mat3ra-esse 2024.12.19.post1__py3-none-any.whl → 2025.4.3.post0__py3-none-any.whl

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  1. mat3ra/esse/data/examples.py +1 -1
  2. mat3ra/esse/data/properties.py +2 -2
  3. mat3ra/esse/data/schemas.py +1 -1
  4. mat3ra/esse/models/__init__.py +1 -1
  5. mat3ra/esse/models/core/__init__.py +1 -1
  6. mat3ra/esse/models/core/abstract/_2d_data.py +17 -0
  7. mat3ra/esse/models/core/abstract/_2d_plot.py +34 -0
  8. mat3ra/esse/models/core/abstract/_3d_grid.py +14 -0
  9. mat3ra/esse/models/core/abstract/_3d_tensor.py +19 -0
  10. mat3ra/esse/models/core/abstract/_3d_vector_basis.py +15 -0
  11. mat3ra/esse/models/core/abstract/__init__.py +1 -1
  12. mat3ra/esse/models/core/abstract/point.py +1 -1
  13. mat3ra/esse/models/core/abstract/vector.py +1 -1
  14. mat3ra/esse/models/core/primitive/_1d_data_series.py +13 -0
  15. mat3ra/esse/models/core/primitive/_3d_lattice.py +34 -0
  16. mat3ra/esse/models/core/primitive/__init__.py +1 -1
  17. mat3ra/esse/models/core/primitive/array_of_3_booleans.py +1 -1
  18. mat3ra/esse/models/core/primitive/array_of_3_numbers.py +1 -1
  19. mat3ra/esse/models/core/primitive/array_of_ids.py +1 -1
  20. mat3ra/esse/models/core/primitive/array_of_strings.py +1 -1
  21. mat3ra/esse/models/core/primitive/axis.py +1 -1
  22. mat3ra/esse/models/core/primitive/group_info.py +1 -1
  23. mat3ra/esse/models/core/primitive/integer_one_or_zero.py +1 -1
  24. mat3ra/esse/models/core/primitive/integer_positive_single_digit.py +11 -0
  25. mat3ra/esse/models/core/primitive/linked_list/__init__.py +1 -1
  26. mat3ra/esse/models/core/primitive/linked_list/base_node.py +1 -1
  27. mat3ra/esse/models/core/primitive/linked_list/named_node.py +1 -1
  28. mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py +1 -1
  29. mat3ra/esse/models/core/primitive/linked_list/node_with_type.py +1 -1
  30. mat3ra/esse/models/core/primitive/scalar.py +1 -1
  31. mat3ra/esse/models/core/primitive/slugified_entry.py +1 -1
  32. mat3ra/esse/models/core/primitive/slugified_entry_or_slug.py +1 -1
  33. mat3ra/esse/models/core/primitive/string.py +1 -1
  34. mat3ra/esse/models/core/reference/__init__.py +2 -2
  35. mat3ra/esse/models/core/reference/exabyte.py +1 -1
  36. mat3ra/esse/models/core/reference/experiment/__init__.py +1 -1
  37. mat3ra/esse/models/core/reference/experiment/condition.py +1 -1
  38. mat3ra/esse/models/core/reference/experiment/location.py +1 -1
  39. mat3ra/esse/models/core/reference/literature/__init__.py +1 -1
  40. mat3ra/esse/models/core/reference/literature/name.py +1 -1
  41. mat3ra/esse/models/core/reference/literature/pages.py +1 -1
  42. mat3ra/esse/models/core/reference/modeling/__init__.py +2 -2
  43. mat3ra/esse/models/core/reference/modeling/exabyte.py +2 -2
  44. mat3ra/esse/models/core/reusable/__init__.py +1 -1
  45. mat3ra/esse/models/core/reusable/atomic_data/__init__.py +1 -1
  46. mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py +1 -1
  47. mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py +1 -1
  48. mat3ra/esse/models/core/reusable/atomic_data/value_number.py +1 -1
  49. mat3ra/esse/models/core/reusable/atomic_data/value_string.py +1 -1
  50. mat3ra/esse/models/core/reusable/atomic_data_per_orbital_numeric.py +1 -1
  51. mat3ra/esse/models/core/reusable/atomic_data_per_orbital_pair_numeric.py +1 -1
  52. mat3ra/esse/models/core/reusable/atomic_orbital.py +1 -1
  53. mat3ra/esse/models/core/reusable/atomic_scalars.py +1 -1
  54. mat3ra/esse/models/core/reusable/atomic_strings.py +1 -1
  55. mat3ra/esse/models/core/reusable/atomic_vectors.py +1 -1
  56. mat3ra/esse/models/core/reusable/band_gap.py +1 -1
  57. mat3ra/esse/models/core/reusable/categories.py +1 -1
  58. mat3ra/esse/models/core/reusable/category_path.py +1 -1
  59. mat3ra/esse/models/core/reusable/dielectric_tensor_component.py +1 -1
  60. mat3ra/esse/models/core/reusable/energy.py +3 -3
  61. mat3ra/esse/models/core/reusable/file_metadata.py +1 -1
  62. mat3ra/esse/models/core/reusable/frequency_function_matrix.py +1 -1
  63. mat3ra/esse/models/core/reusable/object_storage_container_data.py +1 -1
  64. mat3ra/esse/models/definitions/__init__.py +1 -1
  65. mat3ra/esse/models/definitions/constants.py +40 -0
  66. mat3ra/esse/models/definitions/units.py +4 -4
  67. mat3ra/esse/models/element.py +11 -12
  68. mat3ra/esse/models/in_memory_entity/__init__.py +1 -1
  69. mat3ra/esse/models/in_memory_entity/base.py +2 -35
  70. mat3ra/esse/models/in_memory_entity/defaultable.py +2 -35
  71. mat3ra/esse/models/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.py +61 -0
  72. mat3ra/esse/models/in_memory_entity/named.py +2 -35
  73. mat3ra/esse/models/in_memory_entity/named_defaultable.py +2 -35
  74. mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py +2 -35
  75. mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py +1 -34
  76. mat3ra/esse/models/job/__init__.py +15 -630
  77. mat3ra/esse/models/job/base.py +2 -34
  78. mat3ra/esse/models/job/compute.py +1 -1
  79. mat3ra/esse/models/material/__init__.py +46 -76
  80. mat3ra/esse/models/material/consistency_check.py +40 -0
  81. mat3ra/esse/models/material/conventional.py +1 -1
  82. mat3ra/esse/models/method/__init__.py +1 -1
  83. mat3ra/esse/models/method/categorized_method.py +1 -1
  84. mat3ra/esse/models/method/method_parameters.py +1 -1
  85. mat3ra/esse/models/method/unit_method.py +1 -1
  86. mat3ra/esse/models/methods_category/mathematical/__init__.py +1 -1
  87. mat3ra/esse/models/methods_category/mathematical/diff/__init__.py +1 -1
  88. mat3ra/esse/models/methods_category/mathematical/diff/enum_options.py +1 -1
  89. mat3ra/esse/models/methods_category/mathematical/diff/fd.py +1 -1
  90. mat3ra/esse/models/methods_category/mathematical/discr/__init__.py +1 -1
  91. mat3ra/esse/models/methods_category/mathematical/discr/enum_options.py +1 -1
  92. mat3ra/esse/models/methods_category/mathematical/discr/mesh/__init__.py +1 -1
  93. mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py +1 -1
  94. mat3ra/esse/models/methods_category/mathematical/discr/mesh/hybrid.py +1 -1
  95. mat3ra/esse/models/methods_category/mathematical/discr/mesh/nstruct.py +1 -1
  96. mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/__init__.py +1 -1
  97. mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py +1 -1
  98. mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/enum_options.py +1 -1
  99. mat3ra/esse/models/methods_category/mathematical/enum_options.py +1 -1
  100. mat3ra/esse/models/methods_category/mathematical/fapprx/__init__.py +1 -1
  101. mat3ra/esse/models/methods_category/mathematical/fapprx/basisexp.py +1 -1
