@mat3ra/esse 2024.4.8-1 → 2024.4.8-2

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 (443) hide show
  1. package/.pre-commit-config.yaml +3 -3
  2. package/package.json +1 -1
  3. package/dist/py/__init__.py +0 -3
  4. package/dist/py/core/__init__.py +0 -3
  5. package/dist/py/core/abstract/2d_data.py +0 -17
  6. package/dist/py/core/abstract/2d_plot.py +0 -34
  7. package/dist/py/core/abstract/3d_grid.py +0 -14
  8. package/dist/py/core/abstract/3d_tensor.py +0 -19
  9. package/dist/py/core/abstract/3d_vector_basis.py +0 -15
  10. package/dist/py/core/abstract/__init__.py +0 -3
  11. package/dist/py/core/abstract/point.py +0 -13
  12. package/dist/py/core/abstract/vector.py +0 -13
  13. package/dist/py/core/primitive/1d_data_series.py +0 -13
  14. package/dist/py/core/primitive/3d_lattice.py +0 -34
  15. package/dist/py/core/primitive/__init__.py +0 -3
  16. package/dist/py/core/primitive/array_of_3_booleans.py +0 -13
  17. package/dist/py/core/primitive/array_of_3_numbers.py +0 -13
  18. package/dist/py/core/primitive/array_of_ids.py +0 -23
  19. package/dist/py/core/primitive/array_of_strings.py +0 -16
  20. package/dist/py/core/primitive/axis.py +0 -20
  21. package/dist/py/core/primitive/group_info.py +0 -20
  22. package/dist/py/core/primitive/integer_one_or_zero.py +0 -11
  23. package/dist/py/core/primitive/linked_list/__init__.py +0 -33
  24. package/dist/py/core/primitive/linked_list/base_node.py +0 -31
  25. package/dist/py/core/primitive/linked_list/named_node.py +0 -35
  26. package/dist/py/core/primitive/linked_list/named_node_in_group.py +0 -43
  27. package/dist/py/core/primitive/linked_list/node_with_type.py +0 -32
  28. package/dist/py/core/primitive/scalar.py +0 -11
  29. package/dist/py/core/primitive/slugified_entry.py +0 -18
  30. package/dist/py/core/primitive/slugified_entry_or_slug.py +0 -27
  31. package/dist/py/core/primitive/string.py +0 -11
  32. package/dist/py/core/reference/__init__.py +0 -260
  33. package/dist/py/core/reference/exabyte.py +0 -24
  34. package/dist/py/core/reference/experiment/__init__.py +0 -150
  35. package/dist/py/core/reference/experiment/condition.py +0 -28
  36. package/dist/py/core/reference/experiment/location.py +0 -18
  37. package/dist/py/core/reference/literature/__init__.py +0 -86
  38. package/dist/py/core/reference/literature/name.py +0 -16
  39. package/dist/py/core/reference/literature/pages.py +0 -14
  40. package/dist/py/core/reference/modeling/__init__.py +0 -49
  41. package/dist/py/core/reference/modeling/exabyte.py +0 -42
  42. package/dist/py/core/reusable/__init__.py +0 -3
  43. package/dist/py/core/reusable/atomic_data/__init__.py +0 -3
  44. package/dist/py/core/reusable/atomic_data/per_orbital.py +0 -21
  45. package/dist/py/core/reusable/atomic_data/per_orbital_pair.py +0 -34
  46. package/dist/py/core/reusable/atomic_data/value_number.py +0 -16
  47. package/dist/py/core/reusable/atomic_data/value_string.py +0 -16
  48. package/dist/py/core/reusable/atomic_data_per_orbital_numeric.py +0 -25
  49. package/dist/py/core/reusable/atomic_data_per_orbital_pair_numeric.py +0 -38
  50. package/dist/py/core/reusable/atomic_orbital.py +0 -20
  51. package/dist/py/core/reusable/atomic_scalars.py +0 -28
  52. package/dist/py/core/reusable/atomic_strings.py +0 -24
  53. package/dist/py/core/reusable/atomic_vectors.py +0 -24
  54. package/dist/py/core/reusable/band_gap.py +0 -42
  55. package/dist/py/core/reusable/categories.py +0 -43
  56. package/dist/py/core/reusable/category_path.py +0 -14
  57. package/dist/py/core/reusable/dielectric_tensor_component.py +0 -31
  58. package/dist/py/core/reusable/energy.py +0 -30
  59. package/dist/py/core/reusable/file_metadata.py +0 -24
  60. package/dist/py/core/reusable/frequency_function_matrix.py +0 -20
  61. package/dist/py/core/reusable/object_storage_container_data.py +0 -36
  62. package/dist/py/definitions/__init__.py +0 -3
  63. package/dist/py/definitions/units.py +0 -13
  64. package/dist/py/element.py +0 -74
  65. package/dist/py/in_memory_entity/__init__.py +0 -3
  66. package/dist/py/in_memory_entity/base.py +0 -58
  67. package/dist/py/in_memory_entity/defaultable.py +0 -62
  68. package/dist/py/in_memory_entity/named.py +0 -62
  69. package/dist/py/in_memory_entity/named_defaultable.py +0 -66
  70. package/dist/py/in_memory_entity/named_defaultable_has_metadata.py +0 -67
  71. package/dist/py/in_memory_entity/named_defaultable_runtime_items.py +0 -89
  72. package/dist/py/job/__init__.py +0 -3006
  73. package/dist/py/job/base.py +0 -287
  74. package/dist/py/job/compute.py +0 -161
