mat3ra-esse 2024.4.8.post1__py3-none-any.whl → 2024.4.8.post2__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 (447) hide show
  1. mat3ra/esse/models/__init__.py +3 -0
  2. mat3ra/esse/models/core/__init__.py +3 -0
  3. mat3ra/esse/models/core/abstract/2d_data.py +17 -0
  4. mat3ra/esse/models/core/abstract/2d_plot.py +34 -0
  5. mat3ra/esse/models/core/abstract/3d_grid.py +14 -0
  6. mat3ra/esse/models/core/abstract/3d_tensor.py +19 -0
  7. mat3ra/esse/models/core/abstract/3d_vector_basis.py +15 -0
  8. mat3ra/esse/models/core/abstract/__init__.py +3 -0
  9. mat3ra/esse/models/core/abstract/point.py +13 -0
  10. mat3ra/esse/models/core/abstract/vector.py +13 -0
  11. mat3ra/esse/models/core/primitive/1d_data_series.py +13 -0
  12. mat3ra/esse/models/core/primitive/3d_lattice.py +34 -0
  13. mat3ra/esse/models/core/primitive/__init__.py +3 -0
  14. mat3ra/esse/models/core/primitive/array_of_3_booleans.py +13 -0
  15. mat3ra/esse/models/core/primitive/array_of_3_numbers.py +13 -0
  16. mat3ra/esse/models/core/primitive/array_of_ids.py +23 -0
  17. mat3ra/esse/models/core/primitive/array_of_strings.py +16 -0
  18. mat3ra/esse/models/core/primitive/axis.py +20 -0
  19. mat3ra/esse/models/core/primitive/group_info.py +20 -0
  20. mat3ra/esse/models/core/primitive/integer_one_or_zero.py +11 -0
  21. mat3ra/esse/models/core/primitive/linked_list/__init__.py +33 -0
  22. mat3ra/esse/models/core/primitive/linked_list/base_node.py +31 -0
  23. mat3ra/esse/models/core/primitive/linked_list/named_node.py +35 -0
  24. mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py +43 -0
  25. mat3ra/esse/models/core/primitive/linked_list/node_with_type.py +32 -0
  26. mat3ra/esse/models/core/primitive/scalar.py +11 -0
  27. mat3ra/esse/models/core/primitive/slugified_entry.py +18 -0
  28. mat3ra/esse/models/core/primitive/slugified_entry_or_slug.py +27 -0
  29. mat3ra/esse/models/core/primitive/string.py +11 -0
  30. mat3ra/esse/models/core/reference/__init__.py +260 -0
  31. mat3ra/esse/models/core/reference/exabyte.py +24 -0
  32. mat3ra/esse/models/core/reference/experiment/__init__.py +150 -0
  33. mat3ra/esse/models/core/reference/experiment/condition.py +28 -0
  34. mat3ra/esse/models/core/reference/experiment/location.py +18 -0
  35. mat3ra/esse/models/core/reference/literature/__init__.py +86 -0
  36. mat3ra/esse/models/core/reference/literature/name.py +16 -0
  37. mat3ra/esse/models/core/reference/literature/pages.py +14 -0
  38. mat3ra/esse/models/core/reference/modeling/__init__.py +49 -0
  39. mat3ra/esse/models/core/reference/modeling/exabyte.py +42 -0
  40. mat3ra/esse/models/core/reusable/__init__.py +3 -0
  41. mat3ra/esse/models/core/reusable/atomic_data/__init__.py +3 -0
  42. mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py +21 -0
  43. mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py +34 -0
  44. mat3ra/esse/models/core/reusable/atomic_data/value_number.py +16 -0
  45. mat3ra/esse/models/core/reusable/atomic_data/value_string.py +16 -0
  46. mat3ra/esse/models/core/reusable/atomic_data_per_orbital_numeric.py +25 -0
  47. mat3ra/esse/models/core/reusable/atomic_data_per_orbital_pair_numeric.py +38 -0
  48. mat3ra/esse/models/core/reusable/atomic_orbital.py +20 -0
  49. mat3ra/esse/models/core/reusable/atomic_scalars.py +28 -0
  50. mat3ra/esse/models/core/reusable/atomic_strings.py +24 -0
  51. mat3ra/esse/models/core/reusable/atomic_vectors.py +24 -0
  52. mat3ra/esse/models/core/reusable/band_gap.py +42 -0
  53. mat3ra/esse/models/core/reusable/categories.py +43 -0
  54. mat3ra/esse/models/core/reusable/category_path.py +14 -0
  55. mat3ra/esse/models/core/reusable/dielectric_tensor_component.py +31 -0
  56. mat3ra/esse/models/core/reusable/energy.py +30 -0
  57. mat3ra/esse/models/core/reusable/file_metadata.py +24 -0
  58. mat3ra/esse/models/core/reusable/frequency_function_matrix.py +20 -0
  59. mat3ra/esse/models/core/reusable/object_storage_container_data.py +36 -0
  60. mat3ra/esse/models/definitions/__init__.py +3 -0
  61. mat3ra/esse/models/definitions/units.py +13 -0
  62. mat3ra/esse/models/element.py +74 -0
  63. mat3ra/esse/models/in_memory_entity/__init__.py +3 -0
  64. mat3ra/esse/models/in_memory_entity/base.py +58 -0
  65. mat3ra/esse/models/in_memory_entity/defaultable.py +62 -0
  66. mat3ra/esse/models/in_memory_entity/named.py +62 -0
  67. mat3ra/esse/models/in_memory_entity/named_defaultable.py +66 -0
  68. mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py +67 -0
  69. mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py +89 -0
  70. mat3ra/esse/models/job/__init__.py +3006 -0
  71. mat3ra/esse/models/job/base.py +287 -0
  72. mat3ra/esse/models/job/compute.py +161 -0
  73. mat3ra/esse/models/material/__init__.py +420 -0
  74. mat3ra/esse/models/material/conventional.py +13 -0
  75. mat3ra/esse/models/method/__init__.py +28 -0
  76. mat3ra/esse/models/method/categorized_method.py +86 -0
  77. mat3ra/esse/models/method/method_parameters.py +48 -0
  78. mat3ra/esse/models/method/unit_method.py +70 -0
  79. mat3ra/esse/models/methods_category/mathematical/__init__.py +3 -0
  80. mat3ra/esse/models/methods_category/mathematical/diff/__init__.py +48 -0
  81. mat3ra/esse/models/methods_category/mathematical/diff/enum_options.py +13 -0
  82. mat3ra/esse/models/methods_category/mathematical/diff/fd.py +52 -0
  83. mat3ra/esse/models/methods_category/mathematical/discr/__init__.py +48 -0
  84. mat3ra/esse/models/methods_category/mathematical/discr/enum_options.py +13 -0
  85. mat3ra/esse/models/methods_category/mathematical/discr/mesh/__init__.py +52 -0
  86. mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py +13 -0
  87. mat3ra/esse/models/methods_category/mathematical/discr/mesh/hybrid.py +56 -0
  88. mat3ra/esse/models/methods_category/mathematical/discr/mesh/nstruct.py +56 -0
  89. mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/__init__.py +56 -0
  90. mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py +60 -0
  91. mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/enum_options.py +13 -0
  92. mat3ra/esse/models/methods_category/mathematical/enum_options.py +13 -0