  102. mat3ra/esse/models/methods_category/mathematical/fapprx/enum_options.py +1 -1
  103. mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/__init__.py +1 -1
  104. mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/enum_options.py +1 -1
  105. mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/lin.py +1 -1
  106. mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/poly.py +1 -1
  107. mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/spline.py +1 -1
  108. mat3ra/esse/models/methods_category/mathematical/intgr/__init__.py +1 -1
  109. mat3ra/esse/models/methods_category/mathematical/intgr/analytic/__init__.py +1 -1
  110. mat3ra/esse/models/methods_category/mathematical/intgr/analytic/enum_options.py +1 -1
  111. mat3ra/esse/models/methods_category/mathematical/intgr/analytic/volume.py +1 -1
  112. mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/__init__.py +1 -1
  113. mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/enum_options.py +1 -1
  114. mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order1.py +1 -1
  115. mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order2.py +1 -1
  116. mat3ra/esse/models/methods_category/mathematical/intgr/enum_options.py +1 -1
  117. mat3ra/esse/models/methods_category/mathematical/intgr/numquad/__init__.py +1 -1
  118. mat3ra/esse/models/methods_category/mathematical/intgr/numquad/enum_options.py +1 -1
  119. mat3ra/esse/models/methods_category/mathematical/intgr/numquad/gauss.py +1 -1
  120. mat3ra/esse/models/methods_category/mathematical/intgr/numquad/newcot.py +1 -1
  121. mat3ra/esse/models/methods_category/mathematical/intgr/transf/__init__.py +1 -1
  122. mat3ra/esse/models/methods_category/mathematical/intgr/transf/enum_options.py +1 -1
  123. mat3ra/esse/models/methods_category/mathematical/intgr/transf/fourier.py +1 -1
  124. mat3ra/esse/models/methods_category/mathematical/linalg/__init__.py +1 -1
  125. mat3ra/esse/models/methods_category/mathematical/linalg/dcomp.py +1 -1
  126. mat3ra/esse/models/methods_category/mathematical/linalg/diag/__init__.py +1 -1
  127. mat3ra/esse/models/methods_category/mathematical/linalg/diag/davidson.py +1 -1
  128. mat3ra/esse/models/methods_category/mathematical/linalg/diag/enum_options.py +1 -1
  129. mat3ra/esse/models/methods_category/mathematical/linalg/enum_options.py +1 -1
  130. mat3ra/esse/models/methods_category/mathematical/linalg/lintra.py +1 -1
  131. mat3ra/esse/models/methods_category/mathematical/linalg/matf.py +1 -1
  132. mat3ra/esse/models/methods_category/mathematical/opt/__init__.py +1 -1
  133. mat3ra/esse/models/methods_category/mathematical/opt/diff/__init__.py +1 -1
  134. mat3ra/esse/models/methods_category/mathematical/opt/diff/bracket.py +1 -1
  135. mat3ra/esse/models/methods_category/mathematical/opt/diff/enum_options.py +1 -1
  136. mat3ra/esse/models/methods_category/mathematical/opt/diff/local.py +1 -1
  137. mat3ra/esse/models/methods_category/mathematical/opt/diff/order1.py +1 -1
  138. mat3ra/esse/models/methods_category/mathematical/opt/diff/order2.py +1 -1
  139. mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/__init__.py +1 -1
  140. mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/cg.py +1 -1
  141. mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/enum_options.py +1 -1
  142. mat3ra/esse/models/methods_category/mathematical/opt/enum_options.py +1 -1
  143. mat3ra/esse/models/methods_category/mathematical/opt/ndiff/__init__.py +1 -1
  144. mat3ra/esse/models/methods_category/mathematical/opt/ndiff/direct.py +1 -1
  145. mat3ra/esse/models/methods_category/mathematical/opt/ndiff/enum_options.py +1 -1
  146. mat3ra/esse/models/methods_category/mathematical/opt/ndiff/pop.py +1 -1
  147. mat3ra/esse/models/methods_category/mathematical/opt/ndiff/stoch.py +1 -1
  148. mat3ra/esse/models/methods_category/mathematical/opt/root/__init__.py +1 -1
  149. mat3ra/esse/models/methods_category/mathematical/opt/root/bracket.py +1 -1
  150. mat3ra/esse/models/methods_category/mathematical/opt/root/enum_options.py +1 -1
  151. mat3ra/esse/models/methods_category/mathematical/opt/root/iter.py +1 -1
  152. mat3ra/esse/models/methods_category/mathematical/regression.py +1 -1
  153. mat3ra/esse/models/methods_category/physical/__init__.py +1 -1
  154. mat3ra/esse/models/methods_category/physical/enum_options.py +1 -1
  155. mat3ra/esse/models/methods_category/physical/qm/__init__.py +1 -1
  156. mat3ra/esse/models/methods_category/physical/qm/enum_options.py +1 -1
  157. mat3ra/esse/models/methods_category/physical/qm/wf/__init__.py +1 -1
  158. mat3ra/esse/models/methods_category/physical/qm/wf/ao/__init__.py +1 -1
  159. mat3ra/esse/models/methods_category/physical/qm/wf/ao/dunning.py +1 -1
  160. mat3ra/esse/models/methods_category/physical/qm/wf/ao/other.py +1 -1
  161. mat3ra/esse/models/methods_category/physical/qm/wf/ao/pople.py +1 -1
  162. mat3ra/esse/models/methods_category/physical/qm/wf/enum_options.py +1 -1
  163. mat3ra/esse/models/methods_category/physical/qm/wf/psp.py +1 -1
  164. mat3ra/esse/models/methods_category/physical/qm/wf/pw.py +1 -1
  165. mat3ra/esse/models/methods_category/physical/qm/wf/smearing.py +1 -1
  166. mat3ra/esse/models/methods_category/physical/qm/wf/tetrahedron.py +1 -1
  167. mat3ra/esse/models/methods_directory/legacy/__init__.py +1 -1
  168. mat3ra/esse/models/methods_directory/legacy/localorbital.py +1 -1
  169. mat3ra/esse/models/methods_directory/legacy/pseudopotential.py +1 -1
  170. mat3ra/esse/models/methods_directory/legacy/regression.py +1 -1
  171. mat3ra/esse/models/methods_directory/legacy/unknown.py +1 -1
  172. mat3ra/esse/models/methods_directory/mathematical/__init__.py +1 -1
  173. mat3ra/esse/models/methods_directory/mathematical/cg.py +1 -1
  174. mat3ra/esse/models/methods_directory/mathematical/davidson.py +1 -1
  175. mat3ra/esse/models/methods_directory/mathematical/regression/__init__.py +1 -1
  176. mat3ra/esse/models/methods_directory/mathematical/regression/data.py +1 -1
  177. mat3ra/esse/models/methods_directory/mathematical/regression/dataset.py +1 -1
  178. mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/__init__.py +1 -1
  179. mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py +1 -1
  180. mat3ra/esse/models/methods_directory/mathematical/regression/linear/__init__.py +1 -1
  181. mat3ra/esse/models/methods_directory/mathematical/regression/linear/data_per_property.py +1 -1
  182. mat3ra/esse/models/methods_directory/mathematical/regression/per_feature_item.py +1 -1
  183. mat3ra/esse/models/methods_directory/mathematical/regression/precision.py +1 -1
  184. mat3ra/esse/models/methods_directory/mathematical/regression/precision_per_property.py +1 -1