  75. package/dist/py/material/__init__.py +0 -420
  76. package/dist/py/material/conventional.py +0 -13
  77. package/dist/py/method/__init__.py +0 -28
  78. package/dist/py/method/categorized_method.py +0 -86
  79. package/dist/py/method/method_parameters.py +0 -48
  80. package/dist/py/method/unit_method.py +0 -70
  81. package/dist/py/methods_category/mathematical/__init__.py +0 -3
  82. package/dist/py/methods_category/mathematical/diff/__init__.py +0 -48
  83. package/dist/py/methods_category/mathematical/diff/enum_options.py +0 -13
  84. package/dist/py/methods_category/mathematical/diff/fd.py +0 -52
  85. package/dist/py/methods_category/mathematical/discr/__init__.py +0 -48
  86. package/dist/py/methods_category/mathematical/discr/enum_options.py +0 -13
  87. package/dist/py/methods_category/mathematical/discr/mesh/__init__.py +0 -52
  88. package/dist/py/methods_category/mathematical/discr/mesh/enum_options.py +0 -13
  89. package/dist/py/methods_category/mathematical/discr/mesh/hybrid.py +0 -56
  90. package/dist/py/methods_category/mathematical/discr/mesh/nstruct.py +0 -56
  91. package/dist/py/methods_category/mathematical/discr/mesh/struct/__init__.py +0 -56
  92. package/dist/py/methods_category/mathematical/discr/mesh/struct/cartesian.py +0 -60
  93. package/dist/py/methods_category/mathematical/discr/mesh/struct/enum_options.py +0 -13
  94. package/dist/py/methods_category/mathematical/enum_options.py +0 -13
  95. package/dist/py/methods_category/mathematical/fapprx/__init__.py +0 -48
  96. package/dist/py/methods_category/mathematical/fapprx/basisexp.py +0 -52
  97. package/dist/py/methods_category/mathematical/fapprx/enum_options.py +0 -13
  98. package/dist/py/methods_category/mathematical/fapprx/ipol/__init__.py +0 -52
  99. package/dist/py/methods_category/mathematical/fapprx/ipol/enum_options.py +0 -13
  100. package/dist/py/methods_category/mathematical/fapprx/ipol/lin.py +0 -56
  101. package/dist/py/methods_category/mathematical/fapprx/ipol/poly.py +0 -56
  102. package/dist/py/methods_category/mathematical/fapprx/ipol/spline.py +0 -56
  103. package/dist/py/methods_category/mathematical/intgr/__init__.py +0 -48
  104. package/dist/py/methods_category/mathematical/intgr/analytic/__init__.py +0 -52
  105. package/dist/py/methods_category/mathematical/intgr/analytic/enum_options.py +0 -13
  106. package/dist/py/methods_category/mathematical/intgr/analytic/volume.py +0 -67
  107. package/dist/py/methods_category/mathematical/intgr/diffeq/__init__.py +0 -52
  108. package/dist/py/methods_category/mathematical/intgr/diffeq/enum_options.py +0 -13
  109. package/dist/py/methods_category/mathematical/intgr/diffeq/order1.py +0 -56
  110. package/dist/py/methods_category/mathematical/intgr/diffeq/order2.py +0 -56
  111. package/dist/py/methods_category/mathematical/intgr/enum_options.py +0 -13
  112. package/dist/py/methods_category/mathematical/intgr/numquad/__init__.py +0 -52
  113. package/dist/py/methods_category/mathematical/intgr/numquad/enum_options.py +0 -13
  114. package/dist/py/methods_category/mathematical/intgr/numquad/gauss.py +0 -56
  115. package/dist/py/methods_category/mathematical/intgr/numquad/newcot.py +0 -56
  116. package/dist/py/methods_category/mathematical/intgr/transf/__init__.py +0 -52
  117. package/dist/py/methods_category/mathematical/intgr/transf/enum_options.py +0 -13
  118. package/dist/py/methods_category/mathematical/intgr/transf/fourier.py +0 -56
  119. package/dist/py/methods_category/mathematical/linalg/__init__.py +0 -48
  120. package/dist/py/methods_category/mathematical/linalg/dcomp.py +0 -52
  121. package/dist/py/methods_category/mathematical/linalg/diag/__init__.py +0 -52
  122. package/dist/py/methods_category/mathematical/linalg/diag/davidson.py +0 -56
  123. package/dist/py/methods_category/mathematical/linalg/diag/enum_options.py +0 -13
  124. package/dist/py/methods_category/mathematical/linalg/enum_options.py +0 -13
  125. package/dist/py/methods_category/mathematical/linalg/lintra.py +0 -52
  126. package/dist/py/methods_category/mathematical/linalg/matf.py +0 -52
  127. package/dist/py/methods_category/mathematical/opt/__init__.py +0 -48
  128. package/dist/py/methods_category/mathematical/opt/diff/__init__.py +0 -52
  129. package/dist/py/methods_category/mathematical/opt/diff/bracket.py +0 -56
  130. package/dist/py/methods_category/mathematical/opt/diff/enum_options.py +0 -13
  131. package/dist/py/methods_category/mathematical/opt/diff/local.py +0 -56
  132. package/dist/py/methods_category/mathematical/opt/diff/order1.py +0 -56
