@mat3ra/esse 2024.3.25-2 → 2024.3.25-3

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (558) hide show
  1. package/dist/js/example/3pse/db/nist_jarvis/2024.3.13/db_entry.json +91 -0
  2. package/dist/js/example/3pse/file/applications/espresso/7.2/pw.x.json +94 -0
  3. package/dist/js/example/core/abstract/2d_data.json +19 -0
  4. package/dist/js/example/core/abstract/2d_plot.json +26 -0
  5. package/dist/js/example/core/abstract/3d_grid.json +12 -0
  6. package/dist/js/example/core/abstract/3d_tensor.json +17 -0
  7. package/dist/js/example/core/abstract/3d_vector_basis.json +17 -0
  8. package/dist/js/example/core/abstract/point.json +5 -0
  9. package/dist/js/example/core/abstract/vector.json +5 -0
  10. package/dist/js/example/core/primitive/1d_data_series.json +12 -0
  11. package/dist/js/example/core/primitive/3d_lattice.json +8 -0
  12. package/dist/js/example/core/primitive/array_of_3_booleans.json +5 -0
  13. package/dist/js/example/core/primitive/array_of_3_numbers.json +5 -0
  14. package/dist/js/example/core/primitive/array_of_ids.json +8 -0
  15. package/dist/js/example/core/primitive/axis.json +4 -0
  16. package/dist/js/example/core/primitive/scalar.json +3 -0
  17. package/dist/js/example/core/primitive/string.json +3 -0
  18. package/dist/js/example/core/reference/experiment/condition.json +12 -0
  19. package/dist/js/example/core/reference/experiment/location.json +4 -0
  20. package/dist/js/example/core/reference/experiment.json +38 -0
  21. package/dist/js/example/core/reference/literature/name.json +5 -0
  22. package/dist/js/example/core/reference/literature/pages.json +4 -0
  23. package/dist/js/example/core/reference/literature.json +10 -0
  24. package/dist/js/example/core/reference/modeling/exabyte.json +9 -0
  25. package/dist/js/example/core/reference/modeling.json +9 -0
  26. package/dist/js/example/core/reference.json +9 -0
  27. package/dist/js/example/core/reusable/atomic_vectors.json +18 -0
  28. package/dist/js/example/core/reusable/band_gap.json +16 -0
  29. package/dist/js/example/core/reusable/energy.json +5 -0
  30. package/dist/js/example/core/reusable/file_metadata.json +5 -0
  31. package/dist/js/example/core/reusable/object_storage_container_data.json +8 -0
  32. package/dist/js/example/element.json +17 -0
  33. package/dist/js/example/job/compute.json +26 -0
  34. package/dist/js/example/job.json +183 -0
  35. package/dist/js/example/material.json +128 -0
  36. package/dist/js/example/method/categorized_method.json +47 -0
  37. package/dist/js/example/method/method_parameters.json +3 -0
  38. package/dist/js/example/method.json +7 -0
  39. package/dist/js/example/methods_directory/legacy/localorbital.json +4 -0
  40. package/dist/js/example/methods_directory/legacy/pseudopotential.json +4 -0
  41. package/dist/js/example/methods_directory/legacy/regression.json +61 -0
  42. package/dist/js/example/methods_directory/legacy/unknown.json +4 -0
  43. package/dist/js/example/methods_directory/mathematical/cg.json +10 -0
  44. package/dist/js/example/methods_directory/mathematical/regression.json +65 -0
  45. package/dist/js/example/methods_directory/physical/ao/dunning.json +13 -0
  46. package/dist/js/example/methods_directory/physical/psp/file.json +54 -0
  47. package/dist/js/example/methods_directory/physical/psp.json +67 -0
  48. package/dist/js/example/methods_directory/physical/pw.json +9 -0
  49. package/dist/js/example/methods_directory/physical/smearing.json +10 -0
  50. package/dist/js/example/methods_directory/physical/tetrahedron.json +10 -0
  51. package/dist/js/example/model/categorized_model.json +77 -0
  52. package/dist/js/example/model/model_parameters.json +7 -0
  53. package/dist/js/example/model.json +11 -0
  54. package/dist/js/example/models_category/pb/qm/abin/gw.json +7 -0
  55. package/dist/js/example/models_category/pb/qm/dft/ksdft.json +6 -0
  56. package/dist/js/example/models_category/pb/qm/semp.json +5 -0
  57. package/dist/js/example/models_directory/gga.json +15 -0
  58. package/dist/js/example/models_directory/gw.json +15 -0
  59. package/dist/js/example/models_directory/hybrid.json +15 -0
  60. package/dist/js/example/models_directory/lda.json +15 -0
  61. package/dist/js/example/models_directory/legacy/dft.json +12 -0
  62. package/dist/js/example/models_directory/legacy/ml.json +11 -0
  63. package/dist/js/example/models_directory/legacy/unknown.json +11 -0
  64. package/dist/js/example/models_directory/re.json +10 -0
  65. package/dist/js/example/project.json +25 -0
  66. package/dist/js/example/properties_directory/electronic_configuration.json +4 -0
  67. package/dist/js/example/properties_directory/elemental/atomic_radius.json +4 -0
  68. package/dist/js/example/properties_directory/elemental/electronegativity.json +4 -0
  69. package/dist/js/example/properties_directory/elemental/ionization_potential.json +4 -0
  70. package/dist/js/example/properties_directory/non_scalar/band_gaps.json +25 -0
  71. package/dist/js/example/properties_directory/non_scalar/band_structure.json +47 -0
  72. package/dist/js/example/properties_directory/non_scalar/charge_density_profile.json +22 -0
  73. package/dist/js/example/properties_directory/non_scalar/density_of_states.json +55 -0
  74. package/dist/js/example/properties_directory/non_scalar/dielectric_tensor.json +133 -0
  75. package/dist/js/example/properties_directory/non_scalar/file_content.json +13 -0
  76. package/dist/js/example/properties_directory/non_scalar/hubbard_u.json +24 -0
  77. package/dist/js/example/properties_directory/non_scalar/hubbard_v.json +22 -0
  78. package/dist/js/example/properties_directory/non_scalar/hubbard_v_nn.json +24 -0
  79. package/dist/js/example/properties_directory/non_scalar/phonon_dispersions.json +41 -0
  80. package/dist/js/example/properties_directory/non_scalar/phonon_dos.json +37 -0
  81. package/dist/js/example/properties_directory/non_scalar/potential_profile.json +32 -0
  82. package/dist/js/example/properties_directory/non_scalar/reaction_energy_profile.json +30 -0
  83. package/dist/js/example/properties_directory/non_scalar/stress_tensor.json +21 -0
  84. package/dist/js/example/properties_directory/non_scalar/total_energy_contributions.json +44 -0
  85. package/dist/js/example/properties_directory/non_scalar/vibrational_spectrum.json +25 -0
  86. package/dist/js/example/properties_directory/scalar/electron_affinity.json +5 -0
  87. package/dist/js/example/properties_directory/scalar/fermi_energy.json +5 -0
  88. package/dist/js/example/properties_directory/scalar/formation_energy.json +5 -0
  89. package/dist/js/example/properties_directory/scalar/ionization_potential.json +5 -0
  90. package/dist/js/example/properties_directory/scalar/pressure.json +5 -0
  91. package/dist/js/example/properties_directory/scalar/reaction_energy_barrier.json +5 -0
  92. package/dist/js/example/properties_directory/scalar/surface_energy.json +5 -0
  93. package/dist/js/example/properties_directory/scalar/total_energy.json +5 -0
  94. package/dist/js/example/properties_directory/scalar/total_force.json +5 -0
  95. package/dist/js/example/properties_directory/scalar/valence_band_offset.json +5 -0
  96. package/dist/js/example/properties_directory/scalar/zero_point_energy.json +5 -0
  97. package/dist/js/example/properties_directory/structural/atomic_forces.json +22 -0