  93. mat3ra/esse/models/methods_category/mathematical/fapprx/__init__.py +48 -0
  94. mat3ra/esse/models/methods_category/mathematical/fapprx/basisexp.py +52 -0
  95. mat3ra/esse/models/methods_category/mathematical/fapprx/enum_options.py +13 -0
  96. mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/__init__.py +52 -0
  97. mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/enum_options.py +13 -0
  98. mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/lin.py +56 -0
  99. mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/poly.py +56 -0
  100. mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/spline.py +56 -0
  101. mat3ra/esse/models/methods_category/mathematical/intgr/__init__.py +48 -0
  102. mat3ra/esse/models/methods_category/mathematical/intgr/analytic/__init__.py +52 -0
  103. mat3ra/esse/models/methods_category/mathematical/intgr/analytic/enum_options.py +13 -0
  104. mat3ra/esse/models/methods_category/mathematical/intgr/analytic/volume.py +67 -0
  105. mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/__init__.py +52 -0
  106. mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/enum_options.py +13 -0
  107. mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order1.py +56 -0
  108. mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order2.py +56 -0
  109. mat3ra/esse/models/methods_category/mathematical/intgr/enum_options.py +13 -0
  110. mat3ra/esse/models/methods_category/mathematical/intgr/numquad/__init__.py +52 -0
  111. mat3ra/esse/models/methods_category/mathematical/intgr/numquad/enum_options.py +13 -0
  112. mat3ra/esse/models/methods_category/mathematical/intgr/numquad/gauss.py +56 -0
  113. mat3ra/esse/models/methods_category/mathematical/intgr/numquad/newcot.py +56 -0
  114. mat3ra/esse/models/methods_category/mathematical/intgr/transf/__init__.py +52 -0
  115. mat3ra/esse/models/methods_category/mathematical/intgr/transf/enum_options.py +13 -0
  116. mat3ra/esse/models/methods_category/mathematical/intgr/transf/fourier.py +56 -0
  117. mat3ra/esse/models/methods_category/mathematical/linalg/__init__.py +48 -0
  118. mat3ra/esse/models/methods_category/mathematical/linalg/dcomp.py +52 -0
  119. mat3ra/esse/models/methods_category/mathematical/linalg/diag/__init__.py +52 -0
  120. mat3ra/esse/models/methods_category/mathematical/linalg/diag/davidson.py +56 -0
  121. mat3ra/esse/models/methods_category/mathematical/linalg/diag/enum_options.py +13 -0
  122. mat3ra/esse/models/methods_category/mathematical/linalg/enum_options.py +13 -0
  123. mat3ra/esse/models/methods_category/mathematical/linalg/lintra.py +52 -0
  124. mat3ra/esse/models/methods_category/mathematical/linalg/matf.py +52 -0
  125. mat3ra/esse/models/methods_category/mathematical/opt/__init__.py +48 -0
  126. mat3ra/esse/models/methods_category/mathematical/opt/diff/__init__.py +52 -0
  127. mat3ra/esse/models/methods_category/mathematical/opt/diff/bracket.py +56 -0
  128. mat3ra/esse/models/methods_category/mathematical/opt/diff/enum_options.py +13 -0
  129. mat3ra/esse/models/methods_category/mathematical/opt/diff/local.py +56 -0
  130. mat3ra/esse/models/methods_category/mathematical/opt/diff/order1.py +56 -0
  131. mat3ra/esse/models/methods_category/mathematical/opt/diff/order2.py +56 -0
  132. mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/__init__.py +56 -0
  133. mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/cg.py +60 -0
  134. mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/enum_options.py +13 -0
  135. mat3ra/esse/models/methods_category/mathematical/opt/enum_options.py +13 -0
  136. mat3ra/esse/models/methods_category/mathematical/opt/ndiff/__init__.py +52 -0
  137. mat3ra/esse/models/methods_category/mathematical/opt/ndiff/direct.py +56 -0
  138. mat3ra/esse/models/methods_category/mathematical/opt/ndiff/enum_options.py +13 -0
  139. mat3ra/esse/models/methods_category/mathematical/opt/ndiff/pop.py +56 -0
  140. mat3ra/esse/models/methods_category/mathematical/opt/ndiff/stoch.py +56 -0
  141. mat3ra/esse/models/methods_category/mathematical/opt/root/__init__.py +52 -0
  142. mat3ra/esse/models/methods_category/mathematical/opt/root/bracket.py +56 -0
  143. mat3ra/esse/models/methods_category/mathematical/opt/root/enum_options.py +13 -0
  144. mat3ra/esse/models/methods_category/mathematical/opt/root/iter.py +56 -0
  145. mat3ra/esse/models/methods_category/mathematical/regression.py +54 -0
  146. mat3ra/esse/models/methods_category/physical/__init__.py +3 -0
  147. mat3ra/esse/models/methods_category/physical/enum_options.py +13 -0
  148. mat3ra/esse/models/methods_category/physical/qm/__init__.py +48 -0
  149. mat3ra/esse/models/methods_category/physical/qm/enum_options.py +13 -0
  150. mat3ra/esse/models/methods_category/physical/qm/wf/__init__.py +52 -0
  151. mat3ra/esse/models/methods_category/physical/qm/wf/ao/__init__.py +62 -0
  152. mat3ra/esse/models/methods_category/physical/qm/wf/ao/dunning.py +60 -0
  153. mat3ra/esse/models/methods_category/physical/qm/wf/ao/other.py +60 -0
  154. mat3ra/esse/models/methods_category/physical/qm/wf/ao/pople.py +60 -0
  155. mat3ra/esse/models/methods_category/physical/qm/wf/enum_options.py +13 -0
  156. mat3ra/esse/models/methods_category/physical/qm/wf/psp.py +63 -0
  157. mat3ra/esse/models/methods_category/physical/qm/wf/pw.py +56 -0
  158. mat3ra/esse/models/methods_category/physical/qm/wf/smearing.py +63 -0
  159. mat3ra/esse/models/methods_category/physical/qm/wf/tetrahedron.py +62 -0
  160. mat3ra/esse/models/methods_directory/legacy/__init__.py +3 -0
  161. mat3ra/esse/models/methods_directory/legacy/localorbital.py +37 -0
  162. mat3ra/esse/models/methods_directory/legacy/pseudopotential.py +40 -0
  163. mat3ra/esse/models/methods_directory/legacy/regression.py +118 -0
  164. mat3ra/esse/models/methods_directory/legacy/unknown.py +37 -0
  165. mat3ra/esse/models/methods_directory/mathematical/__init__.py +3 -0
  166. mat3ra/esse/models/methods_directory/mathematical/cg.py +87 -0
  167. mat3ra/esse/models/methods_directory/mathematical/davidson.py +83 -0