  133. package/dist/py/methods_category/mathematical/opt/diff/order2.py +0 -56
  134. package/dist/py/methods_category/mathematical/opt/diff/ordern/__init__.py +0 -56
  135. package/dist/py/methods_category/mathematical/opt/diff/ordern/cg.py +0 -60
  136. package/dist/py/methods_category/mathematical/opt/diff/ordern/enum_options.py +0 -13
  137. package/dist/py/methods_category/mathematical/opt/enum_options.py +0 -13
  138. package/dist/py/methods_category/mathematical/opt/ndiff/__init__.py +0 -52
  139. package/dist/py/methods_category/mathematical/opt/ndiff/direct.py +0 -56
  140. package/dist/py/methods_category/mathematical/opt/ndiff/enum_options.py +0 -13
  141. package/dist/py/methods_category/mathematical/opt/ndiff/pop.py +0 -56
  142. package/dist/py/methods_category/mathematical/opt/ndiff/stoch.py +0 -56
  143. package/dist/py/methods_category/mathematical/opt/root/__init__.py +0 -52
  144. package/dist/py/methods_category/mathematical/opt/root/bracket.py +0 -56
  145. package/dist/py/methods_category/mathematical/opt/root/enum_options.py +0 -13
  146. package/dist/py/methods_category/mathematical/opt/root/iter.py +0 -56
  147. package/dist/py/methods_category/mathematical/regression.py +0 -54
  148. package/dist/py/methods_category/physical/__init__.py +0 -3
  149. package/dist/py/methods_category/physical/enum_options.py +0 -13
  150. package/dist/py/methods_category/physical/qm/__init__.py +0 -48
  151. package/dist/py/methods_category/physical/qm/enum_options.py +0 -13
  152. package/dist/py/methods_category/physical/qm/wf/__init__.py +0 -52
  153. package/dist/py/methods_category/physical/qm/wf/ao/__init__.py +0 -62
  154. package/dist/py/methods_category/physical/qm/wf/ao/dunning.py +0 -60
  155. package/dist/py/methods_category/physical/qm/wf/ao/other.py +0 -60
  156. package/dist/py/methods_category/physical/qm/wf/ao/pople.py +0 -60
  157. package/dist/py/methods_category/physical/qm/wf/enum_options.py +0 -13
  158. package/dist/py/methods_category/physical/qm/wf/psp.py +0 -63
  159. package/dist/py/methods_category/physical/qm/wf/pw.py +0 -56
  160. package/dist/py/methods_category/physical/qm/wf/smearing.py +0 -63
  161. package/dist/py/methods_category/physical/qm/wf/tetrahedron.py +0 -62
  162. package/dist/py/methods_directory/legacy/__init__.py +0 -3
  163. package/dist/py/methods_directory/legacy/localorbital.py +0 -37
  164. package/dist/py/methods_directory/legacy/pseudopotential.py +0 -40
  165. package/dist/py/methods_directory/legacy/regression.py +0 -118
  166. package/dist/py/methods_directory/legacy/unknown.py +0 -37
  167. package/dist/py/methods_directory/mathematical/__init__.py +0 -3
  168. package/dist/py/methods_directory/mathematical/cg.py +0 -87
  169. package/dist/py/methods_directory/mathematical/davidson.py +0 -83
  170. package/dist/py/methods_directory/mathematical/regression/__init__.py +0 -161
  171. package/dist/py/methods_directory/mathematical/regression/data.py +0 -69
  172. package/dist/py/methods_directory/mathematical/regression/dataset.py +0 -20
  173. package/dist/py/methods_directory/mathematical/regression/kernel_ridge/__init__.py +0 -3
  174. package/dist/py/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py +0 -39
  175. package/dist/py/methods_directory/mathematical/regression/linear/__init__.py +0 -3
  176. package/dist/py/methods_directory/mathematical/regression/linear/data_per_property.py +0 -35
  177. package/dist/py/methods_directory/mathematical/regression/per_feature_item.py +0 -24
  178. package/dist/py/methods_directory/mathematical/regression/precision.py +0 -28
  179. package/dist/py/methods_directory/mathematical/regression/precision_per_property.py +0 -24
  180. package/dist/py/methods_directory/physical/__init__.py +0 -3
  181. package/dist/py/methods_directory/physical/ao/__init__.py +0 -3
  182. package/dist/py/methods_directory/physical/ao/dunning.py +0 -103
  183. package/dist/py/methods_directory/physical/ao/enum_options.py +0 -13
  184. package/dist/py/methods_directory/physical/ao/other.py +0 -107
  185. package/dist/py/methods_directory/physical/ao/pople.py +0 -101
  186. package/dist/py/methods_directory/physical/psp/__init__.py +0 -187
  187. package/dist/py/methods_directory/physical/psp/file.py +0 -106
  188. package/dist/py/methods_directory/physical/psp/file_data_item.py +0 -88
  189. package/dist/py/methods_directory/physical/pw.py +0 -83
  190. package/dist/py/methods_directory/physical/smearing.py +0 -90
  191. package/dist/py/methods_directory/physical/tetrahedron.py +0 -91
  192. package/dist/py/model/__init__.py +0 -43
  193. package/dist/py/model/categorized_model.py +0 -211