  185. mat3ra/esse/models/methods_directory/physical/__init__.py +1 -1
  186. mat3ra/esse/models/methods_directory/physical/ao/__init__.py +1 -1
  187. mat3ra/esse/models/methods_directory/physical/ao/dunning.py +1 -1
  188. mat3ra/esse/models/methods_directory/physical/ao/enum_options.py +1 -1
  189. mat3ra/esse/models/methods_directory/physical/ao/other.py +1 -1
  190. mat3ra/esse/models/methods_directory/physical/ao/pople.py +1 -1
  191. mat3ra/esse/models/methods_directory/physical/psp/__init__.py +1 -1
  192. mat3ra/esse/models/methods_directory/physical/psp/file.py +1 -1
  193. mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +1 -1
  194. mat3ra/esse/models/methods_directory/physical/pw.py +1 -1
  195. mat3ra/esse/models/methods_directory/physical/smearing.py +1 -1
  196. mat3ra/esse/models/methods_directory/physical/tetrahedron.py +1 -1
  197. mat3ra/esse/models/model/__init__.py +1 -1
  198. mat3ra/esse/models/model/categorized_model.py +1 -1
  199. mat3ra/esse/models/model/mixins/__init__.py +1 -1
  200. mat3ra/esse/models/model/mixins/dft/__init__.py +1 -3
  201. mat3ra/esse/models/model/mixins/dft/double_hybrid_functional.py +1 -1
  202. mat3ra/esse/models/model/mixins/dft/enum_options.py +1 -1
  203. mat3ra/esse/models/model/mixins/dft/gga_functional.py +1 -1
  204. mat3ra/esse/models/model/mixins/dft/hybrid_functional.py +1 -1
  205. mat3ra/esse/models/model/mixins/dft/lda_functional.py +1 -1
  206. mat3ra/esse/models/model/mixins/dft/mgga_functional.py +1 -1
  207. mat3ra/esse/models/model/mixins/dispersion_correction.py +1 -1
  208. mat3ra/esse/models/model/mixins/enum_options.py +1 -1
  209. mat3ra/esse/models/model/mixins/hubbard.py +1 -1
  210. mat3ra/esse/models/model/mixins/spin_orbit_coupling.py +1 -1
  211. mat3ra/esse/models/model/mixins/spin_polarization.py +1 -1
  212. mat3ra/esse/models/model/model_parameters.py +1 -1
  213. mat3ra/esse/models/model/model_without_method.py +1 -1
  214. mat3ra/esse/models/models_category/__init__.py +1 -1
  215. mat3ra/esse/models/models_category/enum_options.py +1 -1
  216. mat3ra/esse/models/models_category/pb/__init__.py +1 -1
  217. mat3ra/esse/models/models_category/pb/enum_options.py +1 -1
  218. mat3ra/esse/models/models_category/pb/qm/__init__.py +1 -1
  219. mat3ra/esse/models/models_category/pb/qm/abin/__init__.py +1 -1
  220. mat3ra/esse/models/models_category/pb/qm/abin/enum_options.py +1 -1
  221. mat3ra/esse/models/models_category/pb/qm/abin/gw.py +1 -1
  222. mat3ra/esse/models/models_category/pb/qm/dft/__init__.py +1 -1
  223. mat3ra/esse/models/models_category/pb/qm/dft/enum_options.py +1 -1
  224. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/__init__.py +1 -1
  225. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/double_hybrid.py +1 -1
  226. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/enum_options.py +1 -1
  227. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/gga.py +1 -1
  228. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/hybrid.py +1 -1
  229. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/lda.py +1 -1
  230. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/mgga.py +1 -1
  231. mat3ra/esse/models/models_category/pb/qm/enum_options.py +1 -1
  232. mat3ra/esse/models/models_category/pb/qm/semp.py +1 -1
  233. mat3ra/esse/models/models_category/st/__init__.py +1 -1
  234. mat3ra/esse/models/models_category/st/det/__init__.py +1 -1
  235. mat3ra/esse/models/models_category/st/det/enum_options.py +1 -1
  236. mat3ra/esse/models/models_category/st/det/ml/__init__.py +1 -1
  237. mat3ra/esse/models/models_category/st/det/ml/enum_options.py +1 -1
  238. mat3ra/esse/models/models_category/st/det/ml/re.py +1 -1
  239. mat3ra/esse/models/models_category/st/enum_options.py +1 -1
  240. mat3ra/esse/models/models_directory/__init__.py +1 -1
  241. mat3ra/esse/models/models_directory/double_hybrid.py +1 -1
  242. mat3ra/esse/models/models_directory/gga.py +1 -1
  243. mat3ra/esse/models/models_directory/gw.py +1 -1
  244. mat3ra/esse/models/models_directory/hybrid.py +1 -1
  245. mat3ra/esse/models/models_directory/lda.py +1 -1
  246. mat3ra/esse/models/models_directory/legacy/__init__.py +1 -1
  247. mat3ra/esse/models/models_directory/legacy/dft.py +1 -1
  248. mat3ra/esse/models/models_directory/legacy/ml.py +1 -1
  249. mat3ra/esse/models/models_directory/legacy/unknown.py +1 -1
  250. mat3ra/esse/models/models_directory/mgga.py +1 -1
  251. mat3ra/esse/models/models_directory/re.py +1 -1
  252. mat3ra/esse/models/project.py +1 -34
  253. mat3ra/esse/models/properties_directory/__init__.py +1 -1
  254. mat3ra/esse/models/properties_directory/derived_properties.py +12 -13
  255. mat3ra/esse/models/properties_directory/electronic_configuration.py +1 -1
  256. mat3ra/esse/models/properties_directory/elemental/__init__.py +1 -1
  257. mat3ra/esse/models/properties_directory/elemental/atomic_radius.py +5 -6
  258. mat3ra/esse/models/properties_directory/elemental/electronegativity.py +1 -1
  259. mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +1 -1
  260. mat3ra/esse/models/properties_directory/non_scalar/__init__.py +1 -1
  261. mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +5 -6
  262. mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +1 -1
  263. mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +2 -11
  264. mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +3 -3
  265. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +5 -5
  266. mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py +1 -1
  267. mat3ra/esse/models/properties_directory/non_scalar/file_content.py +1 -1
  268. mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py +1 -1
  269. mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py +1 -1
  270. mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py +1 -1
  271. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +6 -15
  272. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +5 -5
  273. mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +3 -3
  274. mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +3 -3
  275. mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +4 -4
  276. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +27 -27
  277. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +5 -5
  278. mat3ra/esse/models/properties_directory/scalar/__init__.py +1 -1
  279. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +3 -3
  280. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +3 -3
  281. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +3 -3
  282. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +3 -3
  283. mat3ra/esse/models/properties_directory/scalar/pressure.py +1 -1