  168. mat3ra/esse/models/methods_directory/mathematical/regression/__init__.py +161 -0
  169. mat3ra/esse/models/methods_directory/mathematical/regression/data.py +69 -0
  170. mat3ra/esse/models/methods_directory/mathematical/regression/dataset.py +20 -0
  171. mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/__init__.py +3 -0
  172. mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py +39 -0
  173. mat3ra/esse/models/methods_directory/mathematical/regression/linear/__init__.py +3 -0
  174. mat3ra/esse/models/methods_directory/mathematical/regression/linear/data_per_property.py +35 -0
  175. mat3ra/esse/models/methods_directory/mathematical/regression/per_feature_item.py +24 -0
  176. mat3ra/esse/models/methods_directory/mathematical/regression/precision.py +28 -0
  177. mat3ra/esse/models/methods_directory/mathematical/regression/precision_per_property.py +24 -0
  178. mat3ra/esse/models/methods_directory/physical/__init__.py +3 -0
  179. mat3ra/esse/models/methods_directory/physical/ao/__init__.py +3 -0
  180. mat3ra/esse/models/methods_directory/physical/ao/dunning.py +103 -0
  181. mat3ra/esse/models/methods_directory/physical/ao/enum_options.py +13 -0
  182. mat3ra/esse/models/methods_directory/physical/ao/other.py +107 -0
  183. mat3ra/esse/models/methods_directory/physical/ao/pople.py +101 -0
  184. mat3ra/esse/models/methods_directory/physical/psp/__init__.py +187 -0
  185. mat3ra/esse/models/methods_directory/physical/psp/file.py +106 -0
  186. mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +88 -0
  187. mat3ra/esse/models/methods_directory/physical/pw.py +83 -0
  188. mat3ra/esse/models/methods_directory/physical/smearing.py +90 -0
  189. mat3ra/esse/models/methods_directory/physical/tetrahedron.py +91 -0
  190. mat3ra/esse/models/model/__init__.py +43 -0
  191. mat3ra/esse/models/model/categorized_model.py +211 -0
  192. mat3ra/esse/models/model/mixins/__init__.py +3 -0
  193. mat3ra/esse/models/model/mixins/dft/__init__.py +5 -0
  194. mat3ra/esse/models/model/mixins/dft/double_hybrid_functional.py +18 -0
  195. mat3ra/esse/models/model/mixins/dft/enum_options.py +13 -0
  196. mat3ra/esse/models/model/mixins/dft/gga_functional.py +22 -0
  197. mat3ra/esse/models/model/mixins/dft/hybrid_functional.py +19 -0
  198. mat3ra/esse/models/model/mixins/dft/lda_functional.py +21 -0
  199. mat3ra/esse/models/model/mixins/dft/mgga_functional.py +21 -0
  200. mat3ra/esse/models/model/mixins/dispersion_correction.py +21 -0
  201. mat3ra/esse/models/model/mixins/enum_options.py +13 -0
  202. mat3ra/esse/models/model/mixins/hubbard.py +18 -0
  203. mat3ra/esse/models/model/mixins/spin_orbit_coupling.py +16 -0
  204. mat3ra/esse/models/model/mixins/spin_polarization.py +22 -0
  205. mat3ra/esse/models/model/model_parameters.py +123 -0
  206. mat3ra/esse/models/model/model_without_method.py +144 -0
  207. mat3ra/esse/models/models_category/__init__.py +3 -0
  208. mat3ra/esse/models/models_category/enum_options.py +13 -0
  209. mat3ra/esse/models/models_category/pb/__init__.py +48 -0
  210. mat3ra/esse/models/models_category/pb/enum_options.py +13 -0
  211. mat3ra/esse/models/models_category/pb/qm/__init__.py +52 -0
  212. mat3ra/esse/models/models_category/pb/qm/abin/__init__.py +56 -0
  213. mat3ra/esse/models/models_category/pb/qm/abin/enum_options.py +13 -0
  214. mat3ra/esse/models/models_category/pb/qm/abin/gw.py +66 -0
  215. mat3ra/esse/models/models_category/pb/qm/dft/__init__.py +56 -0
  216. mat3ra/esse/models/models_category/pb/qm/dft/enum_options.py +13 -0
  217. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/__init__.py +60 -0
  218. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/double_hybrid.py +64 -0
  219. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/enum_options.py +13 -0
  220. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/gga.py +64 -0
  221. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/hybrid.py +64 -0
  222. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/lda.py +64 -0
  223. mat3ra/esse/models/models_category/pb/qm/dft/ksdft/mgga.py +64 -0
  224. mat3ra/esse/models/models_category/pb/qm/enum_options.py +13 -0
  225. mat3ra/esse/models/models_category/pb/qm/semp.py +56 -0
  226. mat3ra/esse/models/models_category/st/__init__.py +48 -0
  227. mat3ra/esse/models/models_category/st/det/__init__.py +52 -0
  228. mat3ra/esse/models/models_category/st/det/enum_options.py +13 -0
  229. mat3ra/esse/models/models_category/st/det/ml/__init__.py +56 -0
  230. mat3ra/esse/models/models_category/st/det/ml/enum_options.py +13 -0
  231. mat3ra/esse/models/models_category/st/det/ml/re.py +60 -0
  232. mat3ra/esse/models/models_category/st/enum_options.py +13 -0
  233. mat3ra/esse/models/models_directory/__init__.py +3 -0
  234. mat3ra/esse/models/models_directory/double_hybrid.py +205 -0
  235. mat3ra/esse/models/models_directory/gga.py +219 -0
  236. mat3ra/esse/models/models_directory/gw.py +272 -0
  237. mat3ra/esse/models/models_directory/hybrid.py +213 -0
  238. mat3ra/esse/models/models_directory/lda.py +218 -0
  239. mat3ra/esse/models/models_directory/legacy/__init__.py +3 -0
  240. mat3ra/esse/models/models_directory/legacy/dft.py +170 -0
  241. mat3ra/esse/models/models_directory/legacy/ml.py +52 -0
  242. mat3ra/esse/models/models_directory/legacy/unknown.py +52 -0
  243. mat3ra/esse/models/models_directory/mgga.py +218 -0
  244. mat3ra/esse/models/models_directory/re.py +160 -0
  245. mat3ra/esse/models/project.py +82 -0
  246. mat3ra/esse/models/properties_directory/__init__.py +3 -0
  247. mat3ra/esse/models/properties_directory/derived_properties.py +140 -0
  248. mat3ra/esse/models/properties_directory/electronic_configuration.py +20 -0
  249. mat3ra/esse/models/properties_directory/elemental/__init__.py +3 -0
  250. mat3ra/esse/models/properties_directory/elemental/atomic_radius.py +34 -0
  251. mat3ra/esse/models/properties_directory/elemental/electronegativity.py +19 -0
  252. mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +30 -0
  253. mat3ra/esse/models/properties_directory/non_scalar/__init__.py +3 -0
  254. mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +83 -0