  194. package/dist/py/model/mixins/__init__.py +0 -3
  195. package/dist/py/model/mixins/dft/__init__.py +0 -5
  196. package/dist/py/model/mixins/dft/double_hybrid_functional.py +0 -18
  197. package/dist/py/model/mixins/dft/enum_options.py +0 -13
  198. package/dist/py/model/mixins/dft/gga_functional.py +0 -22
  199. package/dist/py/model/mixins/dft/hybrid_functional.py +0 -19
  200. package/dist/py/model/mixins/dft/lda_functional.py +0 -21
  201. package/dist/py/model/mixins/dft/mgga_functional.py +0 -21
  202. package/dist/py/model/mixins/dispersion_correction.py +0 -21
  203. package/dist/py/model/mixins/enum_options.py +0 -13
  204. package/dist/py/model/mixins/hubbard.py +0 -18
  205. package/dist/py/model/mixins/spin_orbit_coupling.py +0 -16
  206. package/dist/py/model/mixins/spin_polarization.py +0 -22
  207. package/dist/py/model/model_parameters.py +0 -123
  208. package/dist/py/model/model_without_method.py +0 -144
  209. package/dist/py/models_category/__init__.py +0 -3
  210. package/dist/py/models_category/enum_options.py +0 -13
  211. package/dist/py/models_category/pb/__init__.py +0 -48
  212. package/dist/py/models_category/pb/enum_options.py +0 -13
  213. package/dist/py/models_category/pb/qm/__init__.py +0 -52
  214. package/dist/py/models_category/pb/qm/abin/__init__.py +0 -56
  215. package/dist/py/models_category/pb/qm/abin/enum_options.py +0 -13
  216. package/dist/py/models_category/pb/qm/abin/gw.py +0 -66
  217. package/dist/py/models_category/pb/qm/dft/__init__.py +0 -56
  218. package/dist/py/models_category/pb/qm/dft/enum_options.py +0 -13
  219. package/dist/py/models_category/pb/qm/dft/ksdft/__init__.py +0 -60
  220. package/dist/py/models_category/pb/qm/dft/ksdft/double_hybrid.py +0 -64
  221. package/dist/py/models_category/pb/qm/dft/ksdft/enum_options.py +0 -13
  222. package/dist/py/models_category/pb/qm/dft/ksdft/gga.py +0 -64
  223. package/dist/py/models_category/pb/qm/dft/ksdft/hybrid.py +0 -64
  224. package/dist/py/models_category/pb/qm/dft/ksdft/lda.py +0 -64
  225. package/dist/py/models_category/pb/qm/dft/ksdft/mgga.py +0 -64
  226. package/dist/py/models_category/pb/qm/enum_options.py +0 -13
  227. package/dist/py/models_category/pb/qm/semp.py +0 -56
  228. package/dist/py/models_category/st/__init__.py +0 -48
  229. package/dist/py/models_category/st/det/__init__.py +0 -52
  230. package/dist/py/models_category/st/det/enum_options.py +0 -13
  231. package/dist/py/models_category/st/det/ml/__init__.py +0 -56
  232. package/dist/py/models_category/st/det/ml/enum_options.py +0 -13
  233. package/dist/py/models_category/st/det/ml/re.py +0 -60
  234. package/dist/py/models_category/st/enum_options.py +0 -13
  235. package/dist/py/models_directory/__init__.py +0 -3
  236. package/dist/py/models_directory/double_hybrid.py +0 -205
  237. package/dist/py/models_directory/gga.py +0 -219
  238. package/dist/py/models_directory/gw.py +0 -272
  239. package/dist/py/models_directory/hybrid.py +0 -213
  240. package/dist/py/models_directory/lda.py +0 -218
  241. package/dist/py/models_directory/legacy/__init__.py +0 -3
  242. package/dist/py/models_directory/legacy/dft.py +0 -170
  243. package/dist/py/models_directory/legacy/ml.py +0 -52
  244. package/dist/py/models_directory/legacy/unknown.py +0 -52
  245. package/dist/py/models_directory/mgga.py +0 -218
  246. package/dist/py/models_directory/re.py +0 -160
  247. package/dist/py/project.py +0 -82
  248. package/dist/py/properties_directory/__init__.py +0 -3
  249. package/dist/py/properties_directory/derived_properties.py +0 -140
  250. package/dist/py/properties_directory/electronic_configuration.py +0 -20
  251. package/dist/py/properties_directory/elemental/__init__.py +0 -3
  252. package/dist/py/properties_directory/elemental/atomic_radius.py +0 -34
  253. package/dist/py/properties_directory/elemental/electronegativity.py +0 -19
  254. package/dist/py/properties_directory/elemental/ionization_potential.py +0 -30
  255. package/dist/py/properties_directory/non_scalar/__init__.py +0 -3
  256. package/dist/py/properties_directory/non_scalar/average_potential_profile.py +0 -83
  257. package/dist/py/properties_directory/non_scalar/band_gaps.py +0 -64
  258. package/dist/py/properties_directory/non_scalar/band_structure.py +0 -92
  259. package/dist/py/properties_directory/non_scalar/charge_density_profile.py +0 -63
  260. package/dist/py/properties_directory/non_scalar/density_of_states.py +0 -97
  261. package/dist/py/properties_directory/non_scalar/dielectric_tensor.py +0 -40
  262. package/dist/py/properties_directory/non_scalar/file_content.py +0 -64