  284. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +3 -3
  285. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +3 -3
  286. mat3ra/esse/models/properties_directory/scalar/total_energy.py +3 -3
  287. mat3ra/esse/models/properties_directory/scalar/total_force.py +1 -1
  288. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +3 -3
  289. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +3 -3
  290. mat3ra/esse/models/properties_directory/structural/__init__.py +1 -1
  291. mat3ra/esse/models/properties_directory/structural/atomic_forces.py +1 -1
  292. mat3ra/esse/models/properties_directory/structural/basis/__init__.py +10 -36
  293. mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py +1 -1
  294. mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py +1 -1
  295. mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py +5 -6
  296. mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py +1 -1
  297. mat3ra/esse/models/properties_directory/structural/basis/atomic_label.py +14 -0
  298. mat3ra/esse/models/properties_directory/structural/basis/bonds.py +1 -1
  299. mat3ra/esse/models/properties_directory/structural/density.py +1 -1
  300. mat3ra/esse/models/properties_directory/structural/elemental_ratio.py +1 -1
  301. mat3ra/esse/models/properties_directory/structural/inchi.py +1 -1
  302. mat3ra/esse/models/properties_directory/structural/inchi_key.py +1 -1
  303. mat3ra/esse/models/properties_directory/structural/lattice/__init__.py +14 -17
  304. mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py +10 -7
  305. mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py +5 -6
  306. mat3ra/esse/models/properties_directory/structural/lattice/type_enum.py +2 -2
  307. mat3ra/esse/models/properties_directory/structural/lattice/type_extended_enum.py +4 -3
  308. mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +1 -1
  309. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +5 -5
  310. mat3ra/esse/models/properties_directory/structural/p_norm.py +1 -1
  311. mat3ra/esse/models/properties_directory/structural/patterns/__init__.py +1 -1
  312. mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +1 -1
  313. mat3ra/esse/models/properties_directory/structural/patterns/ring.py +1 -1
  314. mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +1 -1
  315. mat3ra/esse/models/properties_directory/structural/symmetry.py +1 -1
  316. mat3ra/esse/models/properties_directory/structural/volume.py +1 -1
  317. mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py +1 -1
  318. mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py +1 -1
  319. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +3 -3
  320. mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py +1 -1
  321. mat3ra/esse/models/property/__init__.py +1 -1
  322. mat3ra/esse/models/property/base/The_source_of_a_property/__init__.py +1 -3
  323. mat3ra/esse/models/property/base/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +1 -1
  324. mat3ra/esse/models/property/base/__init__.py +0 -32
  325. mat3ra/esse/models/property/base.py +200 -0
  326. mat3ra/esse/models/property/meta/The_source_of_a_property/__init__.py +1 -3
  327. mat3ra/esse/models/property/meta/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +1 -1
  328. mat3ra/esse/models/property/meta/__init__.py +0 -32
  329. mat3ra/esse/models/property/meta.py +200 -0
  330. mat3ra/esse/models/property/raw/The_source_of_a_property/__init__.py +1 -3
  331. mat3ra/esse/models/property/raw/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +1 -1
  332. mat3ra/esse/models/property/raw/__init__.py +0 -32
  333. mat3ra/esse/models/property/raw.py +200 -0
  334. mat3ra/esse/models/property/source/The_source_of_a_property/__init__.py +1 -3
  335. mat3ra/esse/models/property/source/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +1 -1
  336. mat3ra/esse/models/property/source.py +150 -0
  337. mat3ra/esse/models/software/__init__.py +1 -1
  338. mat3ra/esse/models/software/application.py +2 -35
  339. mat3ra/esse/models/software/executable.py +1 -34
  340. mat3ra/esse/models/software/flavor.py +1 -34
  341. mat3ra/esse/models/software/template.py +1 -34
  342. mat3ra/esse/models/software_directory/ml/__init__.py +1 -1
  343. mat3ra/esse/models/software_directory/ml/exabyteml.py +1 -1
  344. mat3ra/esse/models/software_directory/ml/unit/__init__.py +1 -1
  345. mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +4 -489
  346. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +1 -3
  347. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +1 -93
  348. mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +1 -93
  349. mat3ra/esse/models/software_directory/ml/unit/execution/score.py +1 -93
  350. mat3ra/esse/models/software_directory/ml/unit/execution/train.py +1 -93
  351. mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +2 -54
  352. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +2 -34
  353. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +4 -36
  354. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +2 -34
  355. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +1 -33
  356. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +1 -33
  357. mat3ra/esse/models/software_directory/modeling/__init__.py +1 -1
  358. mat3ra/esse/models/software_directory/modeling/deepmd.py +2 -34
  359. mat3ra/esse/models/software_directory/modeling/espresso/__init__.py +1 -1
  360. mat3ra/esse/models/software_directory/modeling/espresso/arguments.py +1 -1
  361. mat3ra/esse/models/software_directory/modeling/nwchem.py +2 -34
  362. mat3ra/esse/models/software_directory/modeling/unit/__init__.py +1 -1
  363. mat3ra/esse/models/software_directory/modeling/unit/execution.py +1 -93
  364. mat3ra/esse/models/software_directory/modeling/vasp.py +2 -34
  365. mat3ra/esse/models/software_directory/scripting/__init__.py +1 -1
  366. mat3ra/esse/models/software_directory/scripting/jupyter_lab.py +2 -34
  367. mat3ra/esse/models/software_directory/scripting/python.py +1 -33
  368. mat3ra/esse/models/software_directory/scripting/shell.py +2 -34
  369. mat3ra/esse/models/software_directory/scripting/unit/__init__.py +1 -1
  370. mat3ra/esse/models/software_directory/scripting/unit/execution.py +1 -93
  371. mat3ra/esse/models/system/__init__.py +1 -1
  372. mat3ra/esse/models/system/_material.py +2 -2
  373. mat3ra/esse/models/system/_parent_job.py +2 -2
  374. mat3ra/esse/models/system/_project.py +2 -2
  375. mat3ra/esse/models/system/bankable.py +1 -1
  376. mat3ra/esse/models/system/consistency_check.py +2 -8
  377. mat3ra/esse/models/system/creator.py +2 -2
  378. mat3ra/esse/models/system/creator_account.py +2 -2