  255. mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +64 -0
  256. mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +92 -0
  257. mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +63 -0
  258. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +97 -0
  259. mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py +40 -0
  260. mat3ra/esse/models/properties_directory/non_scalar/file_content.py +64 -0
  261. mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py +40 -0
  262. mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py +54 -0
  263. mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py +54 -0
  264. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +79 -0
  265. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +71 -0
  266. mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +69 -0
  267. mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +69 -0
  268. mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +31 -0
  269. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +198 -0
  270. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +75 -0
  271. mat3ra/esse/models/properties_directory/scalar/__init__.py +3 -0
  272. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +34 -0
  273. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +34 -0
  274. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +34 -0
  275. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +34 -0
  276. mat3ra/esse/models/properties_directory/scalar/pressure.py +25 -0
  277. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +34 -0
  278. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +34 -0
  279. mat3ra/esse/models/properties_directory/scalar/total_energy.py +34 -0
  280. mat3ra/esse/models/properties_directory/scalar/total_force.py +29 -0
  281. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +34 -0
  282. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +34 -0
  283. mat3ra/esse/models/properties_directory/structural/__init__.py +3 -0
  284. mat3ra/esse/models/properties_directory/structural/atomic_forces.py +40 -0
  285. mat3ra/esse/models/properties_directory/structural/basis/__init__.py +68 -0
  286. mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py +30 -0
  287. mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py +14 -0
  288. mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py +39 -0
  289. mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py +19 -0
  290. mat3ra/esse/models/properties_directory/structural/basis/bonds.py +40 -0
  291. mat3ra/esse/models/properties_directory/structural/density.py +24 -0
  292. mat3ra/esse/models/properties_directory/structural/elemental_ratio.py +23 -0
  293. mat3ra/esse/models/properties_directory/structural/inchi.py +19 -0
  294. mat3ra/esse/models/properties_directory/structural/inchi_key.py +19 -0
  295. mat3ra/esse/models/properties_directory/structural/lattice/__init__.py +102 -0
  296. mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py +71 -0
  297. mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py +35 -0
  298. mat3ra/esse/models/properties_directory/structural/lattice/type_enum.py +24 -0
  299. mat3ra/esse/models/properties_directory/structural/lattice/type_extended_enum.py +34 -0
  300. mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +35 -0
  301. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +70 -0
  302. mat3ra/esse/models/properties_directory/structural/p_norm.py +23 -0
  303. mat3ra/esse/models/properties_directory/structural/patterns/__init__.py +3 -0
  304. mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +37 -0
  305. mat3ra/esse/models/properties_directory/structural/patterns/ring.py +34 -0
  306. mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +33 -0
  307. mat3ra/esse/models/properties_directory/structural/symmetry.py +39 -0
  308. mat3ra/esse/models/properties_directory/structural/volume.py +24 -0
  309. mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py +3 -0
  310. mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py +26 -0
  311. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +63 -0
  312. mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py +43 -0
  313. mat3ra/esse/models/property/__init__.py +3 -0
  314. mat3ra/esse/models/property/base/The_source_of_a_property/__init__.py +5 -0
  315. 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 +38 -0
  316. mat3ra/esse/models/property/base/__init__.py +232 -0
  317. mat3ra/esse/models/property/meta/The_source_of_a_property/__init__.py +5 -0
  318. 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 +38 -0
  319. mat3ra/esse/models/property/meta/__init__.py +232 -0
  320. mat3ra/esse/models/property/raw/The_source_of_a_property/__init__.py +5 -0
  321. 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 +38 -0
  322. mat3ra/esse/models/property/raw/__init__.py +232 -0
  323. mat3ra/esse/models/property/source/The_source_of_a_property/__init__.py +5 -0
  324. 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 +38 -0
  325. mat3ra/esse/models/property/source/__init__.py +150 -0
  326. mat3ra/esse/models/software/__init__.py +3 -0
  327. mat3ra/esse/models/software/application.py +93 -0
  328. mat3ra/esse/models/software/executable.py +97 -0
  329. mat3ra/esse/models/software/flavor.py +116 -0
  330. mat3ra/esse/models/software/template.py +77 -0
  331. mat3ra/esse/models/software_directory/ml/__init__.py +3 -0
  332. mat3ra/esse/models/software_directory/ml/exabyteml.py +28 -0
  333. mat3ra/esse/models/software_directory/ml/unit/__init__.py +3 -0
  334. mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +1348 -0
  335. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +5 -0
  336. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +381 -0
  337. mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +381 -0
  338. mat3ra/esse/models/software_directory/ml/unit/execution/score.py +374 -0
  339. mat3ra/esse/models/software_directory/ml/unit/execution/train.py +385 -0
  340. mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +328 -0
  341. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +199 -0
