@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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@@ -1,20 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: system/soft_removable.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 Optional
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-
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- from pydantic import BaseModel
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-
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-
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- class SoftRemovableEntitySchema(BaseModel):
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- removedAt: Optional[str] = None
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- """
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- Timestamp of the moment when entity was removed
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- """
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- removed: Optional[bool] = None
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- """
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- Identifies that entity was removed
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- """
@@ -1,20 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: system/status.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 List, Optional
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-
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- from pydantic import BaseModel
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-
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-
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- class StatusTrackItem(BaseModel):
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- trackedAt: float
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- status: str
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- repetition: Optional[float] = None
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-
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-
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- class StatusSchema(BaseModel):
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- status: Optional[str] = None
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- statusTrack: Optional[List[StatusTrackItem]] = None
@@ -1,16 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: system/tags.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 List, Optional
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-
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- from pydantic import BaseModel
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-
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-
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- class EntityTagsSchema(BaseModel):
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- tags: Optional[List[str]] = None
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- """
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- entity tags
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- """
@@ -1,22 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: system/timestampable.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 Optional
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-
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- from pydantic import AwareDatetime, BaseModel
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-
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-
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- class TimestampableEntitySchema(BaseModel):
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- createdAt: Optional[AwareDatetime] = None
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- """
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- entity creation time
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- """
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- updatedAt: Optional[AwareDatetime] = None
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- """
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- entity last modification time
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- """
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- createdBy: Optional[str] = None
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- updatedBy: Optional[str] = None
@@ -1,13 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: system/use_values.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 Optional
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-
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- from pydantic import BaseModel
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-
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- class UseValuesSchema(BaseModel):
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- useValues: Optional[bool] = None
@@ -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
@@ -1,41 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: 3pse/db/nist_jarvis/2024.3.13/atoms.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, List, Optional
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-
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- from pydantic import BaseModel, ConfigDict, Field, RootModel
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-
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-
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- class ArrayOf3NumberElementsSchema(RootModel[List[Any]]):
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- root: List[Any] = Field(..., title="array of 3 number elements schema")
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-
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-
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- class NISTJARVISAtomsSchema(BaseModel):
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- model_config = ConfigDict(
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- extra="forbid",
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- )
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- lattice_mat: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, max_length=3, min_length=3)
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- """
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- Crystal lattice vectors as a 3x3 matrix, in Angstroms
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- """
24
- coords: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, min_length=1)
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- """
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- Atomic coordinates for each atom in the unit cell
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- """
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- elements: Optional[List[str]] = Field(None, min_length=1)
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- """
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- Atomic elements for each atom in the unit cell in the same order as `coords`
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- """
32
- abc: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
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- angles: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
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- cartesian: Optional[bool] = None
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- """
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- True if the coordinates are in Cartesian space, false if in fractional space
37
- """
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- props: Optional[List[str]] = None
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- """
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- Additional properties for each of the atoms
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- """
@@ -1,55 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: 3pse/db/nist_jarvis/2024.3.13/db_entry.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, List, Optional
8
-
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- from pydantic import BaseModel, ConfigDict, Field, RootModel
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-
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-
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- class ArrayOf3NumberElementsSchema(RootModel[List[Any]]):
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- root: List[Any] = Field(..., title="array of 3 number elements schema")
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-
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-
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- class NISTJARVISAtomsSchema(BaseModel):
17
- model_config = ConfigDict(
18
- extra="forbid",
19
- )
20
- lattice_mat: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, max_length=3, min_length=3)
21
- """
22
- Crystal lattice vectors as a 3x3 matrix, in Angstroms
23
- """
24
- coords: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, min_length=1)
25
- """
26
- Atomic coordinates for each atom in the unit cell
27
- """
28
- elements: Optional[List[str]] = Field(None, min_length=1)
29
- """
30
- Atomic elements for each atom in the unit cell in the same order as `coords`
31
- """
32
- abc: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
33
- angles: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
34
- cartesian: Optional[bool] = None
35
- """
36
- True if the coordinates are in Cartesian space, false if in fractional space
37
- """
38
- props: Optional[List[str]] = None
39
- """
40
- Additional properties for each of the atoms
41
- """
42
-
43
-
44
- class NISTJARVISAtomsSchema1(BaseModel):
45
- model_config = ConfigDict(
46
- extra="allow",
47
- )
48
- atoms: Optional[NISTJARVISAtomsSchema] = Field(None, title="NIST JARVIS Atoms schema")
49
- """
50
- NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571
51
- """
52
- jid: Optional[str] = None
53
- """
54
- The id of the entry in the database, e.g. JVASP-677
55
- """
@@ -1,3 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: schema
3
- # version: 0.25.5