@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
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@@ -1,144 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: model/model_without_method.json
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- # version: 0.25.5
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-
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- from __future__ import annotations
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-
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- from enum import Enum
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- from typing import Any, Dict, List, Optional, Union
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-
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- from pydantic import BaseModel, Field
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-
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- class SlugifiedEntry(BaseModel):
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- name: str
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- """
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- descriptive human-readable name of entry
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- """
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- slug: str
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- """
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- machine-readable identifier
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- """
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-
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-
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- class ReusableCategoriesSchema(BaseModel):
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- tier1: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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- tier2: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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- tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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- type: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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- subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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-
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- class Type(Enum):
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- literature = "literature"
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-
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- class PagesSchema(BaseModel):
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- end: Optional[str] = None
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- class ExperimentAuthorSchema(BaseModel):
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- first: str
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- middle: Optional[str] = None
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- last: str
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- affiliation: Optional[str] = None
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- class LiteratureReferenceSchema(BaseModel):
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- type: Optional[Type] = None
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- doi: Optional[str] = None
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- """
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- Digital Object Identifier of the reference.
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- """
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- isbn: Optional[str] = None
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- """
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- International Standard Book Number of the reference.
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- """
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- issn: Optional[str] = None
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- """
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- International Standard Serial Number of the reference.
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- url: Optional[str] = None
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- """
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- Internet address of the reference.
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- title: Optional[str] = None
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- """
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- Title of the work.
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- publisher: Optional[str] = None
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- Publisher of the work.
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- Journal in which the work appeared.
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- volume: Optional[str] = None
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- """
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- Volume of the series in which the work appeared.
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- year: Optional[str] = None
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- """
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- Year in which the reference was published.
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- issue: Optional[str] = None
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- """
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- Issue of the collection in which the work appeared.
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- pages: Optional[PagesSchema] = Field(None, title="pages schema")
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- """
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- Start and end pages of the work.
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- """
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- authors: Optional[List[ExperimentAuthorSchema]] = None
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- """
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- List of authors of the work.
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- """
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- editors: Optional[List[ExperimentAuthorSchema]] = None
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- """
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- List of editors of the work.
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- """
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- reference: Optional[List[Dict[str, Any]]] = None
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- """
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- References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
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- """
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-
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-
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- class ModelWithoutMethodSchemaBase(BaseModel):
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- categories: ReusableCategoriesSchema = Field(..., title="Reusable categories schema")
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- """
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- Used to categorize entities such as models and methods
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- """
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- parameters: Dict[str, Any]
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- """
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- Model parameters defined in-place or via model mixins
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- """
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- reference: Optional[LiteratureReferenceSchema] = Field(None, title="literature reference schema")
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- name: Optional[str] = None
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- """
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- entity name
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- """
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- path: Optional[str] = Field(None, title="category path schema")
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- """
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- TODO: Use regex once schema draft version has been updated
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- """
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- tags: Optional[List[str]] = None
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- """
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- entity tags
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@@ -1,3 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: schema
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- # version: 0.25.5
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- # generated by datamodel-codegen:
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- # filename: models_category/enum_options.json
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- # version: 0.25.5
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-
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- from __future__ import annotations
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-
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- from typing import Any
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-