  342. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +176 -0
  343. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +195 -0
  344. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +180 -0
  345. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +176 -0
  346. mat3ra/esse/models/software_directory/modeling/__init__.py +3 -0
  347. mat3ra/esse/models/software_directory/modeling/deepmd.py +112 -0
  348. mat3ra/esse/models/software_directory/modeling/espresso/__init__.py +39 -0
  349. mat3ra/esse/models/software_directory/modeling/espresso/arguments.py +35 -0
  350. mat3ra/esse/models/software_directory/modeling/nwchem.py +113 -0
  351. mat3ra/esse/models/software_directory/modeling/unit/__init__.py +3 -0
  352. mat3ra/esse/models/software_directory/modeling/unit/execution.py +390 -0
  353. mat3ra/esse/models/software_directory/modeling/vasp.py +117 -0
  354. mat3ra/esse/models/software_directory/scripting/__init__.py +3 -0
  355. mat3ra/esse/models/software_directory/scripting/jupyter_lab.py +115 -0
  356. mat3ra/esse/models/software_directory/scripting/python.py +129 -0
  357. mat3ra/esse/models/software_directory/scripting/shell.py +129 -0
  358. mat3ra/esse/models/software_directory/scripting/unit/__init__.py +3 -0
  359. mat3ra/esse/models/software_directory/scripting/unit/execution.py +390 -0
  360. mat3ra/esse/models/system/__init__.py +3 -0
  361. mat3ra/esse/models/system/_material.py +29 -0
  362. mat3ra/esse/models/system/_parent_job.py +29 -0
  363. mat3ra/esse/models/system/_project.py +29 -0
  364. mat3ra/esse/models/system/bankable.py +20 -0
  365. mat3ra/esse/models/system/consistency_check.py +40 -0
  366. mat3ra/esse/models/system/creator.py +29 -0
  367. mat3ra/esse/models/system/creator_account.py +28 -0
  368. mat3ra/esse/models/system/database_source.py +36 -0
  369. mat3ra/esse/models/system/defaultable.py +16 -0
  370. mat3ra/esse/models/system/description.py +17 -0
  371. mat3ra/esse/models/system/entity_reference.py +24 -0
  372. mat3ra/esse/models/system/file_source.py +28 -0
  373. mat3ra/esse/models/system/history.py +18 -0
  374. mat3ra/esse/models/system/iframe_message.py +36 -0
  375. mat3ra/esse/models/system/in_set.py +30 -0
  376. mat3ra/esse/models/system/is_multi_material.py +13 -0
  377. mat3ra/esse/models/system/is_outdated.py +13 -0
  378. mat3ra/esse/models/system/job_extended.py +36 -0
  379. mat3ra/esse/models/system/message.py +59 -0
  380. mat3ra/esse/models/system/metadata.py +13 -0
  381. mat3ra/esse/models/system/name.py +16 -0
  382. mat3ra/esse/models/system/owner.py +29 -0
  383. mat3ra/esse/models/system/path.py +16 -0
  384. mat3ra/esse/models/system/path_entity.py +20 -0
  385. mat3ra/esse/models/system/schema_version.py +16 -0
  386. mat3ra/esse/models/system/scope.py +13 -0
  387. mat3ra/esse/models/system/set.py +15 -0
  388. mat3ra/esse/models/system/sharing.py +13 -0
  389. mat3ra/esse/models/system/soft_removable.py +20 -0
  390. mat3ra/esse/models/system/status.py +20 -0
  391. mat3ra/esse/models/system/tags.py +16 -0
  392. mat3ra/esse/models/system/timestampable.py +22 -0
  393. mat3ra/esse/models/system/use_values.py +13 -0
  394. mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/__init__.py +3 -0
  395. mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/atoms.py +41 -0
  396. mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/db_entry.py +55 -0
  397. mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py +3 -0
  398. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py +1990 -0
  399. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py +51 -0
  400. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py +34 -0
  401. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py +111 -0
  402. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py +36 -0
  403. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py +169 -0
  404. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py +139 -0
  405. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py +194 -0
  406. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py +422 -0
  407. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py +73 -0
  408. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py +841 -0
  409. mat3ra/esse/models/workflow/__init__.py +2817 -0
  410. mat3ra/esse/models/workflow/base.py +79 -0
  411. mat3ra/esse/models/workflow/base_flow.py +180 -0
  412. mat3ra/esse/models/workflow/scope.py +14 -0
  413. mat3ra/esse/models/workflow/subworkflow/__init__.py +1472 -0
  414. mat3ra/esse/models/workflow/subworkflow/unit.py +1187 -0
  415. mat3ra/esse/models/workflow/unit/__init__.py +1415 -0
  416. mat3ra/esse/models/workflow/unit/assertion.py +149 -0
  417. mat3ra/esse/models/workflow/unit/assignment.py +165 -0
  418. mat3ra/esse/models/workflow/unit/base.py +137 -0
  419. mat3ra/esse/models/workflow/unit/condition.py +176 -0
  420. mat3ra/esse/models/workflow/unit/execution.py +374 -0
  421. mat3ra/esse/models/workflow/unit/input/__init__.py +3 -0
  422. mat3ra/esse/models/workflow/unit/input/_input.py +43 -0
  423. mat3ra/esse/models/workflow/unit/input/_inputItem.py +18 -0
  424. mat3ra/esse/models/workflow/unit/input/_inputItemId.py +21 -0
  425. mat3ra/esse/models/workflow/unit/input/_inputItemScope.py +18 -0
  426. mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py +17 -0
  427. mat3ra/esse/models/workflow/unit/input/_map_input/values.py +13 -0
  428. mat3ra/esse/models/workflow/unit/io/__init__.py +254 -0
  429. mat3ra/esse/models/workflow/unit/io/api.py +27 -0
  430. mat3ra/esse/models/workflow/unit/io/db.py +39 -0
  431. mat3ra/esse/models/workflow/unit/io/object_storage.py +59 -0
  432. mat3ra/esse/models/workflow/unit/map.py +169 -0
  433. mat3ra/esse/models/workflow/unit/processing.py +153 -0
  434. mat3ra/esse/models/workflow/unit/reduce.py +160 -0
  435. mat3ra/esse/models/workflow/unit/runtime/__init__.py +3 -0
  436. mat3ra/esse/models/workflow/unit/runtime/_runtime_item_full_object.py +14 -0
  437. mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py +14 -0
  438. mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py +14 -0