  98. package/dist/js/example/properties_directory/structural/basis/atomic_constraints.json +21 -0
  99. package/dist/js/example/properties_directory/structural/basis/atomic_coordinate.json +8 -0
  100. package/dist/js/example/properties_directory/structural/basis/atomic_coordinates.json +21 -0
  101. package/dist/js/example/properties_directory/structural/basis/atomic_element.json +4 -0
  102. package/dist/js/example/properties_directory/structural/basis/bonds.json +24 -0
  103. package/dist/js/example/properties_directory/structural/basis.json +46 -0
  104. package/dist/js/example/properties_directory/structural/density.json +5 -0
  105. package/dist/js/example/properties_directory/structural/elemental_ratio.json +5 -0
  106. package/dist/js/example/properties_directory/structural/inchi.json +4 -0
  107. package/dist/js/example/properties_directory/structural/inchi_key.json +4 -0
  108. package/dist/js/example/properties_directory/structural/lattice/lattice_bravais.json +13 -0
  109. package/dist/js/example/properties_directory/structural/lattice/lattice_vectors.json +19 -0
  110. package/dist/js/example/properties_directory/structural/lattice.json +33 -0
  111. package/dist/js/example/properties_directory/structural/magnetic_moments.json +22 -0
  112. package/dist/js/example/properties_directory/structural/molecular_pattern.json +71 -0
  113. package/dist/js/example/properties_directory/structural/p_norm.json +5 -0
  114. package/dist/js/example/properties_directory/structural/symmetry.json +9 -0
  115. package/dist/js/example/properties_directory/structural/volume.json +5 -0
  116. package/dist/js/example/properties_directory/workflow/convergence/electronic.json +15 -0
  117. package/dist/js/example/properties_directory/workflow/convergence/ionic.json +20 -0
  118. package/dist/js/example/properties_directory/workflow/convergence/kpoint.json +22 -0
  119. package/dist/js/example/property/base.json +31 -0
  120. package/dist/js/example/software/application.json +7 -0
  121. package/dist/js/example/software/executable.json +20 -0
  122. package/dist/js/example/software/flavor.json +9 -0
  123. package/dist/js/example/software/template.json +14 -0
  124. package/dist/js/example/software_directory/ml/exabyteml.json +6 -0
  125. package/dist/js/example/software_directory/ml/unit/execution/evaluate/cross_validate.json +20 -0
  126. package/dist/js/example/software_directory/ml/unit/execution/initialize.json +23 -0
  127. package/dist/js/example/software_directory/ml/unit/execution/score.json +18 -0
  128. package/dist/js/example/software_directory/ml/unit/execution/train.json +29 -0
  129. package/dist/js/example/software_directory/ml/unit/processing/data_transformation/manipulation.json +14 -0
  130. package/dist/js/example/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +26 -0
  131. package/dist/js/example/software_directory/ml/unit/processing/feature_selection/filter_based.json +13 -0
  132. package/dist/js/example/software_directory/modeling/espresso/arguments.json +5 -0
  133. package/dist/js/example/software_directory/modeling/espresso.json +6 -0
  134. package/dist/js/example/software_directory/modeling/nwchem.json +6 -0
  135. package/dist/js/example/software_directory/modeling/unit/execution.json +19 -0
  136. package/dist/js/example/software_directory/modeling/vasp.json +6 -0
  137. package/dist/js/example/software_directory/scripting/jupyter_lab.json +8 -0
  138. package/dist/js/example/software_directory/scripting/python.json +8 -0
  139. package/dist/js/example/software_directory/scripting/shell.json +8 -0
  140. package/dist/js/example/software_directory/scripting/unit/execution.json +22 -0
  141. package/dist/js/example/system/_material.json +5 -0
  142. package/dist/js/example/system/_parent_job.json +5 -0
  143. package/dist/js/example/system/_project.json +5 -0
  144. package/dist/js/example/system/consistency_check.json +6 -0
  145. package/dist/js/example/system/creator.json +5 -0
  146. package/dist/js/example/system/entity_reference.json +5 -0
  147. package/dist/js/example/system/file_source.json +6 -0
  148. package/dist/js/example/system/iframe_message.json +9 -0
  149. package/dist/js/example/system/message.json +16 -0
  150. package/dist/js/example/system/owner.json +5 -0
  151. package/dist/js/example/workflow/subworkflow.json +93 -0
  152. package/dist/js/example/workflow/unit/assignment.json +19 -0
  153. package/dist/js/example/workflow/unit/condition.json +22 -0
  154. package/dist/js/example/workflow/unit/execution.json +66 -0
  155. package/dist/js/example/workflow/unit/input/_inputItemScope.json +4 -0
  156. package/dist/js/example/workflow/unit/io/api.json +31 -0
  157. package/dist/js/example/workflow/unit/io/db.json +15 -0
  158. package/dist/js/example/workflow/unit/io/object_storage.json +12 -0
  159. package/dist/js/example/workflow/unit/io.json +41 -0
  160. package/dist/js/example/workflow/unit/map.json +16 -0
  161. package/dist/js/example/workflow/unit/processing.json +13 -0
  162. package/dist/js/example/workflow/unit/reduce.json +16 -0
  163. package/dist/js/example/workflow/unit/runtime/runtime_items.json +14 -0
  164. package/dist/js/example/workflow.json +129 -0
  165. package/dist/js/schema/3pse/db/nist_jarvis/2024.3.13/atoms.json +79 -0
  166. package/dist/js/schema/3pse/db/nist_jarvis/2024.3.13/db_entry.json +91 -0
  167. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_positions.json +72 -0
  168. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_species.json +30 -0
  169. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell.json +89 -0
  170. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell_parameters.json +54 -0
  171. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/control.json +181 -0
  172. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/electrons.json +163 -0
  173. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json +219 -0
  174. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/ions.json +216 -0
  175. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/k_points.json +87 -0
  176. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/system.json +652 -0
  177. package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x.json +1776 -0
  178. package/dist/js/schema/core/abstract/2d_data.json +31 -0
  179. package/dist/js/schema/core/abstract/2d_plot.json +74 -0
  180. package/dist/js/schema/core/abstract/3d_grid.json +32 -0
  181. package/dist/js/schema/core/abstract/3d_tensor.json +18 -0
  182. package/dist/js/schema/core/abstract/3d_vector_basis.json +43 -0
  183. package/dist/js/schema/core/abstract/point.json +11 -0
  184. package/dist/js/schema/core/abstract/vector.json +27 -0
  185. package/dist/js/schema/core/primitive/1d_data_series.json +16 -0
  186. package/dist/js/schema/core/primitive/3d_lattice.json +40 -0
  187. package/dist/js/schema/core/primitive/array_of_3_booleans.json +11 -0
  188. package/dist/js/schema/core/primitive/array_of_3_numbers.json +11 -0
  189. package/dist/js/schema/core/primitive/array_of_ids.json +16 -0
  190. package/dist/js/schema/core/primitive/array_of_strings.json +11 -0
  191. package/dist/js/schema/core/primitive/axis.json +19 -0
  192. package/dist/js/schema/core/primitive/group_info.json +16 -0