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- from pydantic import RootModel
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- # generated by datamodel-codegen:
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- # filename: models_category/pb.json
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- # version: 0.25.5
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-
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- from __future__ import annotations
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-
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- from enum import Enum
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- from typing import Optional, Union
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-
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- from pydantic import BaseModel, Field
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-
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-
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- class SlugifiedEntry(BaseModel):
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- name: str
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- """
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- descriptive human-readable name of entry
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- """
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- slug: str
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- """
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- machine-readable identifier
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- """
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-
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-
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- class SlugifiedEntryOrSlug(Enum):
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- pb = "pb"
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-
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-
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- class PhysicsBasedModelCategorySchema(BaseModel):
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- tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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- tier2: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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- tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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- type: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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- subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
@@ -1,13 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: models_category/pb/enum_options.json
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- # version: 0.25.5
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-
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- from __future__ import annotations
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-
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- from typing import Any
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-
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- from pydantic import RootModel
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-
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- class ESSE(RootModel[Any]):
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- root: Any
@@ -1,52 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: models_category/pb/qm.json
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- # version: 0.25.5
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-
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- from __future__ import annotations
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-
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- from enum import Enum
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- from typing import Optional, Union
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-
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- from pydantic import BaseModel, Field
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-
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-
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- class SlugifiedEntry(BaseModel):
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- name: str
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- """
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- descriptive human-readable name of entry
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- """
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- slug: str
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- """
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- machine-readable identifier
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- """
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-
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-
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- class SlugifiedEntryOrSlug(Enum):
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- qm = "qm"
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-
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-
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- class SlugifiedEntryOrSlug223(Enum):
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- pb = "pb"
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-
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-
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- class QuantumMechanicalCategorySchema(BaseModel):
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- tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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- tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug223]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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- tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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- type: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
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- subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- contains either object with slugified entry or slug only as a string
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- """
@@ -1,56 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: models_category/pb/qm/abin.json
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- # version: 0.25.5
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-
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- from __future__ import annotations
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-
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- from enum import Enum
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- from typing import Optional, Union
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-
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- from pydantic import BaseModel, Field
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-
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-
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- class SlugifiedEntry(BaseModel):
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- name: str
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- """
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- descriptive human-readable name of entry
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- """
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- slug: str
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- """
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- machine-readable identifier
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- """
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-
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-
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- class SlugifiedEntryOrSlug(Enum):
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- abin = "abin"
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-
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-
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- class SlugifiedEntryOrSlug1(Enum):
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- qm = "qm"
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-
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-
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- class SlugifiedEntryOrSlug2(Enum):
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- pb = "pb"
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-
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-
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- class AbInitioCategorySchema(BaseModel):
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- tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
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- """
39
- contains either object with slugified entry or slug only as a string
40
- """
41
- tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug1]] = Field(None, title="slugified entry or slug")
42
- """
43
- contains either object with slugified entry or slug only as a string
44
- """
45
- tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug2]] = Field(None, title="slugified entry or slug")
46
- """
47
- contains either object with slugified entry or slug only as a string
48
- """
49
- type: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
50
- """
51
- contains either object with slugified entry or slug only as a string
52
- """
53
- subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
54
- """
55
- contains either object with slugified entry or slug only as a string
56
- """
@@ -1,13 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: models_category/pb/qm/abin/enum_options.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Any
8
-
9
- from pydantic import RootModel
10
-
11
-
12
- class ESSE(RootModel[Any]):
13
- root: Any
@@ -1,66 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: models_category/pb/qm/abin/gw.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Optional, Union
9
-
10
- from pydantic import BaseModel, Field
11
-
12
-
13
- class SlugifiedEntry(BaseModel):
14
- name: str
15
- """
16
- descriptive human-readable name of entry
17
- """
18
- slug: str
19
- """
20
- machine-readable identifier
21
- """
22
-
23
-
24
- class SlugifiedEntryOrSlug(Enum):
25
- gw = "gw"
26
-
27
-
28
- class SlugifiedEntryOrSlug91(Enum):
29
- g0w0 = "g0w0"
30
- evgw0 = "evgw0"
31
- evgw = "evgw"
32
-
33
-
34
- class SlugifiedEntryOrSlug92(Enum):
35
- abin = "abin"
36
-
37
-
38
- class SlugifiedEntryOrSlug93(Enum):
39
- qm = "qm"
40
-
41
-
42
- class SlugifiedEntryOrSlug94(Enum):
43
- pb = "pb"
44
-
45
-
46
- class GWCategorySchema(BaseModel):
47
- type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
48
- """
49
- contains either object with slugified entry or slug only as a string
50
- """
51
- subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug91]] = Field(None, title="slugified entry or slug")
52
- """
53
- contains either object with slugified entry or slug only as a string
54
- """
55
- tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug92]] = Field(None, title="slugified entry or slug")
56
- """
57
- contains either object with slugified entry or slug only as a string
58
- """
59
- tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug93]] = Field(None, title="slugified entry or slug")
60
- """
61
- contains either object with slugified entry or slug only as a string
62
- """
63
- tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug94]] = Field(None, title="slugified entry or slug")
64
- """
65
- contains either object with slugified entry or slug only as a string
66
- """
@@ -1,56 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: models_category/pb/qm/dft.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Optional, Union
9
-
10
- from pydantic import BaseModel, Field
11
-
12
-
13
- class SlugifiedEntry(BaseModel):
14
- name: str
15
- """
16
- descriptive human-readable name of entry
17
- """
18
- slug: str
19
- """
20
- machine-readable identifier
21
- """
22
-
23
-
24
- class SlugifiedEntryOrSlug(Enum):
25
- dft = "dft"
26
-
27
-
28
- class SlugifiedEntryOrSlug40(Enum):
29
- qm = "qm"
30
-
31
-
32
- class SlugifiedEntryOrSlug41(Enum):
33
- pb = "pb"
34
-
35
-
36
- class DensityFunctionalTheoryCategorySchema(BaseModel):
37
- tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
38
- """
39
- contains either object with slugified entry or slug only as a string
40
- """
41
- tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug40]] = Field(None, title="slugified entry or slug")
42
- """
43
- contains either object with slugified entry or slug only as a string
44
- """
45
- tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug41]] = Field(None, title="slugified entry or slug")
46
- """
47
- contains either object with slugified entry or slug only as a string
48
- """
49
- type: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
50
- """
51
- contains either object with slugified entry or slug only as a string
52
- """
53
- subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
54
- """
55
- contains either object with slugified entry or slug only as a string
56
- """
@@ -1,13 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: models_category/pb/qm/dft/enum_options.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Any
8
-
9
- from pydantic import RootModel
10
-
11
-
12
- class ESSE(RootModel[Any]):
13
- root: Any
@@ -1,60 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: models_category/pb/qm/dft/ksdft.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Optional, Union
9
-
10
- from pydantic import BaseModel, Field
11
-
12
-
13
- class SlugifiedEntry(BaseModel):
14
- name: str
15
- """
16
- descriptive human-readable name of entry
17
- """
18
- slug: str
19
- """
20
- machine-readable identifier
21
- """
22
-
23
-
24
- class SlugifiedEntryOrSlug(Enum):
25
- ksdft = "ksdft"
26
-
27
-
28
- class SlugifiedEntryOrSlug120(Enum):
29
- dft = "dft"
30
-
31
-
32
- class SlugifiedEntryOrSlug121(Enum):
33
- qm = "qm"
34
-
35
-
36
- class SlugifiedEntryOrSlug122(Enum):
37
- pb = "pb"
38
-
39
-
40
- class KohnShamDFTCategorySchema(BaseModel):
41
- type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
42
- """
43
- contains either object with slugified entry or slug only as a string
44
- """
45
- tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug120]] = Field(None, title="slugified entry or slug")
46
- """
47
- contains either object with slugified entry or slug only as a string
48
- """
49
- tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug121]] = Field(None, title="slugified entry or slug")
50
- """
51
- contains either object with slugified entry or slug only as a string
52
- """
53
- tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug122]] = Field(None, title="slugified entry or slug")
54
- """
55
- contains either object with slugified entry or slug only as a string
56
- """
57
- subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
58
- """
59
- contains either object with slugified entry or slug only as a string
60
- """
@@ -1,64 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: models_category/pb/qm/dft/ksdft/double_hybrid.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Optional, Union
9
-
10
- from pydantic import BaseModel, Field
11
-
12
-
13
- class SlugifiedEntry(BaseModel):
14
- name: str
15
- """
16
- descriptive human-readable name of entry
17
- """
18
- slug: str
19
- """
20
- machine-readable identifier
21
- """
22
-
23
-
24
- class SlugifiedEntryOrSlug(Enum):
25
- double_hybrid = "double-hybrid"
26
-
27
-
28
- class SlugifiedEntryOrSlug54(Enum):
29
- ksdft = "ksdft"
30
-
31
-
32
- class SlugifiedEntryOrSlug55(Enum):
33
- dft = "dft"
34
-
35
-
36
- class SlugifiedEntryOrSlug56(Enum):
37
- qm = "qm"
38
-
39
-
40
- class SlugifiedEntryOrSlug57(Enum):
41
- pb = "pb"
42
-
43
-
44
- class DFTDoubleHybridFunctionalCategorySchema(BaseModel):
45
- subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
46
- """
47
- contains either object with slugified entry or slug only as a string
48
- """
49
- type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug54]] = Field(None, title="slugified entry or slug")
50
- """
51
- contains either object with slugified entry or slug only as a string
52
- """
53
- tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug55]] = Field(None, title="slugified entry or slug")
54
- """
55
- contains either object with slugified entry or slug only as a string
56
- """
57
- tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug56]] = Field(None, title="slugified entry or slug")
58
- """
59
- contains either object with slugified entry or slug only as a string
60
- """
61
- tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug57]] = Field(None, title="slugified entry or slug")
62
- """
63
- contains either object with slugified entry or slug only as a string
64
- """
@@ -1,13 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: models_category/pb/qm/dft/ksdft/enum_options.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from typing import Any
8
-
9
- from pydantic import RootModel
10
-
11
-
12
- class ESSE(RootModel[Any]):
13
- root: Any
@@ -1,64 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: models_category/pb/qm/dft/ksdft/gga.json
3
- # version: 0.25.5
4
-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Optional, Union
9
-
10
- from pydantic import BaseModel, Field
11
-
12
-
13
- class SlugifiedEntry(BaseModel):
14
- name: str
15
- """
16
- descriptive human-readable name of entry
17
- """
18
- slug: str
19
- """
20
- machine-readable identifier
21
- """
22
-
23
-
24
- class SlugifiedEntryOrSlug(Enum):
25
- gga = "gga"
26
-
27
-
28
- class SlugifiedEntryOrSlug81(Enum):
29
- ksdft = "ksdft"
30
-
31
-
32
- class SlugifiedEntryOrSlug82(Enum):
33
- dft = "dft"
34
-
35
-
36
- class SlugifiedEntryOrSlug83(Enum):
37
- qm = "qm"
38
-
39
-
40
- class SlugifiedEntryOrSlug84(Enum):
41
- pb = "pb"
42
-
43
-
44
- class DFTGGAFunctionalCategorySchema(BaseModel):
45
- subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
46
- """
47
- contains either object with slugified entry or slug only as a string
48
- """
49
- type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug81]] = Field(None, title="slugified entry or slug")
50
- """
51
- contains either object with slugified entry or slug only as a string
52
- """
53
- tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug82]] = Field(None, title="slugified entry or slug")
54
- """
55
- contains either object with slugified entry or slug only as a string
56
- """
57
- tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug83]] = Field(None, title="slugified entry or slug")
58
- """
59
- contains either object with slugified entry or slug only as a string
60
- """
61
- tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug84]] = Field(None, title="slugified entry or slug")
62
- """
63
- contains either object with slugified entry or slug only as a string
64
- """