  263. package/dist/py/properties_directory/non_scalar/hubbard_u.py +0 -40
  264. package/dist/py/properties_directory/non_scalar/hubbard_v.py +0 -54
  265. package/dist/py/properties_directory/non_scalar/hubbard_v_nn.py +0 -54
  266. package/dist/py/properties_directory/non_scalar/phonon_dispersions.py +0 -79
  267. package/dist/py/properties_directory/non_scalar/phonon_dos.py +0 -71
  268. package/dist/py/properties_directory/non_scalar/potential_profile.py +0 -69
  269. package/dist/py/properties_directory/non_scalar/reaction_energy_profile.py +0 -69
  270. package/dist/py/properties_directory/non_scalar/stress_tensor.py +0 -31
  271. package/dist/py/properties_directory/non_scalar/total_energy_contributions.py +0 -198
  272. package/dist/py/properties_directory/non_scalar/vibrational_spectrum.py +0 -75
  273. package/dist/py/properties_directory/scalar/__init__.py +0 -3
  274. package/dist/py/properties_directory/scalar/electron_affinity.py +0 -34
  275. package/dist/py/properties_directory/scalar/fermi_energy.py +0 -34
  276. package/dist/py/properties_directory/scalar/formation_energy.py +0 -34
  277. package/dist/py/properties_directory/scalar/ionization_potential.py +0 -34
  278. package/dist/py/properties_directory/scalar/pressure.py +0 -25
  279. package/dist/py/properties_directory/scalar/reaction_energy_barrier.py +0 -34
  280. package/dist/py/properties_directory/scalar/surface_energy.py +0 -34
  281. package/dist/py/properties_directory/scalar/total_energy.py +0 -34
  282. package/dist/py/properties_directory/scalar/total_force.py +0 -29
  283. package/dist/py/properties_directory/scalar/valence_band_offset.py +0 -34
  284. package/dist/py/properties_directory/scalar/zero_point_energy.py +0 -34
  285. package/dist/py/properties_directory/structural/__init__.py +0 -3
  286. package/dist/py/properties_directory/structural/atomic_forces.py +0 -40
  287. package/dist/py/properties_directory/structural/basis/__init__.py +0 -68
  288. package/dist/py/properties_directory/structural/basis/atomic_constraints.py +0 -30
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  383. package/dist/py/system/name.py +0 -16
  384. package/dist/py/system/owner.py +0 -29
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  402. package/dist/py/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py +0 -34
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  407. package/dist/py/third_party/file/applications/espresso/7.2/pw.x/hubbard.py +0 -194
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  409. package/dist/py/third_party/file/applications/espresso/7.2/pw.x/k_points.py +0 -73
  410. package/dist/py/third_party/file/applications/espresso/7.2/pw.x/system.py +0 -841
  411. package/dist/py/workflow/__init__.py +0 -2817
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  413. package/dist/py/workflow/base_flow.py +0 -180
  414. package/dist/py/workflow/scope.py +0 -14
  415. package/dist/py/workflow/subworkflow/__init__.py +0 -1472
  416. package/dist/py/workflow/subworkflow/unit.py +0 -1187
  417. package/dist/py/workflow/unit/__init__.py +0 -1415
  418. package/dist/py/workflow/unit/assertion.py +0 -149
  419. package/dist/py/workflow/unit/assignment.py +0 -165
  420. package/dist/py/workflow/unit/base.py +0 -137
  421. package/dist/py/workflow/unit/condition.py +0 -176
  422. package/dist/py/workflow/unit/execution.py +0 -374
  423. package/dist/py/workflow/unit/input/__init__.py +0 -3
  424. package/dist/py/workflow/unit/input/_input.py +0 -43
  425. package/dist/py/workflow/unit/input/_inputItem.py +0 -18
  426. package/dist/py/workflow/unit/input/_inputItemId.py +0 -21
  427. package/dist/py/workflow/unit/input/_inputItemScope.py +0 -18
  428. package/dist/py/workflow/unit/input/_map_input/__init__.py +0 -17
  429. package/dist/py/workflow/unit/input/_map_input/values.py +0 -13
  430. package/dist/py/workflow/unit/io/__init__.py +0 -254
  431. package/dist/py/workflow/unit/io/api.py +0 -27
  432. package/dist/py/workflow/unit/io/db.py +0 -39
  433. package/dist/py/workflow/unit/io/object_storage.py +0 -59
  434. package/dist/py/workflow/unit/map.py +0 -169
  435. package/dist/py/workflow/unit/processing.py +0 -153
  436. package/dist/py/workflow/unit/reduce.py +0 -160
  437. package/dist/py/workflow/unit/runtime/__init__.py +0 -3
  438. package/dist/py/workflow/unit/runtime/_runtime_item_full_object.py +0 -14
  439. package/dist/py/workflow/unit/runtime/_runtime_item_name_object.py +0 -14
  440. package/dist/py/workflow/unit/runtime/_runtime_item_string.py +0 -14
