example/system/entity_reference.json +0 -5
  154. package/dist/js/example/system/file_source.json +0 -6
  155. package/dist/js/example/system/iframe_message.json +0 -9
  156. package/dist/js/example/system/message.json +0 -16
  157. package/dist/js/example/system/owner.json +0 -5
  158. package/dist/js/example/workflow/subworkflow.json +0 -93
  159. package/dist/js/example/workflow/unit/assignment.json +0 -19
  160. package/dist/js/example/workflow/unit/condition.json +0 -22
  161. package/dist/js/example/workflow/unit/execution.json +0 -66
  162. package/dist/js/example/workflow/unit/input/_inputItemScope.json +0 -4
  163. package/dist/js/example/workflow/unit/io/api.json +0 -31
  164. package/dist/js/example/workflow/unit/io/db.json +0 -15
  165. package/dist/js/example/workflow/unit/io/object_storage.json +0 -12
  166. package/dist/js/example/workflow/unit/io.json +0 -41
  167. package/dist/js/example/workflow/unit/map.json +0 -16
  168. package/dist/js/example/workflow/unit/processing.json +0 -13
  169. package/dist/js/example/workflow/unit/reduce.json +0 -16
  170. package/dist/js/example/workflow/unit/runtime/runtime_items.json +0 -14
  171. package/dist/js/example/workflow.json +0 -129
  172. package/dist/js/schema/3pse/db/nist_jarvis/2024.3.13/atoms.json +0 -79
  173. package/dist/js/schema/3pse/db/nist_jarvis/2024.3.13/db_entry.json +0 -91
  174. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_positions.json +0 -72
  175. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_species.json +0 -30
  176. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell.json +0 -89
  177. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell_parameters.json +0 -54
  178. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/control.json +0 -181
  179. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/electrons.json +0 -163
  180. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json +0 -219
  181. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/ions.json +0 -216
  182. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/k_points.json +0 -87
  183. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/system.json +0 -652
  184. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x.json +0 -1776
  185. package/dist/js/schema/core/abstract/2d_data.json +0 -31
  186. package/dist/js/schema/core/abstract/2d_plot.json +0 -74
  187. package/dist/js/schema/core/abstract/3d_grid.json +0 -32
  188. package/dist/js/schema/core/abstract/3d_tensor.json +0 -18
  189. package/dist/js/schema/core/abstract/3d_vector_basis.json +0 -43
  190. package/dist/js/schema/core/abstract/point.json +0 -11
  191. package/dist/js/schema/core/abstract/vector.json +0 -27
  192. package/dist/js/schema/core/primitive/1d_data_series.json +0 -16
  193. package/dist/js/schema/core/primitive/3d_lattice.json +0 -40
  194. package/dist/js/schema/core/primitive/array_of_3_booleans.json +0 -11
  195. package/dist/js/schema/core/primitive/array_of_3_numbers.json +0 -11
  196. package/dist/js/schema/core/primitive/array_of_ids.json +0 -16
  197. package/dist/js/schema/core/primitive/array_of_strings.json +0 -11
  198. package/dist/js/schema/core/primitive/axis.json +0 -19
  199. package/dist/js/schema/core/primitive/group_info.json +0 -16
  200. package/dist/js/schema/core/primitive/integer_one_or_zero.json +0 -8
  201. package/dist/js/schema/core/primitive/linked_list/base_node.json +0 -36
  202. package/dist/js/schema/core/primitive/linked_list/named_node.json +0 -40
  203. package/dist/js/schema/core/primitive/linked_list/named_node_in_group.json +0 -48
  204. package/dist/js/schema/core/primitive/linked_list/node_with_type.json +0 -39
  205. package/dist/js/schema/core/primitive/linked_list.json +0 -171
  206. package/dist/js/schema/core/primitive/scalar.json +0 -14
  207. package/dist/js/schema/core/primitive/slugified_entry.json +0 -21
  208. package/dist/js/schema/core/primitive/slugified_entry_or_slug.json +0 -31
  209. package/dist/js/schema/core/primitive/string.json +0 -14
  210. package/dist/js/schema/core/reference/exabyte.json +0 -19
  211. package/dist/js/schema/core/reference/experiment/condition.json +0 -31
  212. package/dist/js/schema/core/reference/experiment/location.json +0 -20
  213. package/dist/js/schema/core/reference/experiment.json +0 -249
  214. package/dist/js/schema/core/reference/literature/name.json +0 -24
  215. package/dist/js/schema/core/reference/literature/pages.json +0 -17
  216. package/dist/js/schema/core/reference/literature.json +0 -131