  379. mat3ra/esse/models/system/database_source.py +1 -1
  380. mat3ra/esse/models/system/defaultable.py +1 -1
  381. mat3ra/esse/models/system/description.py +2 -2
  382. mat3ra/esse/models/system/entity_reference.py +2 -2
  383. mat3ra/esse/models/system/file_source.py +1 -1
  384. mat3ra/esse/models/system/has_consistency_check.py +39 -0
  385. mat3ra/esse/models/system/history.py +1 -1
  386. mat3ra/esse/models/system/iframe_message.py +1 -1
  387. mat3ra/esse/models/system/in_set.py +2 -2
  388. mat3ra/esse/models/system/is_multi_material.py +1 -1
  389. mat3ra/esse/models/system/is_outdated.py +1 -1
  390. mat3ra/esse/models/system/job_extended.py +2 -2
  391. mat3ra/esse/models/system/message.py +1 -1
  392. mat3ra/esse/models/system/metadata.py +1 -1
  393. mat3ra/esse/models/system/name.py +1 -1
  394. mat3ra/esse/models/system/owner.py +2 -2
  395. mat3ra/esse/models/system/path.py +1 -1
  396. mat3ra/esse/models/system/path_entity.py +1 -1
  397. mat3ra/esse/models/system/schema_version.py +1 -1
  398. mat3ra/esse/models/system/scope.py +1 -1
  399. mat3ra/esse/models/system/set.py +1 -1
  400. mat3ra/esse/models/system/sharing.py +1 -1
  401. mat3ra/esse/models/system/soft_removable.py +1 -1
  402. mat3ra/esse/models/system/status.py +1 -1
  403. mat3ra/esse/models/system/tags.py +1 -1
  404. mat3ra/esse/models/system/timestampable.py +5 -4
  405. mat3ra/esse/models/system/use_values.py +1 -1
  406. mat3ra/esse/models/third_party/db/nist_jarvis/{2024.3.13 → 2024_3.13}/__init__.py +1 -1
  407. mat3ra/esse/models/third_party/db/nist_jarvis/{2024.3.13 → 2024_3.13}/atoms.py +4 -4
  408. mat3ra/esse/models/third_party/db/nist_jarvis/{2024.3.13 → 2024_3.13}/db_entry.py +4 -4
  409. mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py +1 -1
  410. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py +2 -1989
  411. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py +1 -1
  412. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py +1 -1
  413. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py +1 -1
  414. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py +1 -1
  415. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py +1 -1
  416. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py +1 -1
  417. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py +6 -6
  418. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py +1 -1
  419. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py +1 -1
  420. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py +1 -1
  421. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw_x.py +1990 -0
  422. mat3ra/esse/models/workflow/__init__.py +14 -609
  423. mat3ra/esse/models/workflow/base.py +1 -34
  424. mat3ra/esse/models/workflow/base_flow.py +1 -1
  425. mat3ra/esse/models/workflow/scope.py +1 -1
  426. mat3ra/esse/models/workflow/subworkflow/__init__.py +7 -291
  427. mat3ra/esse/models/workflow/subworkflow/unit.py +6 -219
  428. mat3ra/esse/models/workflow/unit/__init__.py +8 -261
  429. mat3ra/esse/models/workflow/unit/assertion.py +1 -33
  430. mat3ra/esse/models/workflow/unit/assignment.py +1 -33
  431. mat3ra/esse/models/workflow/unit/base.py +1 -33
  432. mat3ra/esse/models/workflow/unit/condition.py +1 -33
  433. mat3ra/esse/models/workflow/unit/execution.py +1 -93
  434. mat3ra/esse/models/workflow/unit/input/__init__.py +1 -1
  435. mat3ra/esse/models/workflow/unit/input/_input.py +1 -1
  436. mat3ra/esse/models/workflow/unit/input/_inputItem.py +1 -1
  437. mat3ra/esse/models/workflow/unit/input/_inputItemId.py +1 -1
  438. mat3ra/esse/models/workflow/unit/input/_inputItemScope.py +1 -1
  439. mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py +1 -1
  440. mat3ra/esse/models/workflow/unit/input/_map_input/values.py +1 -1
  441. mat3ra/esse/models/workflow/unit/io/__init__.py +2 -34
  442. mat3ra/esse/models/workflow/unit/io/api.py +1 -1
  443. mat3ra/esse/models/workflow/unit/io/db.py +3 -3
  444. mat3ra/esse/models/workflow/unit/io/object_storage.py +1 -1
  445. mat3ra/esse/models/workflow/unit/map.py +1 -33
  446. mat3ra/esse/models/workflow/unit/processing.py +1 -33
  447. mat3ra/esse/models/workflow/unit/reduce.py +1 -33
  448. mat3ra/esse/models/workflow/unit/runtime/__init__.py +1 -1
  449. mat3ra/esse/models/workflow/unit/runtime/_runtime_item_full_object.py +1 -1
  450. mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py +1 -1
  451. mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py +1 -1
  452. mat3ra/esse/models/workflow/unit/runtime/runtime_item.py +1 -1
  453. mat3ra/esse/models/workflow/unit/runtime/runtime_items.py +1 -1
  454. mat3ra/esse/models/workflow/unit/subworkflow.py +1 -33
  455. {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.4.3.post0.dist-info}/METADATA +3 -2
  456. mat3ra_esse-2025.4.3.post0.dist-info/RECORD +471 -0
  457. {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.4.3.post0.dist-info}/WHEEL +1 -1
  458. mat3ra_esse-2024.12.19.post1.dist-info/RECORD +0 -453
  459. {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.4.3.post0.dist-info/licenses}/LICENSE.md +0 -0
  460. {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.4.3.post0.dist-info}/top_level.txt +0 -0
@@ -1,14 +1,13 @@
1
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  # generated by datamodel-codegen:
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  # filename: workflow/subworkflow/unit.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
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  from __future__ import annotations
6
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7
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  from enum import Enum
8
- from typing import Any, Dict, List, Optional, Union
8
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9
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  from pydantic import BaseModel, ConfigDict, Field, RootModel
11
- from typing_extensions import Literal
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  class Type(Enum):
@@ -63,7 +62,7 @@ class DataIODatabaseInputOutputSchema13(BaseModel):
63
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  """
64
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  db collection name
65
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  """
66
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65
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67
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  """
68
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  whether the result should be saved as draft
69
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  """
@@ -127,37 +126,6 @@ class Status(Enum):
127
126
  finished = "finished"
128
127
 
