chemicalml 0.1.0 → 0.2.0

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 (568) hide show
  1. checksums.yaml +4 -4
  2. data/.github/workflows/docs.yml +63 -0
  3. data/.github/workflows/links.yml +99 -0
  4. data/.github/workflows/opal.yml +34 -0
  5. data/.github/workflows/performance.yml +25 -0
  6. data/.github/workflows/rake.yml +19 -0
  7. data/.github/workflows/release.yml +28 -0
  8. data/CHANGELOG.md +52 -12
  9. data/Gemfile +2 -1
  10. data/Rakefile +9 -4
  11. data/TODO.align/18-wire-class-registry.md +46 -0
  12. data/TODO.align/19-schema-aware-translator.md +33 -0
  13. data/TODO.align/20-missing-translator-rules.md +44 -0
  14. data/TODO.align/21-encapsulate-translator.md +33 -0
  15. data/TODO.align/22-dry-role-modules.md +32 -0
  16. data/TODO.align/23-final-spec-lint.md +25 -0
  17. data/TODO.align/24-autoload-wire-classes.md +84 -0
  18. data/TODO.align/25-value-container-schema-awareness.md +44 -0
  19. data/TODO.align/26-remove-dead-code.md +16 -0
  20. data/TODO.align/27-final-spec-lint.md +26 -0
  21. data/TODO.align/28-stereo-model.md +40 -0
  22. data/TODO.align/29-stereo-wire-children.md +30 -0
  23. data/TODO.align/30-stereo-translator.md +32 -0
  24. data/TODO.align/31-final-spec-lint.md +20 -0
  25. data/TODO.align/32-polymorphic-translator.md +43 -0
  26. data/TODO.align/33-polymorphic-parse.md +43 -0
  27. data/TODO.align/34-polymorphic-specs.md +16 -0
  28. data/TODO.align/35-final-spec-lint.md +10 -0
  29. data/TODO.align/README.round10.md +30 -0
  30. data/TODO.align/README.round11.md +50 -0
  31. data/TODO.align/README.round12.md +73 -0
  32. data/TODO.align/README.round13.md +59 -0
  33. data/TODO.align/README.round14.md +48 -0
  34. data/TODO.align/README.round15.md +86 -0
  35. data/TODO.align/README.round16.md +46 -0
  36. data/TODO.align/README.round3.md +27 -0
  37. data/TODO.align/README.round4.md +18 -0
  38. data/TODO.align/README.round5.md +20 -0
  39. data/TODO.align/README.round6.md +27 -0
  40. data/TODO.align/README.round7.md +43 -0
  41. data/TODO.align/README.round8.md +24 -0
  42. data/TODO.align/README.round9.md +50 -0
  43. data/data/dictionaries/_index.yaml +9 -1
  44. data/data/dictionaries/cif.yaml +155 -0
  45. data/data/dictionaries/cml.yaml +172 -0
  46. data/data/dictionaries/cml_formula.yaml +63 -0
  47. data/data/dictionaries/cml_name.yaml +84 -0
  48. data/data/dictionaries/unit_non_si.yaml +30 -0
  49. data/data/dictionaries/unit_type.yaml +12 -0
  50. data/lib/chemicalml/cml/aliases.rb +20 -0
  51. data/lib/chemicalml/cml/base/abundance.rb +28 -0
  52. data/lib/chemicalml/cml/base/action.rb +30 -0
  53. data/lib/chemicalml/cml/base/action_list.rb +33 -0
  54. data/lib/chemicalml/cml/base/amount.rb +28 -0
  55. data/lib/chemicalml/cml/base/angle.rb +32 -0
  56. data/lib/chemicalml/cml/base/any_cml.rb +28 -0
  57. data/lib/chemicalml/cml/base/array.rb +1 -1
  58. data/lib/chemicalml/cml/base/array_list.rb +28 -0
  59. data/lib/chemicalml/cml/base/atom.rb +19 -1
  60. data/lib/chemicalml/cml/base/atom_array.rb +1 -1
  61. data/lib/chemicalml/cml/base/atom_parity.rb +1 -1
