@mat3ra/esse 2024.4.8-0 → 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
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@@ -1,199 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: software_directory/ml/unit/processing/data_transformation.json
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- # version: 0.25.5
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- class Operation(Enum):
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- data_transformation = "data_transformation"
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- class OperationType(Enum):
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- scale_and_reduce = "scale_and_reduce"
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- class PerFeatureItem(BaseModel):
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- variance: Optional[float] = None
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- """
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- variance in original training data
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- """
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- mean: Optional[float] = None
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- """
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- mean value of the original training data
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- """
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- scale: float
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- """
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- scale multiplier for this feature/property
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- """
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- name: str
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- feature/property name in 'flattened' format
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- """
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- class InputData(BaseModel):
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- """
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- """
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- perFeature: Optional[List[PerFeatureItem]] = None
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- """
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- per-feature scaling data
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- processing = "processing"
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- class Status(Enum):
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- idle = "idle"
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- active = "active"
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- warning = "warning"
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- error = "error"
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- """
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- name: Name
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- Name of the consistency check that is performed, which is listed in an enum.
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- """
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- type: Type
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- type of the unit
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- entity identity
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- name of the unit. e.g. pw_scf
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- Status of the unit.
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- Whether Rupy should attempt to use Jinja templating to add context variables into the unit
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- entity slug
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- entity's schema version. Used to distinct between different schemas.
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- """
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- """
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- Identifies that entity is defaultable
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- names of the pre-processors for this calculation
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- postProcessors: Optional[List[Union[NameResultSchema, str]]] = None
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- """
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- names of the post-processors for this calculation
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- monitors: Optional[List[Union[NameResultSchema, str]]] = None
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- names of the monitors for this calculation
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- results: Optional[List[Union[NameResultSchema, str]]] = None
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- """
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- names of the results for this calculation
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- """
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- tags: Optional[List[str]] = None
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- entity tags
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- # generated by datamodel-codegen:
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- # filename: software_directory/ml/unit/processing/data_transformation/manipulation.json
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- # version: 0.25.5
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- from __future__ import annotations
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- class OperationType(Enum):
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- manipulation = "manipulation"
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- class InputData(BaseModel):
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- cleanMissingData: bool
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- """
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- """
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- """
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- """
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- replaceNoneValuesWith: float
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- """
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-
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- class Type(Enum):
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- processing = "processing"
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-
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- class Status(Enum):
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- idle = "idle"
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- active = "active"
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- warning = "warning"
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- error = "error"
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- finished = "finished"
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-
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-
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- class Name(Enum):
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- default = "default"
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- atomsTooClose = "atomsTooClose"
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- atomsOverlap = "atomsOverlap"
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-
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-
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- class Severity(Enum):
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- info = "info"
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- warning = "warning"
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- error = "error"
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-
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-
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- class ConsistencyCheck(BaseModel):
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- key: str
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- """
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- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
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- """
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- name: Name
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- """
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- Name of the consistency check that is performed, which is listed in an enum.
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- """
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- severity: Severity
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- """
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- Severity level of the problem, which is used in UI to differentiate.
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- """
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- message: str
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- """
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- Message generated by the consistency check describing the problem.
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- """
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-
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- class NameResultSchema(BaseModel):
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- name: str
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- """
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- The name of this item. e.g. scf_accuracy
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- """
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- class StatusTrackItem(BaseModel):
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- trackedAt: float
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- status: str
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- repetition: Optional[float] = None
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-
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- class ManipulationUnitSchema(BaseModel):
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- model_config = ConfigDict(
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- extra="allow",
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- )
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- operation: Operation
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- """
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- Contains information about the operation used.
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- """
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- operationType: OperationType
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- """
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- Contains information about the specific type of the operation used.
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- """
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- inputData: InputData
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- """
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- unit input (type to be specified by the child units)
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- """
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- type: Type
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- """
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- type of the unit
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- """
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- field_id: Optional[str] = Field(None, alias="_id")
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- """
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- entity identity
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- """
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- isDraft: Optional[bool] = None
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- name: Optional[str] = None
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- """
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- name of the unit. e.g. pw_scf
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- """
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- status: Optional[Status] = None
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- """
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- Status of the unit.
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- """
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- head: Optional[bool] = None
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- """
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- Whether this unit is the first one to be executed.
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- """
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- flowchartId: str
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- """
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- Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
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- """
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- next: Optional[str] = None
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- """
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- Next unit's flowchartId. If empty, the current unit is the last.
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- """
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- enableRender: Optional[bool] = None
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- """
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- Whether Rupy should attempt to use Jinja templating to add context variables into the unit
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- """
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- context: Optional[Dict[str, Any]] = None
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- slug: Optional[str] = None
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- """
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- entity slug
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- """
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- systemName: Optional[str] = None
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- consistencyChecks: Optional[List[ConsistencyCheck]] = None
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- schemaVersion: Optional[str] = "2022.8.16"
149
- """
150
- entity's schema version. Used to distinct between different schemas.
