mat3ra-esse 2024.4.8.post1__py3-none-any.whl → 2024.4.8.post2__py3-none-any.whl

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  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 +1,453 @@
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