  439. mat3ra/esse/models/workflow/unit/runtime/runtime_item.py +20 -0
  440. mat3ra/esse/models/workflow/unit/runtime/runtime_items.py +35 -0
  441. mat3ra/esse/models/workflow/unit/subworkflow.py +141 -0
  442. {mat3ra_esse-2024.4.8.post1.dist-info → mat3ra_esse-2024.4.8.post2.dist-info}/METADATA +1 -1
  443. mat3ra_esse-2024.4.8.post2.dist-info/RECORD +453 -0
  444. mat3ra_esse-2024.4.8.post1.dist-info/RECORD +0 -12
  445. {mat3ra_esse-2024.4.8.post1.dist-info → mat3ra_esse-2024.4.8.post2.dist-info}/LICENSE.md +0 -0
  446. {mat3ra_esse-2024.4.8.post1.dist-info → mat3ra_esse-2024.4.8.post2.dist-info}/WHEEL +0 -0
  447. {mat3ra_esse-2024.4.8.post1.dist-info → mat3ra_esse-2024.4.8.post2.dist-info}/top_level.txt +0 -0
@@ -0,0 +1,260 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: core/reference.json
3
+ # version: 0.25.5
4
+
5
+ from __future__ import annotations
6
+
7
+ from enum import Enum
8
+ from typing import Any, Dict, List, Optional, Union
9
+
10
+ from pydantic import BaseModel, Field, RootModel, constr
11
+
12
+
13
+ class Type(Enum):
14
+ exabyte = "exabyte"
15
+
16
+
17
+ class EntityReferenceSchema(BaseModel):
18
+ field_id: Optional[str] = Field(None, alias="_id")
19
+ """
20
+ entity identity
21
+ """
22
+ cls: Optional[str] = None
23
+ """
24
+ entity class
25
+ """
26
+ slug: Optional[str] = None
27
+ """
28
+ entity slug
29
+ """
30
+
31
+
32
+ class InfoForCharacteristicObtainedByExabyteCalculation(BaseModel):
33
+ type: Optional[Type] = None
34
+ title: constr(max_length=300)
35
+ """
36
+ Human-readable title of the job
37
+ """
38
+ field_id: str = Field(..., alias="_id")
39
+ """
40
+ job identifier
41
+ """
42
+ owner: EntityReferenceSchema = Field(..., title="entity reference schema")
43
+
44
+
45
+ class Type71(Enum):
46
+ experiment = "experiment"
47
+
48
+
49
+ class ExperimentAuthorSchema(BaseModel):
50
+ first: str
51
+ middle: Optional[str] = None
52
+ last: str
53
+ affiliation: Optional[str] = None
54
+
55
+
56
+ class ScalarItem(BaseModel):
57
+ value: Optional[str] = None
58
+
59
+
60
+ class ConditionSchema(BaseModel):
61
+ units: Optional[str] = None
62
+ """
63
+ condition unit
64
+ """
65
+ scalar: Optional[List[ScalarItem]] = None
66
+ """
67
+ array of condition values
68
+ """
69
+ name: str
70
+ """
71
+ human-readable name of the condition
72
+ """
73
+
74
+
75
+ class LocationSchema(BaseModel):
76
+ latitude: float
77
+ """
78
+ location latitude
79
+ """
80
+ longitude: float
81
+ """
82
+ location longitude
83
+ """
84
+
85
+
86
+ class Type72(Enum):
87
+ literature = "literature"
88
+
89
+
90
+ class PagesSchema(BaseModel):
91
+ start: str
92
+ end: Optional[str] = None
93
+
94
+
95
+ class LiteratureReferenceSchema(BaseModel):
96
+ type: Optional[Type72] = None
97
+ doi: Optional[str] = None
98
+ """
99
+ Digital Object Identifier of the reference.
100
+ """
101
+ isbn: Optional[str] = None
102
+ """
103
+ International Standard Book Number of the reference.
104
+ """
105
+ issn: Optional[str] = None
106
+ """
107
+ International Standard Serial Number of the reference.
108
+ """
109
+ url: Optional[str] = None
110
+ """
111
+ Internet address of the reference.
112
+ """
113
+ title: Optional[str] = None
114
+ """
115
+ Title of the work.
116
+ """
117
+ publisher: Optional[str] = None
118
+ """
119
+ Publisher of the work.
120
+ """
121
+ journal: Optional[str] = None
122
+ """
123
+ Journal in which the work appeared.
124
+ """
125
+ volume: Optional[str] = None
126
+ """
127
+ Volume of the series in which the work appeared.
128
+ """
129
+ year: Optional[str] = None
130
+ """
131
+ Year in which the reference was published.
132
+ """
133
+ issue: Optional[str] = None
134
+ """
135
+ Issue of the collection in which the work appeared.
136
+ """
137
+ pages: Optional[PagesSchema] = Field(None, title="pages schema")
138
+ """
139
+ Start and end pages of the work.
140
+ """
141
+ authors: Optional[List[ExperimentAuthorSchema]] = None
142
+ """
143
+ List of authors of the work.
144
+ """
145
+ editors: Optional[List[ExperimentAuthorSchema]] = None
146
+ """
147
+ List of editors of the work.
148
+ """
149
+ reference: Optional[List[Dict[str, Any]]] = None
150
+ """
151
+ References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
152
+ """
153
+
154
+
155
+ class InfoForCharacteristicObtainedByExperiment(BaseModel):
156
+ type: Optional[Type71] = None
157
+ authors: List[ExperimentAuthorSchema]
158
+ """
159
+ experiment authors
160
+ """
161
+ title: str
162
+ """
163
+ experiment title
164
+ """
165
+ method: str
166
+ """
167
+ method used in experiment
168
+ """
169
+ conditions: List[ConditionSchema]
170
+ location: Optional[LocationSchema] = Field(None, title="location schema")
171
+ timestamp: float
172
+ """
173
+ epoch time.
174
+ """
175
+ note: Optional[str] = None
176
+ """
177
+ Note about experiment
178
+ """
179
+ references: Optional[List[LiteratureReferenceSchema]] = None
180
+ """
181
+ references to literature articles
182
+ """
183
+
184
+
185
+ class LiteratureReferenceSchema15(BaseModel):
186
+ type: Optional[Type72] = None
187
+ doi: Optional[str] = None
188
+ """
189
+ Digital Object Identifier of the reference.
190
+ """
191
+ isbn: Optional[str] = None
192
+ """
193
+ International Standard Book Number of the reference.
194
+ """
195
+ issn: Optional[str] = None
196
+ """
197
+ International Standard Serial Number of the reference.
198
+ """
199
+ url: Optional[str] = None
200
+ """
201
+ Internet address of the reference.
202
+ """
203
+ title: Optional[str] = None
204
+ """
205
+ Title of the work.
206
+ """
207
+ publisher: Optional[str] = None
208
+ """
209
+ Publisher of the work.
210
+ """
211
+ journal: Optional[str] = None
212
+ """
213
+ Journal in which the work appeared.
214
+ """
215
+ volume: Optional[str] = None
216
+ """
217
+ Volume of the series in which the work appeared.
218
+ """
219
+ year: Optional[str] = None
220
+ """
221
+ Year in which the reference was published.
222
+ """
223
+ issue: Optional[str] = None
224
+ """
225
+ Issue of the collection in which the work appeared.
