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

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.

Potentially problematic release.


This version of mat3ra-esse might be problematic. Click here for more details.

Files changed (460) hide show
  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
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/execution.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -14,37 +14,6 @@ class Type(Enum):
14
14
  execution = "execution"
15
15
 
16
16
 
17
- class Name(Enum):
18
- default = "default"
19
- atomsTooClose = "atomsTooClose"
20
- atomsOverlap = "atomsOverlap"
21
-
22
-
23
- class Severity(Enum):
24
- info = "info"
25
- warning = "warning"
26
- error = "error"
27
-
28
-
29
- class ConsistencyCheck(BaseModel):
30
- key: str
31
- """
32
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
33
- """
34
- name: Name
35
- """
36
- Name of the consistency check that is performed, which is listed in an enum.
37
- """
38
- severity: Severity
39
- """
40
- Severity level of the problem, which is used in UI to differentiate.
41
- """
42
- message: str
43
- """
44
- Message generated by the consistency check describing the problem.
45
- """
46
-
47
-
48
17
  class ApplicationSchemaBase(BaseModel):
49
18
  model_config = ConfigDict(
50
19
  extra="allow",
@@ -82,7 +51,6 @@ class ApplicationSchemaBase(BaseModel):
82
51
  entity slug
83
52
  """
84
53
  systemName: Optional[str] = None
85
- consistencyChecks: Optional[List[ConsistencyCheck]] = None
86
54
  schemaVersion: Optional[str] = "2022.8.16"
87
55
  """
88
56
  entity's schema version. Used to distinct between different schemas.
@@ -97,25 +65,6 @@ class ApplicationSchemaBase(BaseModel):
97
65
  """
98
66
 
99
67
 
100
- class ConsistencyCheck19(BaseModel):
101
- key: str
102
- """
103
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
104
- """
105
- name: Name
106
- """
107
- Name of the consistency check that is performed, which is listed in an enum.
108
- """
109
- severity: Severity
110
- """
111
- Severity level of the problem, which is used in UI to differentiate.
112
- """
113
- message: str
114
- """
115
- Message generated by the consistency check describing the problem.
116
- """
117
-
118
-
119
68
  class NameResultSchema(BaseModel):
120
69
  name: str
121
70
  """
@@ -145,7 +94,6 @@ class ExecutableSchema(BaseModel):
145
94
  entity slug
146
95
  """
147
96
  systemName: Optional[str] = None
148
- consistencyChecks: Optional[List[ConsistencyCheck19]] = None
149
97
  schemaVersion: Optional[str] = "2022.8.16"
150
98
  """
151
99
  entity's schema version. Used to distinct between different schemas.
@@ -184,25 +132,6 @@ class ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
184
132
  """
185
133
 
186
134
 
187
- class ConsistencyCheck20(BaseModel):
188
- key: str
189
- """
190
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
191
- """
192
- name: Name
193
- """
194
- Name of the consistency check that is performed, which is listed in an enum.
195
- """
196
- severity: Severity
197
- """
198
- Severity level of the problem, which is used in UI to differentiate.
199
- """
200
- message: str
201
- """
202
- Message generated by the consistency check describing the problem.
203
- """
204
-
205
-
206
135
  class FlavorSchema(BaseModel):
207
136
  executableId: Optional[str] = None
208
137
  """
@@ -228,7 +157,6 @@ class FlavorSchema(BaseModel):
228
157
  entity slug
229
158
  """
230
159
  systemName: Optional[str] = None
231
- consistencyChecks: Optional[List[ConsistencyCheck20]] = None
232
160
  schemaVersion: Optional[str] = "2022.8.16"
233
161
  """
234
162
  entity's schema version. Used to distinct between different schemas.
@@ -267,25 +195,6 @@ class Status(Enum):
267
195
  finished = "finished"
268
196
 
269
197
 
270
- class ConsistencyCheck21(BaseModel):
271
- key: str
272
- """
273
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
274
- """
275
- name: Name
276
- """
277
- Name of the consistency check that is performed, which is listed in an enum.
278
- """
279
- severity: Severity
280
- """
281
- Severity level of the problem, which is used in UI to differentiate.
282
- """
283
- message: str
284
- """
285
- Message generated by the consistency check describing the problem.
286
- """
287
-
288
-
289
198
  class StatusTrackItem(BaseModel):
290
199
  trackedAt: float
291
200
  status: str
@@ -342,7 +251,6 @@ class ExecutionUnitSchemaBase(BaseModel):
342
251
  entity slug
343
252
  """
344
253
  systemName: Optional[str] = None
345
- consistencyChecks: Optional[List[ConsistencyCheck21]] = None
346
254
  schemaVersion: Optional[str] = "2022.8.16"
347
255
  """
348
256
  entity's schema version. Used to distinct between different schemas.
@@ -1,3 +1,3 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: schema
3
- # version: 0.25.5
3
+ # version: 0.28.5
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/input/_input.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/input/_inputItem.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/input/_inputItemId.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/input/_inputItemScope.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/input/_map_input.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/input/_map_input/values.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/io.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -62,7 +62,7 @@ class DataIODatabaseInputOutputSchema3(BaseModel):
62
62
  """
63
63
  db collection name
64
64
  """
65
- draft: bool
65
+ draft: Optional[bool] = True
66
66
  """
67
67
  whether the result should be saved as draft
68
68
  """
@@ -126,37 +126,6 @@ class Status(Enum):
126
126
  finished = "finished"
127
127
 