  441. package/dist/py/workflow/unit/runtime/runtime_item.py +0 -20
  442. package/dist/py/workflow/unit/runtime/runtime_items.py +0 -35
  443. package/dist/py/workflow/unit/subworkflow.py +0 -141
@@ -1,29 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: system/_parent_job.json
3
- # version: 0.25.5
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-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Optional
9
-
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- from pydantic import BaseModel, Field
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-
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-
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- class Cls(Enum):
14
- Job = "Job"
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-
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-
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- class ParentJobEntityReferenceSchema(BaseModel):
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- cls: Optional[Cls] = None
19
- """
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- Job class
21
- """
22
- field_id: Optional[str] = Field(None, alias="_id")
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- """
24
- entity identity
25
- """
26
- slug: Optional[str] = None
27
- """
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- entity slug
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- """
@@ -1,29 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: system/_project.json
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- # version: 0.25.5
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-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Optional
9
-
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- from pydantic import BaseModel, Field
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-
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-
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- class Cls(Enum):
14
- Project = "Project"
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-
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-
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- class ProjectEntityReferenceSchema(BaseModel):
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- cls: Optional[Cls] = None
19
- """
20
- Project class
21
- """
22
- field_id: Optional[str] = Field(None, alias="_id")
23
- """
24
- entity identity
25
- """
26
- slug: Optional[str] = None
27
- """
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- entity slug
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- """
@@ -1,20 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: system/bankable.json
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- # version: 0.25.5
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-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel
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-
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-
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- class BankableSchema(BaseModel):
13
- exabyteId: Optional[str] = None
14
- """
15
- Identity of the corresponding bank entity
16
- """
17
- hash: Optional[str] = None
18
- """
19
- Hash string which is calculated based on the meaningful fields of the entity. Used to identify equal entities.
20
- """
@@ -1,40 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: system/consistency_check.json
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- # version: 0.25.5
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-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
-
9
- from pydantic import BaseModel
10
-
11
-
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- class Name(Enum):
13
- default = "default"
14
- atomsTooClose = "atomsTooClose"
15
- atomsOverlap = "atomsOverlap"
16
-
17
-
18
- class Severity(Enum):
19
- info = "info"
20
- warning = "warning"
21
- error = "error"
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-
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-
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- class ConsistencyCheck(BaseModel):
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- key: str
26
- """
27
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
28
- """
29
- name: Name
30
- """
31
- Name of the consistency check that is performed, which is listed in an enum.
32
- """
33
- severity: Severity
34
- """
35
- Severity level of the problem, which is used in UI to differentiate.
36
- """
37
- message: str
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- """
39
- Message generated by the consistency check describing the problem.