129
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130
- class Name(Enum):
131
- default = "default"
132
- atomsTooClose = "atomsTooClose"
133
- atomsOverlap = "atomsOverlap"
134
-
135
-
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- class Severity(Enum):
137
- info = "info"
138
- warning = "warning"
139
- error = "error"
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-
141
-
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- class ConsistencyCheck(BaseModel):
143
- key: str
144
- """
145
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
146
- """
147
- name: Name
148
- """
149
- Name of the consistency check that is performed, which is listed in an enum.
150
- """
151
- severity: Severity
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- """
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- Severity level of the problem, which is used in UI to differentiate.
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- """
155
- message: str
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- """
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- Message generated by the consistency check describing the problem.
158
- """
159
-
160
-
161
129
  class NameResultSchema(BaseModel):
162
130
  name: str
163
131
  """
@@ -223,7 +191,6 @@ class DataIOUnitSchema(BaseModel):
223
191
  entity slug
224
192
  """
225
193
  systemName: Optional[str] = None
226
- consistencyChecks: Optional[List[ConsistencyCheck]] = None
227
194
  schemaVersion: Optional[str] = "2022.8.16"
228
195
  """
229
196
  entity's schema version. Used to distinct between different schemas.
@@ -270,25 +237,6 @@ class InputItem(BaseModel):
270
237
  """
271
238
 