151
- """
152
- isDefault: Optional[bool] = False
153
- """
154
- Identifies that entity is defaultable
155
- """
156
- preProcessors: Optional[List[Union[NameResultSchema, str]]] = None
157
- """
158
- names of the pre-processors for this calculation
159
- """
160
- postProcessors: Optional[List[Union[NameResultSchema, str]]] = None
161
- """
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- names of the post-processors for this calculation
163
- """
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- monitors: Optional[List[Union[NameResultSchema, str]]] = None
165
- """
166
- names of the monitors for this calculation
167
- """
168
- results: Optional[List[Union[NameResultSchema, str]]] = None
169
- """
170
- names of the results for this calculation
171
- """
172
- tags: Optional[List[str]] = None
173
- """
174
- entity tags
175
- """
176
- statusTrack: Optional[List[StatusTrackItem]] = None
@@ -1,195 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Any, Dict, List, Optional, Union
9
-
10
- from pydantic import BaseModel, ConfigDict, Field
11
-
12
-
13
- class Operation(Enum):
14
- data_transformation = "data_transformation"
15
-
16
-
17
- class OperationType(Enum):
18
- scale_and_reduce = "scale_and_reduce"
19
-
20
-
21
- class Scaler(Enum):
22
- standard_scaler = "standard_scaler"
23
-
24
-
25
- class PerFeatureItem(BaseModel):
26
- variance: Optional[float] = None
27
- """
28
- variance in original training data
29
- """
30
- mean: Optional[float] = None
31
- """
32
- mean value of the original training data
33
- """
34
- scale: float
35
- """
36
- scale multiplier for this feature/property
37
- """
38
- name: str
39
- """
40
- feature/property name in 'flattened' format
41
- """
42
-
43
-
44
- class InputData(BaseModel):
45
- scaler: Scaler
46
- """
47
- type of scaler to be applied
48
- """
49
- perFeature: Optional[List[PerFeatureItem]] = None
50
- """
51
- per-feature scaling data
52
- """
53
-
54
-
55
- class Type(Enum):
56
- processing = "processing"
57
-
58
-
59
- class Status(Enum):
60
- idle = "idle"
61
- active = "active"
62
- warning = "warning"
63
- error = "error"
64
- finished = "finished"
65
-
66
-
67
- class Name(Enum):
68
- default = "default"
69
- atomsTooClose = "atomsTooClose"
70
- atomsOverlap = "atomsOverlap"
71
-
72
-
73
- class Severity(Enum):
74
- info = "info"
75
- warning = "warning"
76
- error = "error"
77
-
78
-
79
- class ConsistencyCheck(BaseModel):
80
- key: str
81
- """
82
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
83
- """
84
- name: Name
85
- """
86
- Name of the consistency check that is performed, which is listed in an enum.
87
- """
88
- severity: Severity
89
- """
90
- Severity level of the problem, which is used in UI to differentiate.
91
- """
92
- message: str
93
- """
94
- Message generated by the consistency check describing the problem.
95
- """
96
-
97
-
98
- class NameResultSchema(BaseModel):
99
- name: str
100
- """
101
- The name of this item. e.g. scf_accuracy
102
- """
103
-
104
-
105
- class StatusTrackItem(BaseModel):
106
- trackedAt: float
107
- status: str
108
- repetition: Optional[float] = None
109
-
110
-
111
- class ScaleAndReduceUnitSchema(BaseModel):
112
- model_config = ConfigDict(
113
- extra="allow",
114
- )
115
- operation: Operation
116
- """
117
- Contains information about the operation used.
118
- """
119
- operationType: OperationType
120
- """
121
- Contains information about the specific type of the operation used.
122
- """
123
- inputData: InputData
124
- """
125
- unit input (type to be specified by the child units)
126
- """
127
- type: Type
128
- """
129
- type of the unit
130
- """
131
- field_id: Optional[str] = Field(None, alias="_id")
132
- """
133
- entity identity
134
- """
135
- isDraft: Optional[bool] = None
136
- name: Optional[str] = None
137
- """
138
- name of the unit. e.g. pw_scf
139
- """
140
- status: Optional[Status] = None
141
- """
142
- Status of the unit.
143
- """
144
- head: Optional[bool] = None
145
- """
146
- Whether this unit is the first one to be executed.
147
- """
148
- flowchartId: str
149
- """
150
- Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
151
- """
152
- next: Optional[str] = None
153
- """
154
- Next unit's flowchartId. If empty, the current unit is the last.
155
- """
156
- enableRender: Optional[bool] = None
157
- """
158
- Whether Rupy should attempt to use Jinja templating to add context variables into the unit
159
- """
160
- context: Optional[Dict[str, Any]] = None
161
- slug: Optional[str] = None
162
- """
163
- entity slug
164
- """
165
- systemName: Optional[str] = None
166
- consistencyChecks: Optional[List[ConsistencyCheck]] = None
167
- schemaVersion: Optional[str] = "2022.8.16"
168
- """
169
- entity's schema version. Used to distinct between different schemas.
170
- """
171
- isDefault: Optional[bool] = False
172
- """
173
- Identifies that entity is defaultable
174
- """
175
- preProcessors: Optional[List[Union[NameResultSchema, str]]] = None
176
- """
177
- names of the pre-processors for this calculation
178
- """
179
- postProcessors: Optional[List[Union[NameResultSchema, str]]] = None
180
- """
181
- names of the post-processors for this calculation
182
- """
183
- monitors: Optional[List[Union[NameResultSchema, str]]] = None
184
- """
185
- names of the monitors for this calculation
186
- """
187
- results: Optional[List[Union[NameResultSchema, str]]] = None
188
- """
189
- names of the results for this calculation
190
- """
191
- tags: Optional[List[str]] = None
192
- """
193
- entity tags
194
- """
195
- statusTrack: Optional[List[StatusTrackItem]] = None