40
- """
@@ -1,29 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: system/creator.json
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- # version: 0.25.5
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-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Optional
9
-
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- from pydantic import BaseModel, Field
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-
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-
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- class Cls(Enum):
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- User = "User"
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-
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-
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- class CreatorEntityReferenceSchema(BaseModel):
18
- cls: Optional[Cls] = None
19
- """
20
- Creator class
21
- """
22
- field_id: Optional[str] = Field(None, alias="_id")
23
- """
24
- entity identity
25
- """
26
- slug: Optional[str] = None
27
- """
28
- entity slug
29
- """
@@ -1,28 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: system/creator_account.json
3
- # version: 0.25.5
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-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel, Field
10
-
11
-
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- class EntityReferenceSchema(BaseModel):
13
- field_id: Optional[str] = Field(None, alias="_id")
14
- """
15
- entity identity
16
- """
17
- cls: Optional[str] = None
18
- """
19
- entity class
20
- """
21
- slug: Optional[str] = None
22
- """
23
- entity slug
24
- """
25
-
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-
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- class CreatorAccountSchema(BaseModel):
28
- creatorAccount: Optional[EntityReferenceSchema] = Field(None, title="entity reference schema")
@@ -1,36 +0,0 @@
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- # generated by datamodel-codegen:
2
- # filename: system/database_source.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Any, Dict, Optional, Union
8
-
9
- from pydantic import BaseModel
10
-
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-
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- class DatabaseSourceSchema(BaseModel):
13
- id: Union[str, float]
14
- """
15
- ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32
16
- """
17
- source: str
18
- """
19
- Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.
20
- """
21
- origin: bool
22
- """
23
- Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).
24
- """
25
- data: Optional[Dict[str, Any]] = None
26
- """
27
- Original response from external source.
28
- """
29
- doi: Optional[str] = None
30
- """
31
- Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506
32
- """
33
- url: Optional[str] = None
34
- """
35
- The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers
36
- """
@@ -1,16 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/defaultable.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel
10
-
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-
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- class DefaultableEntitySchema(BaseModel):
13
- isDefault: Optional[bool] = False
14
- """
15
- Identifies that entity is defaultable
16
- """
@@ -1,17 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/description.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Any, Dict, Optional
8
-
9
- from pydantic import BaseModel
10
-
11
-
12
- class ExtendedBaseEntitySchema(BaseModel):
13
- description: Optional[str] = None
14
- """
15
- entity description
16
- """
17
- descriptionObject: Optional[Dict[str, Any]] = None
@@ -1,24 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/entity_reference.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel, Field
10
-
11
-
12
- class EntityReferenceSchema(BaseModel):
13
- field_id: Optional[str] = Field(None, alias="_id")
14
- """
15
- entity identity
16
- """
17
- cls: Optional[str] = None
18
- """
19
- entity class
20
- """
21
- slug: Optional[str] = None
22
- """
23
- entity slug
24
- """
@@ -1,28 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/file_source.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel
10
-
11
-
12
- class FileSourceSchema(BaseModel):
13
- extension: Optional[str] = None
14
- """
15
- file extension
16
- """
17
- filename: str
18
- """
19
- file name without extension
20
- """
21
- text: str
22
- """
23
- file content as raw text
24
- """
25
- hash: str
26
- """
27
- MD5 hash based on file content
28
- """
@@ -1,18 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/history.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import List, Optional
8
-
9
- from pydantic import BaseModel
10
-
11
-
12
- class HistoryItem(BaseModel):
13
- id: str
14
- revision: float
15
-
16
-
17
- class HistorySchema(BaseModel):
18
- history: Optional[List[HistoryItem]] = None
@@ -1,36 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/iframe_message.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Any, Dict
9
-
10
- from pydantic import BaseModel
11
-
12
-
13
- class Type(Enum):
14
- from_iframe_to_host = "from-iframe-to-host"
15
- from_host_to_iframe = "from-host-to-iframe"
16
-
17
-
18
- class Action(Enum):
19
- set_data = "set-data"
20
- get_data = "get-data"
21
- info = "info"
22
-
23
-
24
- class IframeMessageSchema(BaseModel):
25
- type: Type
26
- """
27
- The type of the message to distinguish the direction of the message.
28
- """
29
- action: Action
30
- """
31
- The action to be performed upon receiving the message.
32
- """
33
- payload: Dict[str, Any]
34
- """
35
- The content of the message with actual data.