272
239
 
273
- class ConsistencyCheck132(BaseModel):
274
- key: str
275
- """
276
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
277
- """
278
- name: Name
279
- """
280
- Name of the consistency check that is performed, which is listed in an enum.
281
- """
282
- severity: Severity
283
- """
284
- Severity level of the problem, which is used in UI to differentiate.
285
- """
286
- message: str
287
- """
288
- Message generated by the consistency check describing the problem.
289
- """
290
-
291
-
292
240
  class ReduceUnitSchema(BaseModel):
293
241
  model_config = ConfigDict(
294
242
  extra="allow",
@@ -340,7 +288,6 @@ class ReduceUnitSchema(BaseModel):
340
288
  entity slug
341
289
  """
342
290
  systemName: Optional[str] = None
343
- consistencyChecks: Optional[List[ConsistencyCheck132]] = None
344
291
  schemaVersion: Optional[str] = "2022.8.16"
345
292
  """
346
293
  entity's schema version. Used to distinct between different schemas.
@@ -387,25 +334,6 @@ class WorkflowUnitInputSchema(BaseModel):
387
334
  """
388
335
 
389
336
 
390
- class ConsistencyCheck133(BaseModel):
391
- key: str
392
- """
393
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
394
- """
395
- name: Name
396
- """
397
- Name of the consistency check that is performed, which is listed in an enum.
398
- """
399
- severity: Severity
400
- """
401
- Severity level of the problem, which is used in UI to differentiate.
402
- """
403
- message: str
404
- """
405
- Message generated by the consistency check describing the problem.
406
- """
407
-
408
-
409
337
  class ConditionUnitSchema(BaseModel):
410
338
  model_config = ConfigDict(
411
339
  extra="allow",
@@ -473,7 +401,6 @@ class ConditionUnitSchema(BaseModel):
473
401
  entity slug
474
402
  """
475
403
  systemName: Optional[str] = None
476
- consistencyChecks: Optional[List[ConsistencyCheck133]] = None
477
404
  schemaVersion: Optional[str] = "2022.8.16"
478
405
  """
479
406
  entity's schema version. Used to distinct between different schemas.
@@ -509,25 +436,6 @@ class Type100(Enum):
509
436
  assertion = "assertion"
510
437
 
511
438
 
512
- class ConsistencyCheck134(BaseModel):
513
- key: str
514
- """
515
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
516
- """
517
- name: Name
518
- """
519
- Name of the consistency check that is performed, which is listed in an enum.
520
- """
521
- severity: Severity
522
- """
523
- Severity level of the problem, which is used in UI to differentiate.
524
- """
525
- message: str
526
- """
527
- Message generated by the consistency check describing the problem.
528
- """
529
-
530
-
531
439
  class AssertionUnitSchema(BaseModel):
532
440
  model_config = ConfigDict(
533
441
  extra="allow",
@@ -579,7 +487,6 @@ class AssertionUnitSchema(BaseModel):
579
487
  entity slug
580
488
  """
581
489
  systemName: Optional[str] = None
582
- consistencyChecks: Optional[List[ConsistencyCheck134]] = None
583
490
  schemaVersion: Optional[str] = "2022.8.16"
584
491
  """
585
492
  entity's schema version. Used to distinct between different schemas.
@@ -615,25 +522,6 @@ class Type101(Enum):
615
522
  execution = "execution"
616
523
 
617
524
 
618
- class ConsistencyCheck135(BaseModel):
619
- key: str
620
- """
621
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
622
- """
623
- name: Name
624
- """
625
- Name of the consistency check that is performed, which is listed in an enum.
626
- """
627
- severity: Severity
628
- """
629
- Severity level of the problem, which is used in UI to differentiate.
630
- """
631
- message: str
632
- """
633
- Message generated by the consistency check describing the problem.
634
- """
635
-
636
-
637
525
  class ApplicationSchemaBase(BaseModel):
638
526
  model_config = ConfigDict(
639
527
  extra="allow",
@@ -671,7 +559,6 @@ class ApplicationSchemaBase(BaseModel):
671
559
  entity slug
672
560
  """
673
561
  systemName: Optional[str] = None
674
- consistencyChecks: Optional[List[ConsistencyCheck135]] = None
675
562
  schemaVersion: Optional[str] = "2022.8.16"
676
563
  """
677
564
  entity's schema version. Used to distinct between different schemas.
@@ -686,25 +573,6 @@ class ApplicationSchemaBase(BaseModel):
686
573
  """
687
574
 
688
575
 
689
- class ConsistencyCheck136(BaseModel):
690
- key: str
691
- """
692
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
693
- """
694
- name: Name
695
- """
696
- Name of the consistency check that is performed, which is listed in an enum.
697
- """
698
- severity: Severity
699
- """
700
- Severity level of the problem, which is used in UI to differentiate.
701
- """
702
- message: str
703
- """
704
- Message generated by the consistency check describing the problem.
705
- """
706
-
707
-
708
576
  class ExecutableSchema(BaseModel):
709
577
  name: str
710
578
  """
@@ -727,7 +595,6 @@ class ExecutableSchema(BaseModel):
727
595
  entity slug
728
596
  """
729
597
  systemName: Optional[str] = None
730
- consistencyChecks: Optional[List[ConsistencyCheck136]] = None
731
598
  schemaVersion: Optional[str] = "2022.8.16"
732
599
  """
733
600
  entity's schema version. Used to distinct between different schemas.
@@ -766,25 +633,6 @@ class ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
766
633
  """
767
634
 