  193. package/dist/js/schema/core/primitive/integer_one_or_zero.json +8 -0
  194. package/dist/js/schema/core/primitive/linked_list/base_node.json +36 -0
  195. package/dist/js/schema/core/primitive/linked_list/named_node.json +40 -0
  196. package/dist/js/schema/core/primitive/linked_list/named_node_in_group.json +48 -0
  197. package/dist/js/schema/core/primitive/linked_list/node_with_type.json +39 -0
  198. package/dist/js/schema/core/primitive/linked_list.json +171 -0
  199. package/dist/js/schema/core/primitive/scalar.json +14 -0
  200. package/dist/js/schema/core/primitive/slugified_entry.json +21 -0
  201. package/dist/js/schema/core/primitive/slugified_entry_or_slug.json +31 -0
  202. package/dist/js/schema/core/primitive/string.json +14 -0
  203. package/dist/js/schema/core/reference/exabyte.json +19 -0
  204. package/dist/js/schema/core/reference/experiment/condition.json +31 -0
  205. package/dist/js/schema/core/reference/experiment/location.json +20 -0
  206. package/dist/js/schema/core/reference/experiment.json +249 -0
  207. package/dist/js/schema/core/reference/literature/name.json +24 -0
  208. package/dist/js/schema/core/reference/literature/pages.json +17 -0
  209. package/dist/js/schema/core/reference/literature.json +131 -0
  210. package/dist/js/schema/core/reference/modeling/exabyte.json +46 -0
  211. package/dist/js/schema/core/reference/modeling.json +52 -0
  212. package/dist/js/schema/core/reference.json +436 -0
  213. package/dist/js/schema/core/reusable/atomic_data/per_orbital.json +22 -0
  214. package/dist/js/schema/core/reusable/atomic_data/per_orbital_pair.json +39 -0
  215. package/dist/js/schema/core/reusable/atomic_data/value_number.json +13 -0
  216. package/dist/js/schema/core/reusable/atomic_data/value_string.json +13 -0
  217. package/dist/js/schema/core/reusable/atomic_data_per_orbital_numeric.json +26 -0
  218. package/dist/js/schema/core/reusable/atomic_data_per_orbital_pair_numeric.json +43 -0
  219. package/dist/js/schema/core/reusable/atomic_orbital.json +32 -0
  220. package/dist/js/schema/core/reusable/atomic_scalars.json +29 -0
  221. package/dist/js/schema/core/reusable/atomic_strings.json +19 -0
  222. package/dist/js/schema/core/reusable/atomic_vectors.json +42 -0
  223. package/dist/js/schema/core/reusable/band_gap.json +64 -0
  224. package/dist/js/schema/core/reusable/categories.json +159 -0
  225. package/dist/js/schema/core/reusable/category_path.json +7 -0
  226. package/dist/js/schema/core/reusable/dielectric_tensor_component.json +46 -0
  227. package/dist/js/schema/core/reusable/energy.json +39 -0
  228. package/dist/js/schema/core/reusable/file_metadata.json +21 -0
  229. package/dist/js/schema/core/reusable/frequency_function_matrix.json +30 -0
  230. package/dist/js/schema/core/reusable/object_storage_container_data.json +32 -0
  231. package/dist/js/schema/definitions/units.json +103 -0
  232. package/dist/js/schema/element.json +103 -0
  233. package/dist/js/schema/in_memory_entity/base.json +65 -0
  234. package/dist/js/schema/in_memory_entity/defaultable.json +70 -0
  235. package/dist/js/schema/in_memory_entity/named.json +69 -0
  236. package/dist/js/schema/in_memory_entity/named_defaultable.json +74 -0
  237. package/dist/js/schema/in_memory_entity/named_defaultable_has_metadata.json +77 -0
  238. package/dist/js/schema/in_memory_entity/named_defaultable_runtime_items.json +194 -0
  239. package/dist/js/schema/job/base.json +378 -0
  240. package/dist/js/schema/job/compute.json +178 -0
  241. package/dist/js/schema/job.json +6866 -0
  242. package/dist/js/schema/material/conventional.json +11 -0
  243. package/dist/js/schema/material.json +645 -0
  244. package/dist/js/schema/method/categorized_method.json +221 -0
  245. package/dist/js/schema/method/method_parameters.json +47 -0
  246. package/dist/js/schema/method/unit_method.json +191 -0
  247. package/dist/js/schema/method.json +28 -0
  248. package/dist/js/schema/methods_category/mathematical/diff/enum_options.json +8 -0
  249. package/dist/js/schema/methods_category/mathematical/diff/fd.json +165 -0
  250. package/dist/js/schema/methods_category/mathematical/diff.json +162 -0
  251. package/dist/js/schema/methods_category/mathematical/discr/enum_options.json +8 -0
  252. package/dist/js/schema/methods_category/mathematical/discr/mesh/enum_options.json +18 -0
  253. package/dist/js/schema/methods_category/mathematical/discr/mesh/hybrid.json +168 -0
  254. package/dist/js/schema/methods_category/mathematical/discr/mesh/nstruct.json +168 -0
  255. package/dist/js/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json +171 -0
  256. package/dist/js/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json +8 -0
  257. package/dist/js/schema/methods_category/mathematical/discr/mesh/struct.json +168 -0
  258. package/dist/js/schema/methods_category/mathematical/discr/mesh.json +165 -0
  259. package/dist/js/schema/methods_category/mathematical/discr.json +162 -0
  260. package/dist/js/schema/methods_category/mathematical/enum_options.json +45 -0
  261. package/dist/js/schema/methods_category/mathematical/fapprx/basisexp.json +165 -0
  262. package/dist/js/schema/methods_category/mathematical/fapprx/enum_options.json +13 -0
  263. package/dist/js/schema/methods_category/mathematical/fapprx/ipol/enum_options.json +18 -0
  264. package/dist/js/schema/methods_category/mathematical/fapprx/ipol/lin.json +168 -0
  265. package/dist/js/schema/methods_category/mathematical/fapprx/ipol/poly.json +168 -0
  266. package/dist/js/schema/methods_category/mathematical/fapprx/ipol/spline.json +168 -0
  267. package/dist/js/schema/methods_category/mathematical/fapprx/ipol.json +165 -0
  268. package/dist/js/schema/methods_category/mathematical/fapprx.json +162 -0
  269. package/dist/js/schema/methods_category/mathematical/intgr/analytic/enum_options.json +20 -0
  270. package/dist/js/schema/methods_category/mathematical/intgr/analytic/volume.json +178 -0
  271. package/dist/js/schema/methods_category/mathematical/intgr/analytic.json +165 -0
  272. package/dist/js/schema/methods_category/mathematical/intgr/diffeq/enum_options.json +13 -0
  273. package/dist/js/schema/methods_category/mathematical/intgr/diffeq/order1.json +168 -0
  274. package/dist/js/schema/methods_category/mathematical/intgr/diffeq/order2.json +168 -0
  275. package/dist/js/schema/methods_category/mathematical/intgr/diffeq.json +165 -0
  276. package/dist/js/schema/methods_category/mathematical/intgr/enum_options.json +23 -0
  277. package/dist/js/schema/methods_category/mathematical/intgr/numquad/enum_options.json +13 -0
  278. package/dist/js/schema/methods_category/mathematical/intgr/numquad/gauss.json +168 -0
  279. package/dist/js/schema/methods_category/mathematical/intgr/numquad/newcot.json +168 -0
  280. package/dist/js/schema/methods_category/mathematical/intgr/numquad.json +165 -0
  281. package/dist/js/schema/methods_category/mathematical/intgr/transf/enum_options.json +8 -0
  282. package/dist/js/schema/methods_category/mathematical/intgr/transf/fourier.json +168 -0
  283. package/dist/js/schema/methods_category/mathematical/intgr/transf.json +165 -0
  284. package/dist/js/schema/methods_category/mathematical/intgr.json +162 -0
  285. package/dist/js/schema/methods_category/mathematical/linalg/dcomp.json +165 -0