36
- """
@@ -1,30 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/in_set.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import List, Optional
8
-
9
- from pydantic import BaseModel, Field
10
-
11
-
12
- class EntityReferenceSchema(BaseModel):
13
- field_id: Optional[str] = Field(None, alias="_id")
14
- """
15
- entity identity
16
- """
17
- cls: Optional[str] = None
18
- """
19
- entity class
20
- """
21
- slug: Optional[str] = None
22
- """
23
- entity slug
24
- """
25
- type: Optional[str] = None
26
- index: Optional[float] = None
27
-
28
-
29
- class SystemInSetSchema(BaseModel):
30
- inSet: Optional[List[EntityReferenceSchema]] = None
@@ -1,13 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/is_multi_material.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel
10
-
11
-
12
- class IsMultiSchema(BaseModel):
13
- isMultiMaterial: Optional[bool] = None
@@ -1,13 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/is_outdated.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel
10
-
11
-
12
- class IsOutdatedSchema(BaseModel):
13
- isOutdated: Optional[bool] = None
@@ -1,36 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/job_extended.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Any, Dict, List, Optional
8
-
9
- from pydantic import BaseModel, Field
10
-
11
-
12
- class EntityReferenceSchema(BaseModel):
13
- field_id: Optional[str] = Field(None, alias="_id")
14
- """
15
- entity identity
16
- """
17
- cls: Optional[str] = None
18
- """
19
- entity class
20
- """
21
- slug: Optional[str] = None
22
- """
23
- entity slug
24
- """
25
-
26
-
27
- class ExtendedJobSchema(BaseModel):
28
- mode: Optional[str] = None
29
- isExternal: Optional[bool] = None
30
- field_materials: Optional[List[EntityReferenceSchema]] = Field(None, alias="_materials")
31
- field_materialsSet: Optional[EntityReferenceSchema] = Field(
32
- None, alias="_materialsSet", title="entity reference schema"
33
- )
34
- purged: Optional[bool] = None
35
- purgedAt: Optional[float] = None
36
- dataset: Optional[Dict[str, Any]] = None
@@ -1,59 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/message.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Any, Dict, Optional
9
-
10
- from pydantic import BaseModel, Field
11
-
12
-
13
- class Name(Enum):
14
- job = "job"
15
- unit = "unit"
16
-
17
-
18
- class Probe(Enum):
19
- monitor = "monitor"
20
- postprocessor = "postprocessor"
21
-
22
-
23
- class Entity(BaseModel):
24
- field_id: str = Field(..., alias="_id")
25
- """
26
- job identifier
27
- """
28
- name: Name
29
- """
30
- entity name.
31
- """
32
- flowchartId: Optional[str] = None
33
- """
34
- unit identifier within the workflow
35
- """
36
- probe: Optional[Probe] = None
37
- """
38
- source of the message.
39
- """
40
-
41
-
42
- class Header(BaseModel):
43
- entity: Entity
44
- version: str
45
- """
46
- Rupy-Webapp communication schema version.
47
- """
48
- timestamp: float
49
- """
50
- Timestamp of the message.
51
- """
52
-
53
-
54
- class MessageSchema(BaseModel):
55
- header: Header
56
- payload: Dict[str, Any]
57
- """
58
- Actual payload of the message.
59
- """
@@ -1,13 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/metadata.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Any, Dict, Optional
8
-
9
- from pydantic import BaseModel
10
-
11
-
12
- class MetadataSchema(BaseModel):
13
- metadata: Optional[Dict[str, Any]] = None
@@ -1,16 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/name.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel
10
-
11
-
12
- class NameEntitySchema(BaseModel):
13
- name: Optional[str] = None
14
- """
15
- entity name
16
- """
@@ -1,29 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/owner.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Optional
9
-
10
- from pydantic import BaseModel, Field
11
-
12
-
13
- class Cls(Enum):
14
- Account = "Account"
15
-
16
-
17
- class EntityOwnerReferenceSchema(BaseModel):
18
- cls: Optional[Cls] = None
19
- """
20
- Entity owner class
21
- """
22
- field_id: Optional[str] = Field(None, alias="_id")
23
- """
24
- entity identity
25
- """
26
- slug: Optional[str] = None
27
- """
28
- entity slug
29
- """
@@ -1,16 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/path.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel, Field
10
-
11
-
12
- class PathSchema(BaseModel):
13
- path: Optional[str] = Field(None, title="category path schema")
14
- """
15
- TODO: Use regex once schema draft version has been updated
16
- """
@@ -1,20 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/path_entity.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel, Field
10
-
11
-
12
- class PathEntitySchema(BaseModel):
13
- name: Optional[str] = None
14
- """
15
- entity name
16
- """
17
- path: Optional[str] = Field(None, title="category path schema")
18
- """
19
- TODO: Use regex once schema draft version has been updated
20
- """
@@ -1,16 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/schema_version.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel
10
-
11
-
12
- class SchemaVersion(BaseModel):
13
- schemaVersion: Optional[str] = "2022.8.16"
14
- """
15
- entity's schema version. Used to distinct between different schemas.
16
- """
@@ -1,13 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/scope.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel
10
-
11
-
12
- class ScopeSchema(BaseModel):
13
- scope: Optional[str] = None
@@ -1,15 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/set.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel
10
-
11
-
12
- class EntitySetSchema(BaseModel):
13
- isEntitySet: Optional[bool] = None
14
- entitySetType: Optional[str] = None
15
- entityCls: Optional[str] = None
@@ -1,13 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: system/sharing.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Optional
8
-
9
- from pydantic import BaseModel
10
-
11
-
12
- class ExtendedSharingSchema(BaseModel):
13
- sharedCount: Optional[float] = None