128
128
 
129
- class Name(Enum):
130
- default = "default"
131
- atomsTooClose = "atomsTooClose"
132
- atomsOverlap = "atomsOverlap"
133
-
134
-
135
- class Severity(Enum):
136
- info = "info"
137
- warning = "warning"
138
- error = "error"
139
-
140
-
141
- class ConsistencyCheck(BaseModel):
142
- key: str
143
- """
144
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
145
- """
146
- name: Name
147
- """
148
- Name of the consistency check that is performed, which is listed in an enum.
149
- """
150
- severity: Severity
151
- """
152
- Severity level of the problem, which is used in UI to differentiate.
153
- """
154
- message: str
155
- """
156
- Message generated by the consistency check describing the problem.
157
- """
158
-
159
-
160
129
  class NameResultSchema(BaseModel):
161
130
  name: str
162
131
  """
@@ -222,7 +191,6 @@ class DataIOUnitSchema(BaseModel):
222
191
  entity slug
223
192
  """
224
193
  systemName: Optional[str] = None
225
- consistencyChecks: Optional[List[ConsistencyCheck]] = None
226
194
  schemaVersion: Optional[str] = "2022.8.16"
227
195
  """
228
196
  entity's schema version. Used to distinct between different schemas.
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/io/api.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,10 +1,10 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/io/db.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
7
- from typing import List, Union
7
+ from typing import List, Optional, Union
8
8
 
9
9
  from pydantic import BaseModel, ConfigDict, Field, RootModel
10
10
 
@@ -27,7 +27,7 @@ class DataIODatabaseInputOutputSchema1(BaseModel):
27
27
  """
28
28
  db collection name
29
29
  """
30
- draft: bool
30
+ draft: Optional[bool] = True
31
31
  """
32
32
  whether the result should be saved as draft
33
33
  """
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/io/object_storage.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/map.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -42,37 +42,6 @@ class Status(Enum):
42
42
  finished = "finished"
43
43
 
44
44
 
45
- class Name(Enum):
46
- default = "default"
47
- atomsTooClose = "atomsTooClose"
48
- atomsOverlap = "atomsOverlap"
49
-
50
-
51
- class Severity(Enum):
52
- info = "info"
53
- warning = "warning"
54
- error = "error"
55
-
56
-
57
- class ConsistencyCheck(BaseModel):
58
- key: str
59
- """
60
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
61
- """
62
- name: Name
63
- """
64
- Name of the consistency check that is performed, which is listed in an enum.
65
- """
66
- severity: Severity
67
- """
68
- Severity level of the problem, which is used in UI to differentiate.
69
- """
70
- message: str
71
- """
72
- Message generated by the consistency check describing the problem.
73
- """
74
-
75
-
76
45
  class NameResultSchema(BaseModel):
77
46
  name: str
78
47
  """
@@ -137,7 +106,6 @@ class MapUnitSchema(BaseModel):
137
106
  entity slug
138
107
  """
139
108
  systemName: Optional[str] = None
140
- consistencyChecks: Optional[List[ConsistencyCheck]] = None
141
109
  schemaVersion: Optional[str] = "2022.8.16"
142
110
  """
143
111
  entity's schema version. Used to distinct between different schemas.
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/processing.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -22,37 +22,6 @@ class Status(Enum):
22
22
  finished = "finished"
23
23
 
24
24
 
25
- class Name(Enum):
26
- default = "default"
27
- atomsTooClose = "atomsTooClose"
28
- atomsOverlap = "atomsOverlap"
29
-
30
-
31
- class Severity(Enum):
32
- info = "info"
33
- warning = "warning"
34
- error = "error"
35
-
36
-
37
- class ConsistencyCheck(BaseModel):
38
- key: str
39
- """
40
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
41
- """
42
- name: Name
43
- """
44
- Name of the consistency check that is performed, which is listed in an enum.
45
- """
46
- severity: Severity
47
- """
48
- Severity level of the problem, which is used in UI to differentiate.
49
- """
50
- message: str
51
- """
52
- Message generated by the consistency check describing the problem.
53
- """
54
-
55
-
56
25
  class NameResultSchema(BaseModel):
57
26
  name: str
58
27
  """
@@ -121,7 +90,6 @@ class ProcessingUnitSchema(BaseModel):
121
90
  entity slug
122
91
  """
123
92
  systemName: Optional[str] = None
124
- consistencyChecks: Optional[List[ConsistencyCheck]] = None
125
93
  schemaVersion: Optional[str] = "2022.8.16"
126
94
  """
127
95
  entity's schema version. Used to distinct between different schemas.
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/reduce.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -33,37 +33,6 @@ class Status(Enum):
33
33
  finished = "finished"
34
34
 
