@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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@@ -1,13 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: methods_category/mathematical/opt/root/enum_options.json
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- # version: 0.25.5
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- from __future__ import annotations
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-
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- from typing import Any
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- # generated by datamodel-codegen:
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- # version: 0.25.5
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-
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- name: str
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- """
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- slug: str
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- class SlugifiedEntryOrSlug(Enum):
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- class SlugifiedEntryOrSlug117(Enum):
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- opt = "opt"
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- class IterativeMethodForRootFindingCategorySchema(BaseModel):
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- tier3: 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, SlugifiedEntryOrSlug117]] = 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, SlugifiedEntryOrSlug118]] = Field(None, title="slugified entry or slug")
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- type: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- """
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- """
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- subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
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- # generated by datamodel-codegen:
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- # filename: methods_category/mathematical/regression.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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- least_squares = "least_squares"
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- class LinearMethodsCategorySchema(BaseModel):
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- type: 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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- subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug236]] = 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, 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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- # filename: schema
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- # generated by datamodel-codegen:
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- # filename: methods_category/physical/enum_options.json
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- # version: 0.25.5
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- from typing import Any
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- # generated by datamodel-codegen:
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- # filename: methods_category/physical/qm.json
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- from pydantic import BaseModel, Field
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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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- qm = "qm"
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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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- 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: methods_category/physical/qm/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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@@ -1,52 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: methods_category/physical/qm/wf.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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- 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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- class SlugifiedEntryOrSlug(Enum):
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- wf = "wf"
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- class SlugifiedEntryOrSlug275(Enum):
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- qm = "qm"
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-
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- class MethodsRelatedToWaveFunctionsSchema(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, SlugifiedEntryOrSlug275]] = 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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- """
@@ -1,62 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: methods_category/physical/qm/wf/ao.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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- 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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- ao = "ao"
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-
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- class SlugifiedEntryOrSlug6(Enum):
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- pople = "pople"
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- dunning = "dunning"
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- other = "other"
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-
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- class SlugifiedEntryOrSlug7(Enum):
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- wf = "wf"
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-
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-
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- class SlugifiedEntryOrSlug8(Enum):
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- qm = "qm"
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-
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-
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- class ApproximatingTheElectronicWaveFunctionWithAAtomicOrbitalBasisSchema(BaseModel):
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- type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
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- """
45
- contains either object with slugified entry or slug only as a string
46
- """
47
- subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug6]] = Field(None, title="slugified entry or slug")
48
- """
49
- contains either object with slugified entry or slug only as a string
50
- """
51
- tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug7]] = Field(None, title="slugified entry or slug")
52
- """
53
- contains either object with slugified entry or slug only as a string
54
- """
55
- tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug8]] = Field(None, title="slugified entry or slug")
56
- """
57
- contains either object with slugified entry or slug only as a string
58
- """
59
- tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
60
- """
61
- contains either object with slugified entry or slug only as a string
62
- """
@@ -1,60 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: methods_category/physical/qm/wf/ao/dunning.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
- dunning = "dunning"
26
-
27
-
28
- class SlugifiedEntryOrSlug68(Enum):
29
- ao = "ao"
30
-
31
-
32
- class SlugifiedEntryOrSlug69(Enum):
33
- wf = "wf"
34
-
35
-
36
- class SlugifiedEntryOrSlug70(Enum):
37
- qm = "qm"
38
-
39
-
40
- class DunningCorrelationConsistentBasisSetCategorySchema(BaseModel):
41
- subtype: 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
- type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug68]] = 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, SlugifiedEntryOrSlug69]] = 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, SlugifiedEntryOrSlug70]] = Field(None, title="slugified entry or slug")
54
- """
55
- contains either object with slugified entry or slug only as a string
56
- """
57
- tier3: 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
- """
@@ -1,60 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: methods_category/physical/qm/wf/ao/other.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
- other = "other"
26
-
27
-
28
- class SlugifiedEntryOrSlug190(Enum):
29
- ao = "ao"
30
-
31
-
32
- class SlugifiedEntryOrSlug191(Enum):
33
- wf = "wf"
34
-
35
-
36
- class SlugifiedEntryOrSlug192(Enum):
37
- qm = "qm"
38
-
39
-
40
- class OtherNeitherPopleNorDunningBasisSetCategorySchema(BaseModel):
41
- subtype: 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
- type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug190]] = 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, SlugifiedEntryOrSlug191]] = 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, SlugifiedEntryOrSlug192]] = Field(None, title="slugified entry or slug")
54
- """
55
- contains either object with slugified entry or slug only as a string
56
- """
57
- tier3: 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
- """
@@ -1,60 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: methods_category/physical/qm/wf/ao/pople.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
- pople = "pople"
26
-
27
-
28
- class SlugifiedEntryOrSlug205(Enum):
29
- ao = "ao"
30
-
31
-
32
- class SlugifiedEntryOrSlug206(Enum):
33
- wf = "wf"
34
-
35
-
36
- class SlugifiedEntryOrSlug207(Enum):
37
- qm = "qm"
38
-
39
-
40
- class PopleBasisSetCategorySchema(BaseModel):
41
- subtype: 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
- type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug205]] = 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, SlugifiedEntryOrSlug206]] = 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, SlugifiedEntryOrSlug207]] = Field(None, title="slugified entry or slug")
54
- """
55
- contains either object with slugified entry or slug only as a string
56
- """
57
- tier3: 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
- """
@@ -1,13 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: methods_category/physical/qm/wf/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
@@ -1,63 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: methods_category/physical/qm/wf/psp.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
- psp = "psp"
26
-
27
-
28
- class SlugifiedEntryOrSlug213(Enum):
29
- us = "us"
30
- nc = "nc"
31
- paw = "paw"
32
- coulomb = "coulomb"
33
-
34
-
35
- class SlugifiedEntryOrSlug214(Enum):
36
- wf = "wf"
37
-
38
-
39
- class SlugifiedEntryOrSlug215(Enum):
40
- qm = "qm"
41
-
42
-
43
- class PseudopotentialCategorySchema(BaseModel):
44
- type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
45
- """
46
- contains either object with slugified entry or slug only as a string
47
- """
48
- subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug213]] = Field(None, title="slugified entry or slug")
49
- """
50
- contains either object with slugified entry or slug only as a string
51
- """
52
- tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug214]] = Field(None, title="slugified entry or slug")
53
- """
54
- contains either object with slugified entry or slug only as a string
55
- """
56
- tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug215]] = Field(None, title="slugified entry or slug")
57
- """
58
- contains either object with slugified entry or slug only as a string
59
- """
60
- tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
61
- """
62
- contains either object with slugified entry or slug only as a string
63
- """
@@ -1,56 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: methods_category/physical/qm/wf/pw.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
- pw = "pw"
26
-
27
-
28
- class SlugifiedEntryOrSlug220(Enum):
29
- wf = "wf"
30
-
31
-
32
- class SlugifiedEntryOrSlug221(Enum):
33
- qm = "qm"
34
-
35
-
36
- class PlaneWaveCatgeorySchema(BaseModel):
37
- type: 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, SlugifiedEntryOrSlug220]] = 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, SlugifiedEntryOrSlug221]] = Field(None, title="slugified entry or slug")
46
- """
47
- contains either object with slugified entry or slug only as a string
48
- """
49
- tier3: 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
- """