  286. package/dist/js/schema/methods_category/mathematical/linalg/diag/davidson.json +168 -0
  287. package/dist/js/schema/methods_category/mathematical/linalg/diag/enum_options.json +8 -0
  288. package/dist/js/schema/methods_category/mathematical/linalg/diag.json +165 -0
  289. package/dist/js/schema/methods_category/mathematical/linalg/enum_options.json +23 -0
  290. package/dist/js/schema/methods_category/mathematical/linalg/lintra.json +165 -0
  291. package/dist/js/schema/methods_category/mathematical/linalg/matf.json +165 -0
  292. package/dist/js/schema/methods_category/mathematical/linalg.json +162 -0
  293. package/dist/js/schema/methods_category/mathematical/opt/diff/bracket.json +168 -0
  294. package/dist/js/schema/methods_category/mathematical/opt/diff/enum_options.json +28 -0
  295. package/dist/js/schema/methods_category/mathematical/opt/diff/local.json +168 -0
  296. package/dist/js/schema/methods_category/mathematical/opt/diff/order1.json +168 -0
  297. package/dist/js/schema/methods_category/mathematical/opt/diff/order2.json +168 -0
  298. package/dist/js/schema/methods_category/mathematical/opt/diff/ordern/cg.json +171 -0
  299. package/dist/js/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json +8 -0
  300. package/dist/js/schema/methods_category/mathematical/opt/diff/ordern.json +168 -0
  301. package/dist/js/schema/methods_category/mathematical/opt/diff.json +165 -0
  302. package/dist/js/schema/methods_category/mathematical/opt/enum_options.json +18 -0
  303. package/dist/js/schema/methods_category/mathematical/opt/ndiff/direct.json +168 -0
  304. package/dist/js/schema/methods_category/mathematical/opt/ndiff/enum_options.json +18 -0
  305. package/dist/js/schema/methods_category/mathematical/opt/ndiff/pop.json +168 -0
  306. package/dist/js/schema/methods_category/mathematical/opt/ndiff/stoch.json +168 -0
  307. package/dist/js/schema/methods_category/mathematical/opt/ndiff.json +165 -0
  308. package/dist/js/schema/methods_category/mathematical/opt/root/bracket.json +168 -0
  309. package/dist/js/schema/methods_category/mathematical/opt/root/enum_options.json +13 -0
  310. package/dist/js/schema/methods_category/mathematical/opt/root/iter.json +168 -0
  311. package/dist/js/schema/methods_category/mathematical/opt/root.json +165 -0
  312. package/dist/js/schema/methods_category/mathematical/opt.json +162 -0
  313. package/dist/js/schema/methods_category/mathematical/regression.json +167 -0
  314. package/dist/js/schema/methods_category/physical/enum_options.json +8 -0
  315. package/dist/js/schema/methods_category/physical/qm/enum_options.json +8 -0
  316. package/dist/js/schema/methods_category/physical/qm/wf/ao/dunning.json +171 -0
  317. package/dist/js/schema/methods_category/physical/qm/wf/ao/other.json +171 -0
  318. package/dist/js/schema/methods_category/physical/qm/wf/ao/pople.json +171 -0
  319. package/dist/js/schema/methods_category/physical/qm/wf/ao.json +173 -0
  320. package/dist/js/schema/methods_category/physical/qm/wf/enum_options.json +63 -0
  321. package/dist/js/schema/methods_category/physical/qm/wf/psp.json +174 -0
  322. package/dist/js/schema/methods_category/physical/qm/wf/pw.json +168 -0
  323. package/dist/js/schema/methods_category/physical/qm/wf/smearing.json +174 -0
  324. package/dist/js/schema/methods_category/physical/qm/wf/tetrahedron.json +173 -0
  325. package/dist/js/schema/methods_category/physical/qm/wf.json +165 -0
  326. package/dist/js/schema/methods_category/physical/qm.json +162 -0
  327. package/dist/js/schema/methods_directory/legacy/localorbital.json +34 -0
  328. package/dist/js/schema/methods_directory/legacy/pseudopotential.json +37 -0
  329. package/dist/js/schema/methods_directory/legacy/regression.json +185 -0
  330. package/dist/js/schema/methods_directory/legacy/unknown.json +34 -0
  331. package/dist/js/schema/methods_directory/mathematical/cg.json +207 -0
  332. package/dist/js/schema/methods_directory/mathematical/davidson.json +204 -0
  333. package/dist/js/schema/methods_directory/mathematical/regression/data.json +122 -0
  334. package/dist/js/schema/methods_directory/mathematical/regression/dataset.json +21 -0
  335. package/dist/js/schema/methods_directory/mathematical/regression/kernel_ridge/data_per_property.json +47 -0
  336. package/dist/js/schema/methods_directory/mathematical/regression/linear/data_per_property.json +42 -0
  337. package/dist/js/schema/methods_directory/mathematical/regression/per_feature_item.json +23 -0
  338. package/dist/js/schema/methods_directory/mathematical/regression/precision.json +33 -0
  339. package/dist/js/schema/methods_directory/mathematical/regression/precision_per_property.json +23 -0
  340. package/dist/js/schema/methods_directory/mathematical/regression.json +354 -0
  341. package/dist/js/schema/methods_directory/physical/ao/dunning.json +230 -0
  342. package/dist/js/schema/methods_directory/physical/ao/enum_options.json +28 -0
  343. package/dist/js/schema/methods_directory/physical/ao/other.json +238 -0
  344. package/dist/js/schema/methods_directory/physical/ao/pople.json +230 -0
  345. package/dist/js/schema/methods_directory/physical/psp/file.json +140 -0
  346. package/dist/js/schema/methods_directory/physical/psp/file_data_item.json +116 -0
  347. package/dist/js/schema/methods_directory/physical/psp.json +352 -0
  348. package/dist/js/schema/methods_directory/physical/pw.json +204 -0
  349. package/dist/js/schema/methods_directory/physical/smearing.json +210 -0
  350. package/dist/js/schema/methods_directory/physical/tetrahedron.json +208 -0
  351. package/dist/js/schema/model/categorized_model.json +542 -0
  352. package/dist/js/schema/model/mixins/dft/double_hybrid_functional.json +13 -0
  353. package/dist/js/schema/model/mixins/dft/enum_options.json +30 -0
  354. package/dist/js/schema/model/mixins/dft/gga_functional.json +15 -0
  355. package/dist/js/schema/model/mixins/dft/hybrid_functional.json +14 -0
  356. package/dist/js/schema/model/mixins/dft/lda_functional.json +14 -0
  357. package/dist/js/schema/model/mixins/dft/mgga_functional.json +14 -0
  358. package/dist/js/schema/model/mixins/dispersion_correction.json +16 -0
  359. package/dist/js/schema/model/mixins/enum_options.json +22 -0
  360. package/dist/js/schema/model/mixins/hubbard.json +13 -0
  361. package/dist/js/schema/model/mixins/spin_orbit_coupling.json +12 -0
  362. package/dist/js/schema/model/mixins/spin_polarization.json +15 -0
  363. package/dist/js/schema/model/model_parameters.json +98 -0
  364. package/dist/js/schema/model/model_without_method.json +321 -0
  365. package/dist/js/schema/model.json +49 -0
  366. package/dist/js/schema/models_category/enum_options.json +13 -0
  367. package/dist/js/schema/models_category/pb/enum_options.json +8 -0
  368. package/dist/js/schema/models_category/pb/qm/abin/enum_options.json +15 -0
  369. package/dist/js/schema/models_category/pb/qm/abin/gw.json +176 -0
  370. package/dist/js/schema/models_category/pb/qm/abin.json +168 -0
  371. package/dist/js/schema/models_category/pb/qm/dft/enum_options.json +8 -0
  372. package/dist/js/schema/models_category/pb/qm/dft/ksdft/double_hybrid.json +174 -0
  373. package/dist/js/schema/models_category/pb/qm/dft/ksdft/enum_options.json +28 -0
  374. package/dist/js/schema/models_category/pb/qm/dft/ksdft/gga.json +174 -0