226
+ """
227
+ pages: Optional[PagesSchema] = Field(None, title="pages schema")
228
+ """
229
+ Start and end pages of the work.
230
+ """
231
+ authors: Optional[List[ExperimentAuthorSchema]] = None
232
+ """
233
+ List of authors of the work.
234
+ """
235
+ editors: Optional[List[ExperimentAuthorSchema]] = None
236
+ """
237
+ List of editors of the work.
238
+ """
239
+ reference: Optional[List[Dict[str, Any]]] = None
240
+ """
241
+ References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
242
+ """
243
+
244
+
245
+ class ESSE(
246
+ RootModel[
247
+ Union[
248
+ InfoForCharacteristicObtainedByExabyteCalculation,
249
+ InfoForCharacteristicObtainedByExperiment,
250
+ LiteratureReferenceSchema15,
251
+ ]
252
+ ]
253
+ ):
254
+ root: Union[
255
+ InfoForCharacteristicObtainedByExabyteCalculation,
256
+ InfoForCharacteristicObtainedByExperiment,
257
+ LiteratureReferenceSchema15,
258
+ ] = Field(
259
+ ..., title="reference schema (using `anyOf` instead of `oneOf` below b/c current reference schemas overlap)"
260
+ )
@@ -0,0 +1,24 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: core/reference/exabyte.json
3
+ # version: 0.25.5
4
+
5
+ from __future__ import annotations
6
+
7
+ from typing import Optional
8
+
9
+ from pydantic import BaseModel
10
+
11
+
12
+ class ESSE(BaseModel):
13
+ materialId: Optional[str] = None
14
+ """
15
+ Material's identity. Used for protoProperties.
16
+ """
17
+ jobId: Optional[str] = None
18
+ """
19
+ Job's identity
20
+ """
21
+ unitId: Optional[str] = None
22
+ """
23
+ Id of the unit that extracted the result
24
+ """
@@ -0,0 +1,150 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: core/reference/experiment.json
3
+ # version: 0.25.5
4
+
5
+ from __future__ import annotations
6
+
7
+ from enum import Enum
8
+ from typing import Any, Dict, List, Optional
9
+
10
+ from pydantic import BaseModel, Field
11
+
12
+
13
+ class Type(Enum):
14
+ experiment = "experiment"
15
+
16
+
17
+ class ExperimentAuthorSchema(BaseModel):
18
+ first: str
19
+ middle: Optional[str] = None
20
+ last: str
21
+ affiliation: Optional[str] = None
22
+
23
+
24
+ class ScalarItem(BaseModel):
25
+ value: Optional[str] = None
26
+
27
+
28
+ class ConditionSchema(BaseModel):
29
+ units: Optional[str] = None
30
+ """
31
+ condition unit
32
+ """
33
+ scalar: Optional[List[ScalarItem]] = None
34
+ """
35
+ array of condition values
36
+ """
37
+ name: str
38
+ """
39
+ human-readable name of the condition
40
+ """
41
+
42
+
43
+ class LocationSchema(BaseModel):
44
+ latitude: float
45
+ """
46
+ location latitude
47
+ """
48
+ longitude: float
49
+ """
50
+ location longitude
51
+ """
52
+
53
+
54
+ class Type23(Enum):
55
+ literature = "literature"
56
+
57
+
58
+ class PagesSchema(BaseModel):
59
+ start: str
60
+ end: Optional[str] = None
61
+
62
+
63
+ class LiteratureReferenceSchema(BaseModel):
64
+ type: Optional[Type23] = None
65
+ doi: Optional[str] = None
66
+ """
67
+ Digital Object Identifier of the reference.
68
+ """
69
+ isbn: Optional[str] = None
70
+ """
71
+ International Standard Book Number of the reference.
72
+ """
73
+ issn: Optional[str] = None
74
+ """
75
+ International Standard Serial Number of the reference.
76
+ """
77
+ url: Optional[str] = None
78
+ """
79
+ Internet address of the reference.
80
+ """
81
+ title: Optional[str] = None
82
+ """
83
+ Title of the work.
84
+ """
85
+ publisher: Optional[str] = None
86
+ """
87
+ Publisher of the work.
88
+ """
89
+ journal: Optional[str] = None
90
+ """
91
+ Journal in which the work appeared.
92
+ """
93
+ volume: Optional[str] = None
94
+ """
95
+ Volume of the series in which the work appeared.
96
+ """
97
+ year: Optional[str] = None
98
+ """
99
+ Year in which the reference was published.
100
+ """
101
+ issue: Optional[str] = None
102
+ """
103
+ Issue of the collection in which the work appeared.
104
+ """
105
+ pages: Optional[PagesSchema] = Field(None, title="pages schema")
106
+ """
107
+ Start and end pages of the work.
108
+ """
109
+ authors: Optional[List[ExperimentAuthorSchema]] = None
110
+ """
111
+ List of authors of the work.
112
+ """
113
+ editors: Optional[List[ExperimentAuthorSchema]] = None
114
+ """
115
+ List of editors of the work.
116
+ """
117
+ reference: Optional[List[Dict[str, Any]]] = None
118
+ """
119
+ References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
120
+ """
121
+
122
+
123
+ class InfoForCharacteristicObtainedByExperiment(BaseModel):
124
+ type: Optional[Type] = None
125
+ authors: List[ExperimentAuthorSchema]
126
+ """
127
+ experiment authors
128
+ """
129
+ title: str
130
+ """
131
+ experiment title
132
+ """
133
+ method: str
134
+ """
135
+ method used in experiment
136
+ """
137
+ conditions: List[ConditionSchema]
138
+ location: Optional[LocationSchema] = Field(None, title="location schema")
139
+ timestamp: float
140
+ """
141
+ epoch time.