  62. data/lib/chemicalml/cml/base/atom_set.rb +28 -0
  63. data/lib/chemicalml/cml/base/atom_type.rb +32 -0
  64. data/lib/chemicalml/cml/base/atom_type_list.rb +31 -0
  65. data/lib/chemicalml/cml/base/atomic_basis_function.rb +40 -0
  66. data/lib/chemicalml/cml/base/band.rb +32 -0
  67. data/lib/chemicalml/cml/base/band_list.rb +31 -0
  68. data/lib/chemicalml/cml/base/basis_set.rb +31 -0
  69. data/lib/chemicalml/cml/base/bond.rb +5 -1
  70. data/lib/chemicalml/cml/base/bond_array.rb +1 -1
  71. data/lib/chemicalml/cml/base/bond_set.rb +28 -0
  72. data/lib/chemicalml/cml/base/bond_stereo.rb +1 -1
  73. data/lib/chemicalml/cml/base/bond_type.rb +32 -0
  74. data/lib/chemicalml/cml/base/bond_type_list.rb +31 -0
  75. data/lib/chemicalml/cml/base/cell_parameter.rb +34 -0
  76. data/lib/chemicalml/cml/base/cml_module.rb +1 -1
  77. data/lib/chemicalml/cml/base/condition_list.rb +33 -0
  78. data/lib/chemicalml/cml/base/crystal.rb +35 -0
  79. data/lib/chemicalml/cml/base/definition.rb +30 -0
  80. data/lib/chemicalml/cml/base/description.rb +30 -0
  81. data/lib/chemicalml/cml/base/dictionary.rb +1 -1
  82. data/lib/chemicalml/cml/base/dictionary_entry.rb +1 -1
  83. data/lib/chemicalml/cml/base/dimension.rb +32 -0
  84. data/lib/chemicalml/cml/base/document.rb +9 -1
  85. data/lib/chemicalml/cml/base/documentation.rb +30 -0
  86. data/lib/chemicalml/cml/base/eigen.rb +34 -0
  87. data/lib/chemicalml/cml/base/electron.rb +36 -0
  88. data/lib/chemicalml/cml/base/formula.rb +1 -1
  89. data/lib/chemicalml/cml/base/fragment.rb +35 -0
  90. data/lib/chemicalml/cml/base/fragment_list.rb +31 -0
  91. data/lib/chemicalml/cml/base/gradient.rb +32 -0
  92. data/lib/chemicalml/cml/base/identifier.rb +1 -1
  93. data/lib/chemicalml/cml/base/isotope.rb +34 -0
  94. data/lib/chemicalml/cml/base/isotope_list.rb +31 -0
  95. data/lib/chemicalml/cml/base/join.rb +30 -0
  96. data/lib/chemicalml/cml/base/kpoint.rb +32 -0
  97. data/lib/chemicalml/cml/base/kpoint_list.rb +31 -0
  98. data/lib/chemicalml/cml/base/label.rb +1 -1
  99. data/lib/chemicalml/cml/base/lattice.rb +35 -0
  100. data/lib/chemicalml/cml/base/lattice_vector.rb +30 -0
  101. data/lib/chemicalml/cml/base/length.rb +32 -0
  102. data/lib/chemicalml/cml/base/line3.rb +30 -0
  103. data/lib/chemicalml/cml/base/link.rb +38 -0
  104. data/lib/chemicalml/cml/base/list.rb +1 -1
  105. data/lib/chemicalml/cml/base/map.rb +28 -0
  106. data/lib/chemicalml/cml/base/matrix.rb +1 -1
  107. data/lib/chemicalml/cml/base/mechanism.rb +31 -0
  108. data/lib/chemicalml/cml/base/mechanism_component.rb +30 -0
  109. data/lib/chemicalml/cml/base/metadata.rb +1 -1
  110. data/lib/chemicalml/cml/base/metadata_list.rb +1 -1
  111. data/lib/chemicalml/cml/base/molecule.rb +17 -1
  112. data/lib/chemicalml/cml/base/molecule_list.rb +31 -0
  113. data/lib/chemicalml/cml/base/name.rb +1 -1
  114. data/lib/chemicalml/cml/base/object.rb +30 -0
  115. data/lib/chemicalml/cml/base/observation.rb +28 -0
  116. data/lib/chemicalml/cml/base/parameter.rb +1 -1
  117. data/lib/chemicalml/cml/base/parameter_list.rb +1 -1
  118. data/lib/chemicalml/cml/base/particle.rb +30 -0