  375. package/dist/js/schema/models_category/pb/qm/dft/ksdft/hybrid.json +174 -0
  376. package/dist/js/schema/models_category/pb/qm/dft/ksdft/lda.json +174 -0
  377. package/dist/js/schema/models_category/pb/qm/dft/ksdft/mgga.json +174 -0
  378. package/dist/js/schema/models_category/pb/qm/dft/ksdft.json +171 -0
  379. package/dist/js/schema/models_category/pb/qm/dft.json +168 -0
  380. package/dist/js/schema/models_category/pb/qm/enum_options.json +18 -0
  381. package/dist/js/schema/models_category/pb/qm/semp.json +168 -0
  382. package/dist/js/schema/models_category/pb/qm.json +165 -0
  383. package/dist/js/schema/models_category/pb.json +162 -0
  384. package/dist/js/schema/models_category/st/det/enum_options.json +8 -0
  385. package/dist/js/schema/models_category/st/det/ml/enum_options.json +8 -0
  386. package/dist/js/schema/models_category/st/det/ml/re.json +171 -0
  387. package/dist/js/schema/models_category/st/det/ml.json +168 -0
  388. package/dist/js/schema/models_category/st/det.json +165 -0
  389. package/dist/js/schema/models_category/st/enum_options.json +8 -0
  390. package/dist/js/schema/models_category/st.json +162 -0
  391. package/dist/js/schema/models_directory/double_hybrid.json +387 -0
  392. package/dist/js/schema/models_directory/gga.json +401 -0
  393. package/dist/js/schema/models_directory/gw.json +415 -0
  394. package/dist/js/schema/models_directory/hybrid.json +400 -0
  395. package/dist/js/schema/models_directory/lda.json +400 -0
  396. package/dist/js/schema/models_directory/legacy/dft.json +154 -0
  397. package/dist/js/schema/models_directory/legacy/ml.json +55 -0
  398. package/dist/js/schema/models_directory/legacy/unknown.json +55 -0
  399. package/dist/js/schema/models_directory/mgga.json +400 -0
  400. package/dist/js/schema/models_directory/re.json +334 -0
  401. package/dist/js/schema/project.json +103 -0
  402. package/dist/js/schema/properties_directory/derived_properties.json +185 -0
  403. package/dist/js/schema/properties_directory/electronic_configuration.json +16 -0
  404. package/dist/js/schema/properties_directory/elemental/atomic_radius.json +35 -0
  405. package/dist/js/schema/properties_directory/elemental/electronegativity.json +20 -0
  406. package/dist/js/schema/properties_directory/elemental/ionization_potential.json +31 -0
  407. package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json +107 -0
  408. package/dist/js/schema/properties_directory/non_scalar/band_gaps.json +121 -0
  409. package/dist/js/schema/properties_directory/non_scalar/band_structure.json +118 -0
  410. package/dist/js/schema/properties_directory/non_scalar/charge_density_profile.json +88 -0
  411. package/dist/js/schema/properties_directory/non_scalar/density_of_states.json +123 -0
  412. package/dist/js/schema/properties_directory/non_scalar/dielectric_tensor.json +65 -0
  413. package/dist/js/schema/properties_directory/non_scalar/file_content.json +67 -0
  414. package/dist/js/schema/properties_directory/non_scalar/hubbard_u.json +56 -0
  415. package/dist/js/schema/properties_directory/non_scalar/hubbard_v.json +75 -0
  416. package/dist/js/schema/properties_directory/non_scalar/hubbard_v_nn.json +75 -0
  417. package/dist/js/schema/properties_directory/non_scalar/phonon_dispersions.json +103 -0
  418. package/dist/js/schema/properties_directory/non_scalar/phonon_dos.json +95 -0
  419. package/dist/js/schema/properties_directory/non_scalar/potential_profile.json +94 -0
  420. package/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json +94 -0
  421. package/dist/js/schema/properties_directory/non_scalar/stress_tensor.json +36 -0
  422. package/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json +271 -0
  423. package/dist/js/schema/properties_directory/non_scalar/vibrational_spectrum.json +99 -0
  424. package/dist/js/schema/properties_directory/scalar/electron_affinity.json +42 -0
  425. package/dist/js/schema/properties_directory/scalar/fermi_energy.json +42 -0
  426. package/dist/js/schema/properties_directory/scalar/formation_energy.json +42 -0
  427. package/dist/js/schema/properties_directory/scalar/ionization_potential.json +42 -0
  428. package/dist/js/schema/properties_directory/scalar/pressure.json +26 -0
  429. package/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json +42 -0
  430. package/dist/js/schema/properties_directory/scalar/surface_energy.json +42 -0
  431. package/dist/js/schema/properties_directory/scalar/total_energy.json +42 -0
  432. package/dist/js/schema/properties_directory/scalar/total_force.json +29 -0
  433. package/dist/js/schema/properties_directory/scalar/valence_band_offset.json +42 -0
  434. package/dist/js/schema/properties_directory/scalar/zero_point_energy.json +42 -0
  435. package/dist/js/schema/properties_directory/structural/atomic_forces.json +65 -0
  436. package/dist/js/schema/properties_directory/structural/basis/atomic_constraints.json +55 -0
  437. package/dist/js/schema/properties_directory/structural/basis/atomic_coordinate.json +38 -0
  438. package/dist/js/schema/properties_directory/structural/basis/atomic_coordinates.json +68 -0
  439. package/dist/js/schema/properties_directory/structural/basis/atomic_element.json +26 -0
  440. package/dist/js/schema/properties_directory/structural/basis/bonds.json +42 -0
  441. package/dist/js/schema/properties_directory/structural/basis.json +141 -0
  442. package/dist/js/schema/properties_directory/structural/density.json +24 -0
  443. package/dist/js/schema/properties_directory/structural/elemental_ratio.json +26 -0
  444. package/dist/js/schema/properties_directory/structural/inchi.json +19 -0
  445. package/dist/js/schema/properties_directory/structural/inchi_key.json +19 -0
  446. package/dist/js/schema/properties_directory/structural/lattice/lattice_bravais.json +81 -0
  447. package/dist/js/schema/properties_directory/structural/lattice/lattice_vectors.json +63 -0
  448. package/dist/js/schema/properties_directory/structural/lattice/type_enum.json +22 -0
  449. package/dist/js/schema/properties_directory/structural/lattice/type_extended_enum.json +32 -0
  450. package/dist/js/schema/properties_directory/structural/lattice.json +148 -0
  451. package/dist/js/schema/properties_directory/structural/magnetic_moments.json +60 -0
  452. package/dist/js/schema/properties_directory/structural/molecular_pattern.json +111 -0
  453. package/dist/js/schema/properties_directory/structural/p_norm.json +24 -0
  454. package/dist/js/schema/properties_directory/structural/patterns/functional_group.json +36 -0
  455. package/dist/js/schema/properties_directory/structural/patterns/ring.json +35 -0
  456. package/dist/js/schema/properties_directory/structural/patterns/special_bond.json +33 -0
  457. package/dist/js/schema/properties_directory/structural/symmetry.json +40 -0
  458. package/dist/js/schema/properties_directory/structural/volume.json +24 -0
  459. package/dist/js/schema/properties_directory/workflow/convergence/electronic.json +32 -0
  460. package/dist/js/schema/properties_directory/workflow/convergence/ionic.json +62 -0
  461. package/dist/js/schema/properties_directory/workflow/convergence/kpoint.json +48 -0
  462. package/dist/js/schema/property/base.json +387 -0
  463. package/dist/js/schema/property/meta.json +387 -0