142
+ """
143
+ note: Optional[str] = None
144
+ """
145
+ Note about experiment
146
+ """
147
+ references: Optional[List[LiteratureReferenceSchema]] = None
148
+ """
149
+ references to literature articles
150
+ """
@@ -0,0 +1,28 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: core/reference/experiment/condition.json
3
+ # version: 0.25.5
4
+
5
+ from __future__ import annotations
6
+
7
+ from typing import List, Optional
8
+
9
+ from pydantic import BaseModel
10
+
11
+
12
+ class ScalarItem(BaseModel):
13
+ value: Optional[str] = None
14
+
15
+
16
+ class ConditionSchema(BaseModel):
17
+ units: Optional[str] = None
18
+ """
19
+ condition unit
20
+ """
21
+ scalar: Optional[List[ScalarItem]] = None
22
+ """
23
+ array of condition values
24
+ """
25
+ name: str
26
+ """
27
+ human-readable name of the condition
28
+ """
@@ -0,0 +1,18 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: core/reference/experiment/location.json
3
+ # version: 0.25.5
4
+
5
+ from __future__ import annotations
6
+
7
+ from pydantic import BaseModel
8
+
9
+
10
+ class LocationSchema(BaseModel):
11
+ latitude: float
12
+ """
13
+ location latitude
14
+ """
15
+ longitude: float
16
+ """
17
+ location longitude
18
+ """
@@ -0,0 +1,86 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: core/reference/literature.json
3
+ # version: 0.25.5
4
+
5
+ from __future__ import annotations
6
+
7
+ from enum import Enum
8
+ from typing import Any, Dict, List, Optional
9
+
10
+ from pydantic import BaseModel, Field
11
+
12
+
13
+ class Type(Enum):
14
+ literature = "literature"
15
+
16
+
17
+ class PagesSchema(BaseModel):
18
+ start: str
19
+ end: Optional[str] = None
20
+
21
+
22
+ class ExperimentAuthorSchema(BaseModel):
23
+ first: str
24
+ middle: Optional[str] = None
25
+ last: str
26
+ affiliation: Optional[str] = None
27
+
28
+
29
+ class LiteratureReferenceSchema(BaseModel):
30
+ type: Optional[Type] = None
31
+ doi: Optional[str] = None
32
+ """
33
+ Digital Object Identifier of the reference.
34
+ """
35
+ isbn: Optional[str] = None
36
+ """
37
+ International Standard Book Number of the reference.
38
+ """
39
+ issn: Optional[str] = None
40
+ """
41
+ International Standard Serial Number of the reference.
42
+ """
43
+ url: Optional[str] = None
44
+ """
45
+ Internet address of the reference.
46
+ """
47
+ title: Optional[str] = None
48
+ """
49
+ Title of the work.
50
+ """
51
+ publisher: Optional[str] = None
52
+ """
53
+ Publisher of the work.
54
+ """
55
+ journal: Optional[str] = None
56
+ """
57
+ Journal in which the work appeared.
58
+ """
59
+ volume: Optional[str] = None
60
+ """
61
+ Volume of the series in which the work appeared.
62
+ """
63
+ year: Optional[str] = None
64
+ """
65
+ Year in which the reference was published.
66
+ """
67
+ issue: Optional[str] = None
68
+ """
69
+ Issue of the collection in which the work appeared.
70
+ """
71
+ pages: Optional[PagesSchema] = Field(None, title="pages schema")
72
+ """
73
+ Start and end pages of the work.
74
+ """
75
+ authors: Optional[List[ExperimentAuthorSchema]] = None
76
+ """
77
+ List of authors of the work.
78
+ """
79
+ editors: Optional[List[ExperimentAuthorSchema]] = None
80
+ """
81
+ List of editors of the work.
82
+ """
83
+ reference: Optional[List[Dict[str, Any]]] = None
84
+ """
85
+ References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.
86
+ """
@@ -0,0 +1,16 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: core/reference/literature/name.json
3
+ # version: 0.25.5
4
+
5
+ from __future__ import annotations
6
+
7
+ from typing import Optional
8
+
9
+ from pydantic import BaseModel
10
+
11
+
12
+ class ExperimentAuthorSchema(BaseModel):
13
+ first: str
14
+ middle: Optional[str] = None
15
+ last: str
16
+ affiliation: Optional[str] = None
@@ -0,0 +1,14 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: core/reference/literature/pages.json
3
+ # version: 0.25.5
4
+
5
+ from __future__ import annotations
6
+
7
+ from typing import Optional
8
+
9
+ from pydantic import BaseModel
10
+
11
+
12
+ class PagesSchema(BaseModel):
13
+ start: str
14
+ end: Optional[str] = None
@@ -0,0 +1,49 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: core/reference/modeling.json
3
+ # version: 0.25.5
4
+
5
+ from __future__ import annotations
6
+
7
+ from enum import Enum
8
+ from typing import Optional
9
+
10
+ from pydantic import BaseModel, Field, RootModel, constr
11
+
12
+
13
+ class Type(Enum):
14
+ exabyte = "exabyte"
15
+
16
+
17
+ class EntityReferenceSchema(BaseModel):
18
+ field_id: Optional[str] = Field(None, alias="_id")
19
+ """
20
+ entity identity
21
+ """
22
+ cls: Optional[str] = None
23
+ """
24
+ entity class
25
+ """
26
+ slug: Optional[str] = None
27
+ """
28
+ entity slug
29
+ """
30
+
31
+
32
+ class InfoForCharacteristicObtainedByExabyteCalculation(BaseModel):
33
+ type: Optional[Type] = None
34
+ title: constr(max_length=300)
35
+ """
36
+ Human-readable title of the job
37
+ """
38
+ field_id: str = Field(..., alias="_id")
39
+ """
40
+ job identifier
41
+ """
42
+ owner: EntityReferenceSchema = Field(..., title="entity reference schema")
43
+
44
+
45
+ class ESSE(RootModel[InfoForCharacteristicObtainedByExabyteCalculation]):
46
+ root: InfoForCharacteristicObtainedByExabyteCalculation = Field(
47
+ ...,
48
+ title="info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable",
49
+ )
@@ -0,0 +1,42 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: core/reference/modeling/exabyte.json
3
+ # version: 0.25.5
4
+
5
+ from __future__ import annotations
6
+
7
+ from enum import Enum
8
+ from typing import Optional
9
+
10
+ from pydantic import BaseModel, Field, constr
11
+
12
+
13
+ class Type(Enum):
14
+ exabyte = "exabyte"
15
+
16
+
17
+ class EntityReferenceSchema(BaseModel):
18
+ field_id: Optional[str] = Field(None, alias="_id")
19
+ """
20
+ entity identity
21
+ """
22
+ cls: Optional[str] = None
23
+ """
24
+ entity class
25
+ """
26
+ slug: Optional[str] = None
27
+ """
28
+ entity slug
29
+ """
30
+
31
+
32
+ class InfoForCharacteristicObtainedByExabyteCalculation(BaseModel):
33
+ type: Optional[Type] = None
34
+ title: constr(max_length=300)
35
+ """
36
+ Human-readable title of the job
37
+ """
38
+ field_id: str = Field(..., alias="_id")
39
+ """
40
+ job identifier
41
+ """
42
+ owner: EntityReferenceSchema = Field(..., title="entity reference schema")
@@ -0,0 +1,3 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: schema
3
+ # version: 0.25.5
@@ -0,0 +1,3 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: schema
3
+ # version: 0.25.5