35
35
 
36
- class Name(Enum):
37
- default = "default"
38
- atomsTooClose = "atomsTooClose"
39
- atomsOverlap = "atomsOverlap"
40
-
41
-
42
- class Severity(Enum):
43
- info = "info"
44
- warning = "warning"
45
- error = "error"
46
-
47
-
48
- class ConsistencyCheck(BaseModel):
49
- key: str
50
- """
51
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
52
- """
53
- name: Name
54
- """
55
- Name of the consistency check that is performed, which is listed in an enum.
56
- """
57
- severity: Severity
58
- """
59
- Severity level of the problem, which is used in UI to differentiate.
60
- """
61
- message: str
62
- """
63
- Message generated by the consistency check describing the problem.
64
- """
65
-
66
-
67
36
  class NameResultSchema(BaseModel):
68
37
  name: str
69
38
  """
@@ -128,7 +97,6 @@ class ReduceUnitSchema(BaseModel):
128
97
  entity slug
129
98
  """
130
99
  systemName: Optional[str] = None
131
- consistencyChecks: Optional[List[ConsistencyCheck]] = None
132
100
  schemaVersion: Optional[str] = "2022.8.16"
133
101
  """
134
102
  entity's schema version. Used to distinct between different schemas.
@@ -1,3 +1,3 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: schema
3
- # version: 0.25.5
3
+ # version: 0.28.5
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/runtime/_runtime_item_full_object.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/runtime/_runtime_item_name_object.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/runtime/_runtime_item_string.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/runtime/runtime_item.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/runtime/runtime_items.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -1,6 +1,6 @@
1
1
  # generated by datamodel-codegen:
2
2
  # filename: workflow/unit/subworkflow.json
3
- # version: 0.25.5
3
+ # version: 0.28.5
4
4
 
5
5
  from __future__ import annotations
6
6
 
@@ -22,37 +22,6 @@ class Status(Enum):
22
22
  finished = "finished"
23
23
 
24
24
 
25
- class Name(Enum):
26
- default = "default"
27
- atomsTooClose = "atomsTooClose"
28
- atomsOverlap = "atomsOverlap"
29
-
30
-
31
- class Severity(Enum):
32
- info = "info"
33
- warning = "warning"
34
- error = "error"
35
-
36
-
37
- class ConsistencyCheck(BaseModel):
38
- key: str
39
- """
40
- Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
41
- """
42
- name: Name
43
- """
44
- Name of the consistency check that is performed, which is listed in an enum.
45
- """
46
- severity: Severity
47
- """
48
- Severity level of the problem, which is used in UI to differentiate.
49
- """
50
- message: str
51
- """
52
- Message generated by the consistency check describing the problem.
53
- """
54
-
55
-
56
25
  class NameResultSchema(BaseModel):
57
26
  name: str
58
27
  """
@@ -109,7 +78,6 @@ class SubworkflowUnitSchema(BaseModel):
109
78
  entity slug
110
79
  """
111
80
  systemName: Optional[str] = None
112
- consistencyChecks: Optional[List[ConsistencyCheck]] = None
113
81
  schemaVersion: Optional[str] = "2022.8.16"
114
82
  """
115
83
  entity's schema version. Used to distinct between different schemas.
@@ -1,6 +1,6 @@
1
- Metadata-Version: 2.1
1
+ Metadata-Version: 2.4
2
2
  Name: mat3ra-esse
3
- Version: 2024.12.19.post1
3
+ Version: 2025.4.3.post0
4
4
  Summary: Excellent Source of Schemas and Examples.
5
5
  Author-email: "Exabyte Inc." <info@mat3ra.com>
6
6
  License: # LICENSE
@@ -35,6 +35,7 @@ Requires-Dist: coverage[toml]>=5.3; extra == "tests"
35
35
  Requires-Dist: parameterized>=0.9.0; extra == "tests"
36
36
  Provides-Extra: all
37
37
  Requires-Dist: mat3ra-esse[dev,tests]; extra == "all"
38
+ Dynamic: license-file
38
39
 
39
40
  [![PyPI version](https://badge.fury.io/py/mat3ra-esse.svg)](https://badge.fury.io/py/mat3ra-esse)
40
41
  [![npm version](https://badge.fury.io/js/@mat3ra%2Fesse.svg)](https://badge.fury.io/js/@mat3ra%2Fesse)