768
635
 
769
- class ConsistencyCheck137(BaseModel):
770
- key: str
771
- """
772
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
773
- """
774
- name: Name
775
- """
776
- Name of the consistency check that is performed, which is listed in an enum.
777
- """
778
- severity: Severity
779
- """
780
- Severity level of the problem, which is used in UI to differentiate.
781
- """
782
- message: str
783
- """
784
- Message generated by the consistency check describing the problem.
785
- """
786
-
787
-
788
636
  class FlavorSchema(BaseModel):
789
637
  executableId: Optional[str] = None
790
638
  """
@@ -810,7 +658,6 @@ class FlavorSchema(BaseModel):
810
658
  entity slug
811
659
  """
812
660
  systemName: Optional[str] = None
813
- consistencyChecks: Optional[List[ConsistencyCheck137]] = None
814
661
  schemaVersion: Optional[str] = "2022.8.16"
815
662
  """
816
663
  entity's schema version. Used to distinct between different schemas.
@@ -841,25 +688,6 @@ class FlavorSchema(BaseModel):
841
688
  """
842
689
 
843
690
 
844
- class ConsistencyCheck138(BaseModel):
845
- key: str
846
- """
847
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
848
- """
849
- name: Name
850
- """
851
- Name of the consistency check that is performed, which is listed in an enum.
852
- """
853
- severity: Severity
854
- """
855
- Severity level of the problem, which is used in UI to differentiate.
856
- """
857
- message: str
858
- """
859
- Message generated by the consistency check describing the problem.
860
- """
861
-
862
-
863
691
  class ExecutionUnitSchemaBase(BaseModel):
864
692
  model_config = ConfigDict(
865
693
  extra="allow",
@@ -880,7 +708,7 @@ class ExecutionUnitSchemaBase(BaseModel):
880
708
  entity identity
881
709
  """
882
710
  isDraft: Optional[bool] = None
883
- name: Optional[str] = None
711
+ name: str
884
712
  """
885
713
  name of the unit. e.g. pw_scf
886
714
  """
@@ -910,7 +738,6 @@ class ExecutionUnitSchemaBase(BaseModel):
910
738
  entity slug
911
739
  """
912
740
  systemName: Optional[str] = None
913
- consistencyChecks: Optional[List[ConsistencyCheck138]] = None
914
741
  schemaVersion: Optional[str] = "2022.8.16"
915
742
  """
916
743
  entity's schema version. Used to distinct between different schemas.
@@ -946,25 +773,6 @@ class Type102(Enum):
946
773
  assignment = "assignment"
947
774
 
948
775
 
949
- class ConsistencyCheck139(BaseModel):
950
- key: str
951
- """
952
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
953
- """
954
- name: Name
955
- """
956
- Name of the consistency check that is performed, which is listed in an enum.
957
- """
958
- severity: Severity
959
- """
960
- Severity level of the problem, which is used in UI to differentiate.
961
- """
962
- message: str
963
- """
964
- Message generated by the consistency check describing the problem.
965
- """
966
-
967
-
968
776
  class AssignmentUnitSchema(BaseModel):
969
777
  model_config = ConfigDict(
970
778
  extra="allow",
@@ -973,7 +781,7 @@ class AssignmentUnitSchema(BaseModel):
973
781
  """
974
782
  type of the unit
975
783
  """
976
- input: Optional[List[WorkflowUnitInputSchema]] = None
784
+ input: List[WorkflowUnitInputSchema]
977
785
  """
978
786
  Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.
979
787
  """
@@ -1020,7 +828,6 @@ class AssignmentUnitSchema(BaseModel):
1020
828
  entity slug
1021
829
  """
1022
830
  systemName: Optional[str] = None
1023
- consistencyChecks: Optional[List[ConsistencyCheck139]] = None
1024
831
  schemaVersion: Optional[str] = "2022.8.16"
1025
832
  """
1026
833
  entity's schema version. Used to distinct between different schemas.
@@ -1057,25 +864,6 @@ class Type103(Enum):
1057
864
  processing = "processing"
1058
865
 
1059
866
 
1060
- class ConsistencyCheck140(BaseModel):
1061
- key: str
1062
- """
1063
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
1064
- """
1065
- name: Name
1066
- """
1067
- Name of the consistency check that is performed, which is listed in an enum.
1068
- """
1069
- severity: Severity
1070
- """
1071
- Severity level of the problem, which is used in UI to differentiate.
1072
- """
1073
- message: str
1074
- """
1075
- Message generated by the consistency check describing the problem.
1076
- """
1077
-
1078
-
1079
867
  class ProcessingUnitSchema(BaseModel):
1080
868
  model_config = ConfigDict(
1081
869
  extra="allow",
@@ -1101,7 +889,7 @@ class ProcessingUnitSchema(BaseModel):
1101
889
  entity identity
1102
890
  """
1103
891
  isDraft: Optional[bool] = None
1104
- name: Optional[str] = None
892
+ name: str
1105
893
  """
1106
894
  name of the unit. e.g. pw_scf
1107
895
  """
@@ -1131,7 +919,6 @@ class ProcessingUnitSchema(BaseModel):
1131
919
  entity slug
1132
920
  """
1133
921
  systemName: Optional[str] = None
1134
- consistencyChecks: Optional[List[ConsistencyCheck140]] = None
1135
922
  schemaVersion: Optional[str] = "2022.8.16"
1136
923
  """
1137
924
  entity's schema version. Used to distinct between different schemas.