  217. package/dist/js/schema/core/reference/modeling/exabyte.json +0 -46
  218. package/dist/js/schema/core/reference/modeling.json +0 -52
  219. package/dist/js/schema/core/reference.json +0 -436
  220. package/dist/js/schema/core/reusable/atomic_data/per_orbital.json +0 -22
  221. package/dist/js/schema/core/reusable/atomic_data/per_orbital_pair.json +0 -39
  222. package/dist/js/schema/core/reusable/atomic_data/value_number.json +0 -13
  223. package/dist/js/schema/core/reusable/atomic_data/value_string.json +0 -13
  224. package/dist/js/schema/core/reusable/atomic_data_per_orbital_numeric.json +0 -26
  225. package/dist/js/schema/core/reusable/atomic_data_per_orbital_pair_numeric.json +0 -43
  226. package/dist/js/schema/core/reusable/atomic_orbital.json +0 -32
  227. package/dist/js/schema/core/reusable/atomic_scalars.json +0 -29
  228. package/dist/js/schema/core/reusable/atomic_strings.json +0 -19
  229. package/dist/js/schema/core/reusable/atomic_vectors.json +0 -42
  230. package/dist/js/schema/core/reusable/band_gap.json +0 -64
  231. package/dist/js/schema/core/reusable/categories.json +0 -159
  232. package/dist/js/schema/core/reusable/category_path.json +0 -7
  233. package/dist/js/schema/core/reusable/dielectric_tensor_component.json +0 -46
  234. package/dist/js/schema/core/reusable/energy.json +0 -39
  235. package/dist/js/schema/core/reusable/file_metadata.json +0 -21
  236. package/dist/js/schema/core/reusable/frequency_function_matrix.json +0 -30
  237. package/dist/js/schema/core/reusable/object_storage_container_data.json +0 -32
  238. package/dist/js/schema/definitions/units.json +0 -103
  239. package/dist/js/schema/element.json +0 -103
  240. package/dist/js/schema/in_memory_entity/base.json +0 -65
  241. package/dist/js/schema/in_memory_entity/defaultable.json +0 -70
  242. package/dist/js/schema/in_memory_entity/named.json +0 -69
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  245. package/dist/js/schema/in_memory_entity/named_defaultable_runtime_items.json +0 -194
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  247. package/dist/js/schema/job/compute.json +0 -178
  248. package/dist/js/schema/job.json +0 -6866
  249. package/dist/js/schema/material/conventional.json +0 -11
  250. package/dist/js/schema/material.json +0 -645
  251. package/dist/js/schema/method/categorized_method.json +0 -221
  252. package/dist/js/schema/method/method_parameters.json +0 -47
  253. package/dist/js/schema/method/unit_method.json +0 -191
  254. package/dist/js/schema/method.json +0 -28
  255. package/dist/js/schema/methods_category/mathematical/diff/enum_options.json +0 -8
  256. package/dist/js/schema/methods_category/mathematical/diff/fd.json +0 -165
  257. package/dist/js/schema/methods_category/mathematical/diff.json +0 -162
  258. package/dist/js/schema/methods_category/mathematical/discr/enum_options.json +0 -8
  259. package/dist/js/schema/methods_category/mathematical/discr/mesh/enum_options.json +0 -18
  260. package/dist/js/schema/methods_category/mathematical/discr/mesh/hybrid.json +0 -168
  261. package/dist/js/schema/methods_category/mathematical/discr/mesh/nstruct.json +0 -168
  262. package/dist/js/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json +0 -171
  263. package/dist/js/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json +0 -8
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  267. package/dist/js/schema/methods_category/mathematical/enum_options.json +0 -45
  268. package/dist/js/schema/methods_category/mathematical/fapprx/basisexp.json +0 -165
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  276. package/dist/js/schema/methods_category/mathematical/intgr/analytic/enum_options.json +0 -20
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  279. package/dist/js/schema/methods_category/mathematical/intgr/diffeq/enum_options.json +0 -13
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  563. package/dist/js/schemas.json +0 -1
  564. package/modules.d.ts +0 -5
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- "title": "slugified entry",
142
- "description": "container for machine- and human-readable identifier",
143
- "type": "object",
144
- "properties": {
145
- "name": {
146
- "description": "descriptive human-readable name of entry",
147
- "type": "string"
148
- },
149
- "slug": {
150
- "description": "machine-readable identifier",
151
- "type": "string"
152
- }
153
- },
154
- "required": [
155
- "name",
156
- "slug"
157
- ]
158
- },
159
- {
160
- "type": "string"
161
- }
162
- ]
163
- }
164
- }
165
- }