  464. package/dist/js/schema/property/raw.json +387 -0
  465. package/dist/js/schema/property/source.json +286 -0
  466. package/dist/js/schema/software/application.json +99 -0
  467. package/dist/js/schema/software/executable.json +208 -0
  468. package/dist/js/schema/software/flavor.json +228 -0
  469. package/dist/js/schema/software/template.json +103 -0
  470. package/dist/js/schema/software_directory/ml/exabyteml.json +23 -0
  471. package/dist/js/schema/software_directory/ml/unit/execution/evaluate/cross_validate.json +814 -0
  472. package/dist/js/schema/software_directory/ml/unit/execution/initialize.json +818 -0
  473. package/dist/js/schema/software_directory/ml/unit/execution/score.json +804 -0
  474. package/dist/js/schema/software_directory/ml/unit/execution/train.json +827 -0
  475. package/dist/js/schema/software_directory/ml/unit/execution.json +3264 -0
  476. package/dist/js/schema/software_directory/ml/unit/processing/data_transformation/manipulation.json +310 -0
  477. package/dist/js/schema/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +330 -0
  478. package/dist/js/schema/software_directory/ml/unit/processing/data_transformation.json +334 -0
  479. package/dist/js/schema/software_directory/ml/unit/processing/feature_selection/filter_based.json +305 -0
  480. package/dist/js/schema/software_directory/ml/unit/processing/feature_selection.json +309 -0
  481. package/dist/js/schema/software_directory/ml/unit/processing.json +646 -0
  482. package/dist/js/schema/software_directory/modeling/deepmd.json +115 -0
  483. package/dist/js/schema/software_directory/modeling/espresso/arguments.json +44 -0
  484. package/dist/js/schema/software_directory/modeling/espresso.json +34 -0
  485. package/dist/js/schema/software_directory/modeling/nwchem.json +114 -0
  486. package/dist/js/schema/software_directory/modeling/unit/execution.json +847 -0
  487. package/dist/js/schema/software_directory/modeling/vasp.json +120 -0
  488. package/dist/js/schema/software_directory/scripting/jupyter_lab.json +118 -0
  489. package/dist/js/schema/software_directory/scripting/python.json +132 -0
  490. package/dist/js/schema/software_directory/scripting/shell.json +132 -0
  491. package/dist/js/schema/software_directory/scripting/unit/execution.json +847 -0
  492. package/dist/js/schema/system/_material.json +23 -0
  493. package/dist/js/schema/system/_parent_job.json +23 -0
  494. package/dist/js/schema/system/_project.json +23 -0
  495. package/dist/js/schema/system/bankable.json +16 -0
  496. package/dist/js/schema/system/consistency_check.json +39 -0
  497. package/dist/js/schema/system/creator.json +23 -0
  498. package/dist/js/schema/system/creator_account.json +27 -0
  499. package/dist/js/schema/system/database_source.json +45 -0
  500. package/dist/js/schema/system/defaultable.json +13 -0
  501. package/dist/js/schema/system/description.json +15 -0
  502. package/dist/js/schema/system/entity_reference.json +20 -0
  503. package/dist/js/schema/system/file_source.json +30 -0
  504. package/dist/js/schema/system/history.json +26 -0
  505. package/dist/js/schema/system/iframe_message.json +35 -0
  506. package/dist/js/schema/system/in_set.json +36 -0
  507. package/dist/js/schema/system/is_multi_material.json +11 -0
  508. package/dist/js/schema/system/is_outdated.json +11 -0
  509. package/dist/js/schema/system/job_extended.json +64 -0
  510. package/dist/js/schema/system/message.json +68 -0
  511. package/dist/js/schema/system/metadata.json +11 -0
  512. package/dist/js/schema/system/name.json +12 -0
  513. package/dist/js/schema/system/owner.json +23 -0
  514. package/dist/js/schema/system/path.json +14 -0
  515. package/dist/js/schema/system/path_entity.json +18 -0
  516. package/dist/js/schema/system/schema_version.json +13 -0
  517. package/dist/js/schema/system/scope.json +11 -0
  518. package/dist/js/schema/system/set.json +17 -0
  519. package/dist/js/schema/system/sharing.json +11 -0
  520. package/dist/js/schema/system/soft_removable.json +16 -0
  521. package/dist/js/schema/system/status.json +32 -0
  522. package/dist/js/schema/system/tags.json +15 -0
  523. package/dist/js/schema/system/timestampable.json +24 -0
  524. package/dist/js/schema/system/use_values.json +11 -0
  525. package/dist/js/schema/workflow/base.json +103 -0
  526. package/dist/js/schema/workflow/base_flow.json +220 -0
  527. package/dist/js/schema/workflow/scope.json +20 -0
  528. package/dist/js/schema/workflow/subworkflow/unit.json +2710 -0
  529. package/dist/js/schema/workflow/subworkflow.json +3086 -0
  530. package/dist/js/schema/workflow/unit/assertion.json +277 -0
  531. package/dist/js/schema/workflow/unit/assignment.json +314 -0
  532. package/dist/js/schema/workflow/unit/base.json +264 -0
  533. package/dist/js/schema/workflow/unit/condition.json +315 -0
  534. package/dist/js/schema/workflow/unit/execution.json +804 -0
  535. package/dist/js/schema/workflow/unit/input/_input.json +53 -0
  536. package/dist/js/schema/workflow/unit/input/_inputItem.json +20 -0
  537. package/dist/js/schema/workflow/unit/input/_inputItemId.json +19 -0
  538. package/dist/js/schema/workflow/unit/input/_inputItemScope.json +20 -0
  539. package/dist/js/schema/workflow/unit/input/_map_input/values.json +11 -0
  540. package/dist/js/schema/workflow/unit/input/_map_input.json +36 -0
  541. package/dist/js/schema/workflow/unit/io/api.json +25 -0
  542. package/dist/js/schema/workflow/unit/io/db.json +41 -0
  543. package/dist/js/schema/workflow/unit/io/object_storage.json +61 -0
  544. package/dist/js/schema/workflow/unit/io.json +415 -0
  545. package/dist/js/schema/workflow/unit/map.json +314 -0
  546. package/dist/js/schema/workflow/unit/processing.json +281 -0
  547. package/dist/js/schema/workflow/unit/reduce.json +297 -0
  548. package/dist/js/schema/workflow/unit/runtime/_runtime_item_full_object.json +15 -0
  549. package/dist/js/schema/workflow/unit/runtime/_runtime_item_name_object.json +15 -0
  550. package/dist/js/schema/workflow/unit/runtime/_runtime_item_string.json +7 -0
  551. package/dist/js/schema/workflow/unit/runtime/runtime_item.json +27 -0
  552. package/dist/js/schema/workflow/unit/runtime/runtime_items.json +128 -0
  553. package/dist/js/schema/workflow/unit/subworkflow.json +267 -0
  554. package/dist/js/schema/workflow/unit.json +3289 -0
  555. package/dist/js/schema/workflow.json +6488 -0
  556. package/dist/js/schemas.json +1 -0
  557. package/dist/js/types.ts +37288 -0
  558. package/package.json +1 -2
@@ -0,0 +1,646 @@
1
+ {
2
+ "$id": "software-directory/ml/unit/processing",
3
+ "oneOf": [
4
+ {
5
+ "oneOf": [
6
+ {
7
+ "$schema": "http://json-schema.org/draft-07/schema#",
8
+ "title": "scale and reduce unit schema",
9
+ "type": "object",
10
+ "required": [
11
+ "flowchartId",
12
+ "inputData",
13
+ "operation",
14
+ "operationType",
15
+ "type"
16
+ ],
17
+ "additionalProperties": true,
18
+ "properties": {
19
+ "operation": {
20
+ "type": "string",
21
+ "enum": [
22
+ "data_transformation"
23
+ ],
24
+ "description": "Contains information about the operation used."
25
+ },
26
+ "operationType": {
27
+ "type": "string",
28
+ "enum": [
29
+ "scale_and_reduce"
30
+ ],
31
+ "description": "Contains information about the specific type of the operation used."