  119. data/lib/chemicalml/cml/base/peak.rb +40 -0
  120. data/lib/chemicalml/cml/base/peak_group.rb +31 -0
  121. data/lib/chemicalml/cml/base/peak_list.rb +33 -0
  122. data/lib/chemicalml/cml/base/peak_structure.rb +30 -0
  123. data/lib/chemicalml/cml/base/plane3.rb +30 -0
  124. data/lib/chemicalml/cml/base/point3.rb +30 -0
  125. data/lib/chemicalml/cml/base/potential.rb +30 -0
  126. data/lib/chemicalml/cml/base/potential_form.rb +30 -0
  127. data/lib/chemicalml/cml/base/potential_list.rb +31 -0
  128. data/lib/chemicalml/cml/base/product.rb +1 -1
  129. data/lib/chemicalml/cml/base/product_list.rb +1 -1
  130. data/lib/chemicalml/cml/base/property.rb +1 -1
  131. data/lib/chemicalml/cml/base/property_list.rb +1 -1
  132. data/lib/chemicalml/cml/base/reactant.rb +1 -1
  133. data/lib/chemicalml/cml/base/reactant_list.rb +1 -1
  134. data/lib/chemicalml/cml/base/reaction.rb +9 -1
  135. data/lib/chemicalml/cml/base/reaction_list.rb +1 -1
  136. data/lib/chemicalml/cml/base/reaction_scheme.rb +33 -0
  137. data/lib/chemicalml/cml/base/reaction_step.rb +35 -0
  138. data/lib/chemicalml/cml/base/reaction_step_list.rb +31 -0
  139. data/lib/chemicalml/cml/base/reactive_centre.rb +30 -0
  140. data/lib/chemicalml/cml/base/region.rb +28 -0
  141. data/lib/chemicalml/cml/base/sample.rb +28 -0
  142. data/lib/chemicalml/cml/base/scalar.rb +1 -1
  143. data/lib/chemicalml/cml/base/spectator.rb +28 -0
  144. data/lib/chemicalml/cml/base/spectator_list.rb +31 -0
  145. data/lib/chemicalml/cml/base/spectrum.rb +41 -0
  146. data/lib/chemicalml/cml/base/spectrum_data.rb +33 -0
  147. data/lib/chemicalml/cml/base/spectrum_list.rb +31 -0
  148. data/lib/chemicalml/cml/base/sphere3.rb +30 -0
  149. data/lib/chemicalml/cml/base/stmml.rb +28 -0
  150. data/lib/chemicalml/cml/base/substance.rb +1 -1
  151. data/lib/chemicalml/cml/base/substance_list.rb +31 -0
  152. data/lib/chemicalml/cml/base/symmetry.rb +32 -0
  153. data/lib/chemicalml/cml/base/system.rb +33 -0
  154. data/lib/chemicalml/cml/base/table.rb +33 -0
  155. data/lib/chemicalml/cml/base/table_cell.rb +30 -0
  156. data/lib/chemicalml/cml/base/table_content.rb +33 -0
  157. data/lib/chemicalml/cml/base/table_header.rb +31 -0
  158. data/lib/chemicalml/cml/base/table_header_cell.rb +30 -0
  159. data/lib/chemicalml/cml/base/table_row.rb +31 -0
  160. data/lib/chemicalml/cml/base/table_row_list.rb +31 -0
  161. data/lib/chemicalml/cml/base/torsion.rb +32 -0
  162. data/lib/chemicalml/cml/base/transform3.rb +30 -0
  163. data/lib/chemicalml/cml/base/transition_state.rb +28 -0
  164. data/lib/chemicalml/cml/base/unit.rb +1 -1
  165. data/lib/chemicalml/cml/base/unit_list.rb +1 -1
  166. data/lib/chemicalml/cml/base/unit_type.rb +1 -1
  167. data/lib/chemicalml/cml/base/unit_type_list.rb +1 -1
  168. data/lib/chemicalml/cml/base/vector3.rb +30 -0
  169. data/lib/chemicalml/cml/base/xaxis.rb +32 -0
  170. data/lib/chemicalml/cml/base/yaxis.rb +32 -0
  171. data/lib/chemicalml/cml/base/z_matrix.rb +30 -0
  172. data/lib/chemicalml/cml/base.rb +85 -0
  173. data/lib/chemicalml/cml/child_mappings.rb +168 -0