32
+ },
33
+ "inputData": {
34
+ "type": "object",
35
+ "required": [
36
+ "scaler"
37
+ ],
38
+ "description": "unit input (type to be specified by the child units)",
39
+ "properties": {
40
+ "scaler": {
41
+ "description": "type of scaler to be applied",
42
+ "type": "string",
43
+ "default": "standard_scaler",
44
+ "enum": [
45
+ "standard_scaler"
46
+ ]
47
+ },
48
+ "perFeature": {
49
+ "description": "per-feature scaling data",
50
+ "type": "array",
51
+ "items": {
52
+ "type": "object",
53
+ "required": [
54
+ "name",
55
+ "scale"
56
+ ],
57
+ "properties": {
58
+ "variance": {
59
+ "description": "variance in original training data",
60
+ "type": "number"
61
+ },
62
+ "mean": {
63
+ "description": "mean value of the original training data",
64
+ "type": "number"
65
+ },
66
+ "scale": {
67
+ "description": "scale multiplier for this feature/property",
68
+ "type": "number"
69
+ },
70
+ "name": {
71
+ "description": "feature/property name in 'flattened' format",
72
+ "type": "string"
73
+ }
74
+ }
75
+ }
76
+ }
77
+ }
78
+ },
79
+ "type": {
80
+ "enum": [
81
+ "processing"
82
+ ],
83
+ "description": "type of the unit",
84
+ "type": "string"
85
+ },
86
+ "_id": {
87
+ "type": "string",
88
+ "description": "entity identity"
89
+ },
90
+ "isDraft": {
91
+ "type": "boolean"
92
+ },
93
+ "name": {
94
+ "description": "name of the unit. e.g. pw_scf",
95
+ "type": "string"
96
+ },
97
+ "status": {
98
+ "description": "Status of the unit.",
99
+ "type": "string",
100
+ "enum": [
101
+ "idle",
102
+ "active",
103
+ "warning",
104
+ "error",
105
+ "finished"
106
+ ]
107
+ },
108
+ "head": {
109
+ "description": "Whether this unit is the first one to be executed.",
110
+ "type": "boolean"
111
+ },
112
+ "flowchartId": {
113
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
114
+ "type": "string"
115
+ },
116
+ "next": {
117
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
118
+ "type": "string"
119
+ },
120
+ "enableRender": {
121
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
122
+ "type": "boolean"
123
+ },
124
+ "context": {
125
+ "type": "object"
126
+ },
127
+ "slug": {
128
+ "description": "entity slug",
129
+ "type": "string"
130
+ },
131
+ "systemName": {
132
+ "type": "string"
133
+ },
134
+ "consistencyChecks": {
135
+ "type": "array",
136
+ "items": {
137
+ "$schema": "http://json-schema.org/draft-07/schema#",
138
+ "title": "consistency check",
139
+ "type": "object",
140
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
141
+ "required": [
142
+ "key",
143
+ "name",
144
+ "severity",
145
+ "message"
146
+ ],
147
+ "properties": {
148
+ "key": {
149
+ "type": "string",
150
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
151
+ },
152
+ "name": {
153
+ "enum": [
154
+ "default",
155
+ "atomsTooClose",
156
+ "atomsOverlap"
157
+ ],
158
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
159
+ },
160
+ "severity": {
161
+ "enum": [
162
+ "info",
163
+ "warning",
164
+ "error"
165
+ ],
166
+ "description": "Severity level of the problem, which is used in UI to differentiate."
167
+ },
168
+ "message": {
169
+ "type": "string",
170
+ "description": "Message generated by the consistency check describing the problem."
171
+ }
172
+ }
173
+ }
174
+ },
175
+ "schemaVersion": {
176
+ "description": "entity's schema version. Used to distinct between different schemas.",
177
+ "type": "string",
178
+ "default": "2022.8.16"
179
+ },
180
+ "isDefault": {
181
+ "description": "Identifies that entity is defaultable",
182
+ "type": "boolean",
183
+ "default": false
184
+ },
185
+ "preProcessors": {
186
+ "description": "names of the pre-processors for this calculation",
187
+ "type": "array",
188
+ "items": {
189
+ "$schema": "http://json-schema.org/draft-07/schema#",
190
+ "title": "runtime item schema",
191
+ "oneOf": [
192
+ {
193
+ "$schema": "http://json-schema.org/draft-07/schema#",
194
+ "title": "name result schema",
195
+ "type": "object",
196
+ "properties": {
197
+ "name": {
198
+ "description": "The name of this item. e.g. scf_accuracy",
199
+ "type": "string"
200
+ }
201
+ },
202
+ "required": [
203
+ "name"
204
+ ]
205
+ },
206
+ {
207
+ "$schema": "http://json-schema.org/draft-07/schema#",
208
+ "title": "RuntimeItemString",
209
+ "description": "name of runtime item in shortened notation",
210
+ "type": "string"
211
+ }
212
+ ]
213
+ }
214
+ },
215
+ "postProcessors": {
216
+ "description": "names of the post-processors for this calculation",
217
+ "type": "array",
218
+ "items": {
219
+ "$schema": "http://json-schema.org/draft-07/schema#",
220
+ "title": "runtime item schema",
221
+ "oneOf": [
222
+ {
223
+ "$schema": "http://json-schema.org/draft-07/schema#",
224
+ "title": "name result schema",
225
+ "type": "object",
226
+ "properties": {
227
+ "name": {
228
+ "description": "The name of this item. e.g. scf_accuracy",
229
+ "type": "string"
230
+ }
231
+ },
232
+ "required": [
233
+ "name"
234
+ ]
235
+ },
236
+ {
237
+ "$schema": "http://json-schema.org/draft-07/schema#",
238
+ "title": "RuntimeItemString",
239
+ "description": "name of runtime item in shortened notation",
240
+ "type": "string"
241
+ }
242
+ ]
243
+ }
244
+ },
245
+ "monitors": {
246
+ "description": "names of the monitors for this calculation",
247
+ "type": "array",
248
+ "items": {
249
+ "$schema": "http://json-schema.org/draft-07/schema#",
250
+ "title": "runtime item schema",
251
+ "oneOf": [
252
+ {
253
+ "$schema": "http://json-schema.org/draft-07/schema#",
254
+ "title": "name result schema",
255
+ "type": "object",
256
+ "properties": {
257
+ "name": {
258
+ "description": "The name of this item. e.g. scf_accuracy",
259
+ "type": "string"
260
+ }
261
+ },
262
+ "required": [
263
+ "name"
264
+ ]
265
+ },
266
+ {
267
+ "$schema": "http://json-schema.org/draft-07/schema#",
268
+ "title": "RuntimeItemString",
269
+ "description": "name of runtime item in shortened notation",
270
+ "type": "string"
271
+ }
272
+ ]
273
+ }
274
+ },
275
+ "results": {
276
+ "description": "names of the results for this calculation",
277
+ "type": "array",
278
+ "items": {
279
+ "$schema": "http://json-schema.org/draft-07/schema#",
280
+ "title": "runtime item schema",
281
+ "oneOf": [
282
+ {
283
+ "$schema": "http://json-schema.org/draft-07/schema#",
284
+ "title": "name result schema",
285
+ "type": "object",
286
+ "properties": {
287
+ "name": {
288
+ "description": "The name of this item. e.g. scf_accuracy",
289
+ "type": "string"
290
+ }
291
+ },
292
+ "required": [
293
+ "name"
294
+ ]
295
+ },
296
+ {
297
+ "$schema": "http://json-schema.org/draft-07/schema#",
298
+ "title": "RuntimeItemString",
299
+ "description": "name of runtime item in shortened notation",
300
+ "type": "string"
301
+ }
302
+ ]
303
+ }
304
+ },
305
+ "tags": {
306
+ "description": "entity tags",
307
+ "type": "array",
308
+ "items": {
309
+ "type": "string"
310
+ }
311
+ },
312
+ "statusTrack": {
313
+ "type": "array",
314
+ "items": {
315
+ "type": "object",
316
+ "required": [
317
+ "trackedAt",
318
+ "status"
319
+ ],
320
+ "properties": {
321
+ "trackedAt": {
322
+ "type": "number"
323
+ },
324
+ "status": {
325
+ "type": "string"
326
+ },
327
+ "repetition": {
328
+ "type": "number"
329
+ }
330
+ }
331
+ }
332
+ }
333
+ }
334
+ }
335
+ ]
336
+ },
337
+ {
338
+ "oneOf": [
339
+ {
340
+ "$schema": "http://json-schema.org/draft-07/schema#",
341
+ "title": "filter-based feature selection unit schema",
342
+ "type": "object",
343
+ "required": [
344
+ "flowchartId",
345
+ "inputData",
346
+ "operation",
347
+ "operationType",
348
+ "type"
349
+ ],
350
+ "additionalProperties": true,
351
+ "properties": {
352
+ "operation": {
353
+ "type": "string",
354
+ "enum": [
355
+ "feature_selection"
356
+ ],
357
+ "description": "Contains information about the operation used."
358
+ },
359
+ "operationType": {
360
+ "type": "string",
361
+ "enum": [
362
+ "filter_based"
363
+ ],
364
+ "description": "Contains information about the specific type of the operation used."