  174. data/lib/chemicalml/cml/elements.rb +130 -42
  175. data/lib/chemicalml/cml/role/abundance.rb +12 -0
  176. data/lib/chemicalml/cml/role/action.rb +12 -0
  177. data/lib/chemicalml/cml/role/action_list.rb +12 -0
  178. data/lib/chemicalml/cml/role/amount.rb +12 -0
  179. data/lib/chemicalml/cml/role/angle.rb +12 -0
  180. data/lib/chemicalml/cml/role/any_cml.rb +12 -0
  181. data/lib/chemicalml/cml/role/array_list.rb +12 -0
  182. data/lib/chemicalml/cml/role/atom_set.rb +12 -0
  183. data/lib/chemicalml/cml/role/atom_type.rb +12 -0
  184. data/lib/chemicalml/cml/role/atom_type_list.rb +12 -0
  185. data/lib/chemicalml/cml/role/atomic_basis_function.rb +12 -0
  186. data/lib/chemicalml/cml/role/band.rb +12 -0
  187. data/lib/chemicalml/cml/role/band_list.rb +12 -0
  188. data/lib/chemicalml/cml/role/basis_set.rb +12 -0
  189. data/lib/chemicalml/cml/role/bond_set.rb +12 -0
  190. data/lib/chemicalml/cml/role/bond_type.rb +12 -0
  191. data/lib/chemicalml/cml/role/bond_type_list.rb +12 -0
  192. data/lib/chemicalml/cml/role/cell_parameter.rb +12 -0
  193. data/lib/chemicalml/cml/role/condition_list.rb +12 -0
  194. data/lib/chemicalml/cml/role/crystal.rb +12 -0
  195. data/lib/chemicalml/cml/role/definition.rb +12 -0
  196. data/lib/chemicalml/cml/role/description.rb +12 -0
  197. data/lib/chemicalml/cml/role/dimension.rb +12 -0
  198. data/lib/chemicalml/cml/role/documentation.rb +12 -0
  199. data/lib/chemicalml/cml/role/eigen.rb +12 -0
  200. data/lib/chemicalml/cml/role/electron.rb +12 -0
  201. data/lib/chemicalml/cml/role/fragment.rb +12 -0
  202. data/lib/chemicalml/cml/role/fragment_list.rb +12 -0
  203. data/lib/chemicalml/cml/role/gradient.rb +12 -0
  204. data/lib/chemicalml/cml/role/isotope.rb +12 -0
  205. data/lib/chemicalml/cml/role/isotope_list.rb +12 -0
  206. data/lib/chemicalml/cml/role/join.rb +12 -0
  207. data/lib/chemicalml/cml/role/kpoint.rb +12 -0
  208. data/lib/chemicalml/cml/role/kpoint_list.rb +12 -0
  209. data/lib/chemicalml/cml/role/lattice.rb +12 -0
  210. data/lib/chemicalml/cml/role/lattice_vector.rb +12 -0
  211. data/lib/chemicalml/cml/role/length.rb +12 -0
  212. data/lib/chemicalml/cml/role/line3.rb +12 -0
  213. data/lib/chemicalml/cml/role/link.rb +12 -0
  214. data/lib/chemicalml/cml/role/map.rb +12 -0
  215. data/lib/chemicalml/cml/role/mechanism.rb +12 -0
  216. data/lib/chemicalml/cml/role/mechanism_component.rb +12 -0
  217. data/lib/chemicalml/cml/role/molecule_list.rb +12 -0
  218. data/lib/chemicalml/cml/role/object.rb +12 -0
  219. data/lib/chemicalml/cml/role/observation.rb +12 -0
  220. data/lib/chemicalml/cml/role/particle.rb +12 -0
  221. data/lib/chemicalml/cml/role/peak.rb +12 -0
  222. data/lib/chemicalml/cml/role/peak_group.rb +12 -0
  223. data/lib/chemicalml/cml/role/peak_list.rb +12 -0
  224. data/lib/chemicalml/cml/role/peak_structure.rb +12 -0
  225. data/lib/chemicalml/cml/role/plane3.rb +12 -0
  226. data/lib/chemicalml/cml/role/point3.rb +12 -0
  227. data/lib/chemicalml/cml/role/potential.rb +12 -0
  228. data/lib/chemicalml/cml/role/potential_form.rb +12 -0
  229. data/lib/chemicalml/cml/role/potential_list.rb +12 -0