365
+ },
366
+ "inputData": {
367
+ "type": "object",
368
+ "required": [
369
+ "nFeatures",
370
+ "algorithm"
371
+ ],
372
+ "description": "unit input (type to be specified by the child units)",
373
+ "properties": {
374
+ "nFeatures": {
375
+ "description": "number of features to select for model training. If equal to 0, will use all available features",
376
+ "type": "number"
377
+ },
378
+ "algorithm": {
379
+ "description": "feature selection algorithm following sklearn.feature_selection",
380
+ "type": "string",
381
+ "enum": [
382
+ "f_regression"
383
+ ]
384
+ }
385
+ }
386
+ },
387
+ "type": {
388
+ "enum": [
389
+ "processing"
390
+ ],
391
+ "description": "type of the unit",
392
+ "type": "string"
393
+ },
394
+ "_id": {
395
+ "type": "string",
396
+ "description": "entity identity"
397
+ },
398
+ "isDraft": {
399
+ "type": "boolean"
400
+ },
401
+ "name": {
402
+ "description": "name of the unit. e.g. pw_scf",
403
+ "type": "string"
404
+ },
405
+ "status": {
406
+ "description": "Status of the unit.",
407
+ "type": "string",
408
+ "enum": [
409
+ "idle",
410
+ "active",
411
+ "warning",
412
+ "error",
413
+ "finished"
414
+ ]
415
+ },
416
+ "head": {
417
+ "description": "Whether this unit is the first one to be executed.",
418
+ "type": "boolean"
419
+ },
420
+ "flowchartId": {
421
+ "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
422
+ "type": "string"
423
+ },
424
+ "next": {
425
+ "description": "Next unit's flowchartId. If empty, the current unit is the last.",
426
+ "type": "string"
427
+ },
428
+ "enableRender": {
429
+ "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
430
+ "type": "boolean"
431
+ },
432
+ "context": {
433
+ "type": "object"
434
+ },
435
+ "slug": {
436
+ "description": "entity slug",
437
+ "type": "string"
438
+ },
439
+ "systemName": {
440
+ "type": "string"
441
+ },
442
+ "consistencyChecks": {
443
+ "type": "array",
444
+ "items": {
445
+ "$schema": "http://json-schema.org/draft-07/schema#",
446
+ "title": "consistency check",
447
+ "type": "object",
448
+ "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
449
+ "required": [
450
+ "key",
451
+ "name",
452
+ "severity",
453
+ "message"
454
+ ],
455
+ "properties": {
456
+ "key": {
457
+ "type": "string",
458
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
459
+ },
460
+ "name": {
461
+ "enum": [
462
+ "default",
463
+ "atomsTooClose",
464
+ "atomsOverlap"
465
+ ],
466
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
467
+ },
468
+ "severity": {
469
+ "enum": [
470
+ "info",
471
+ "warning",
472
+ "error"
473
+ ],
474
+ "description": "Severity level of the problem, which is used in UI to differentiate."
475
+ },
476
+ "message": {
477
+ "type": "string",
478
+ "description": "Message generated by the consistency check describing the problem."
479
+ }
480
+ }
481
+ }
482
+ },
483
+ "schemaVersion": {
484
+ "description": "entity's schema version. Used to distinct between different schemas.",
485
+ "type": "string",
486
+ "default": "2022.8.16"
487
+ },
488
+ "isDefault": {
489
+ "description": "Identifies that entity is defaultable",
490
+ "type": "boolean",
491
+ "default": false
492
+ },
493
+ "preProcessors": {
494
+ "description": "names of the pre-processors for this calculation",
495
+ "type": "array",
496
+ "items": {
497
+ "$schema": "http://json-schema.org/draft-07/schema#",
498
+ "title": "runtime item schema",
499
+ "oneOf": [
500
+ {
501
+ "$schema": "http://json-schema.org/draft-07/schema#",
502
+ "title": "name result schema",
503
+ "type": "object",
504
+ "properties": {
505
+ "name": {
506
+ "description": "The name of this item. e.g. scf_accuracy",
507
+ "type": "string"
508
+ }
509
+ },
510
+ "required": [
511
+ "name"
512
+ ]
513
+ },
514
+ {
515
+ "$schema": "http://json-schema.org/draft-07/schema#",
516
+ "title": "RuntimeItemString",
517
+ "description": "name of runtime item in shortened notation",
518
+ "type": "string"
519
+ }
520
+ ]
521
+ }
522
+ },
523
+ "postProcessors": {
524
+ "description": "names of the post-processors for this calculation",
525
+ "type": "array",
526
+ "items": {
527
+ "$schema": "http://json-schema.org/draft-07/schema#",
528
+ "title": "runtime item schema",
529
+ "oneOf": [
530
+ {
531
+ "$schema": "http://json-schema.org/draft-07/schema#",
532
+ "title": "name result schema",
533
+ "type": "object",
534
+ "properties": {
535
+ "name": {
536
+ "description": "The name of this item. e.g. scf_accuracy",
537
+ "type": "string"
538
+ }
539
+ },
540
+ "required": [
541
+ "name"
542
+ ]
543
+ },
544
+ {
545
+ "$schema": "http://json-schema.org/draft-07/schema#",
546
+ "title": "RuntimeItemString",
547
+ "description": "name of runtime item in shortened notation",
548
+ "type": "string"
549
+ }
550
+ ]
551
+ }
552
+ },
553
+ "monitors": {
554
+ "description": "names of the monitors for this calculation",
555
+ "type": "array",
556
+ "items": {
557
+ "$schema": "http://json-schema.org/draft-07/schema#",
558
+ "title": "runtime item schema",
559
+ "oneOf": [
560
+ {
561
+ "$schema": "http://json-schema.org/draft-07/schema#",
562
+ "title": "name result schema",
563
+ "type": "object",
564
+ "properties": {
565
+ "name": {
566
+ "description": "The name of this item. e.g. scf_accuracy",
567
+ "type": "string"
568
+ }
569
+ },
570
+ "required": [
571
+ "name"
572
+ ]
573
+ },
574
+ {
575
+ "$schema": "http://json-schema.org/draft-07/schema#",
576
+ "title": "RuntimeItemString",
577
+ "description": "name of runtime item in shortened notation",
578
+ "type": "string"
579
+ }
580
+ ]
581
+ }
582
+ },
583
+ "results": {
584
+ "description": "names of the results for this calculation",
585
+ "type": "array",
586
+ "items": {
587
+ "$schema": "http://json-schema.org/draft-07/schema#",
588
+ "title": "runtime item schema",
589
+ "oneOf": [
590
+ {
591
+ "$schema": "http://json-schema.org/draft-07/schema#",
592
+ "title": "name result schema",
593
+ "type": "object",
594
+ "properties": {
595
+ "name": {
596
+ "description": "The name of this item. e.g. scf_accuracy",
597
+ "type": "string"
598
+ }
599
+ },
600
+ "required": [
601
+ "name"
602
+ ]
603
+ },
604
+ {
605
+ "$schema": "http://json-schema.org/draft-07/schema#",
606
+ "title": "RuntimeItemString",
607
+ "description": "name of runtime item in shortened notation",
608
+ "type": "string"
609
+ }
610
+ ]
611
+ }
612
+ },
613
+ "tags": {
614
+ "description": "entity tags",
615
+ "type": "array",
616
+ "items": {
617
+ "type": "string"
618
+ }
619
+ },
620
+ "statusTrack": {
621
+ "type": "array",
622
+ "items": {
623
+ "type": "object",
624
+ "required": [
625
+ "trackedAt",
626
+ "status"
627
+ ],
628
+ "properties": {
629
+ "trackedAt": {
630
+ "type": "number"
631
+ },
632
+ "status": {
633
+ "type": "string"
634
+ },
635
+ "repetition": {
636
+ "type": "number"
637
+ }
638
+ }
639
+ }
640
+ }
641
+ }
642
+ }
643
+ ]
644
+ }
645
+ ]
646
+ }