  230. data/lib/chemicalml/cml/role/reaction_scheme.rb +12 -0
  231. data/lib/chemicalml/cml/role/reaction_step.rb +12 -0
  232. data/lib/chemicalml/cml/role/reaction_step_list.rb +12 -0
  233. data/lib/chemicalml/cml/role/reactive_centre.rb +12 -0
  234. data/lib/chemicalml/cml/role/region.rb +12 -0
  235. data/lib/chemicalml/cml/role/sample.rb +12 -0
  236. data/lib/chemicalml/cml/role/spectator.rb +12 -0
  237. data/lib/chemicalml/cml/role/spectator_list.rb +12 -0
  238. data/lib/chemicalml/cml/role/spectrum.rb +12 -0
  239. data/lib/chemicalml/cml/role/spectrum_data.rb +12 -0
  240. data/lib/chemicalml/cml/role/spectrum_list.rb +12 -0
  241. data/lib/chemicalml/cml/role/sphere3.rb +12 -0
  242. data/lib/chemicalml/cml/role/stmml.rb +12 -0
  243. data/lib/chemicalml/cml/role/substance_list.rb +12 -0
  244. data/lib/chemicalml/cml/role/symmetry.rb +12 -0
  245. data/lib/chemicalml/cml/role/system.rb +12 -0
  246. data/lib/chemicalml/cml/role/table.rb +12 -0
  247. data/lib/chemicalml/cml/role/table_cell.rb +12 -0
  248. data/lib/chemicalml/cml/role/table_content.rb +12 -0
  249. data/lib/chemicalml/cml/role/table_header.rb +12 -0
  250. data/lib/chemicalml/cml/role/table_header_cell.rb +12 -0
  251. data/lib/chemicalml/cml/role/table_row.rb +12 -0
  252. data/lib/chemicalml/cml/role/table_row_list.rb +12 -0
  253. data/lib/chemicalml/cml/role/torsion.rb +12 -0
  254. data/lib/chemicalml/cml/role/transform3.rb +12 -0
  255. data/lib/chemicalml/cml/role/transition_state.rb +12 -0
  256. data/lib/chemicalml/cml/role/vector3.rb +12 -0
  257. data/lib/chemicalml/cml/role/xaxis.rb +12 -0
  258. data/lib/chemicalml/cml/role/yaxis.rb +12 -0
  259. data/lib/chemicalml/cml/role/z_matrix.rb +12 -0
  260. data/lib/chemicalml/cml/role.rb +86 -1
  261. data/lib/chemicalml/cml/schema24/abundance.rb +13 -0
  262. data/lib/chemicalml/cml/schema24/action.rb +13 -0
  263. data/lib/chemicalml/cml/schema24/action_list.rb +13 -0
  264. data/lib/chemicalml/cml/schema24/amount.rb +13 -0
  265. data/lib/chemicalml/cml/schema24/angle.rb +13 -0
  266. data/lib/chemicalml/cml/schema24/any_cml.rb +13 -0
  267. data/lib/chemicalml/cml/schema24/array.rb +15 -0
  268. data/lib/chemicalml/cml/schema24/array_list.rb +13 -0
  269. data/lib/chemicalml/cml/schema24/atom.rb +15 -0
  270. data/lib/chemicalml/cml/schema24/atom_array.rb +15 -0
  271. data/lib/chemicalml/cml/schema24/atom_parity.rb +15 -0
  272. data/lib/chemicalml/cml/schema24/atom_set.rb +13 -0
  273. data/lib/chemicalml/cml/schema24/atom_type.rb +13 -0
  274. data/lib/chemicalml/cml/schema24/atom_type_list.rb +13 -0
  275. data/lib/chemicalml/cml/schema24/atomic_basis_function.rb +13 -0
  276. data/lib/chemicalml/cml/schema24/band.rb +13 -0
  277. data/lib/chemicalml/cml/schema24/band_list.rb +13 -0
  278. data/lib/chemicalml/cml/schema24/basis_set.rb +13 -0
  279. data/lib/chemicalml/cml/schema24/bond.rb +15 -0
  280. data/lib/chemicalml/cml/schema24/bond_array.rb +15 -0
  281. data/lib/chemicalml/cml/schema24/bond_set.rb +13 -0
  282. data/lib/chemicalml/cml/schema24/bond_stereo.rb +15 -0
  283. data/lib/chemicalml/cml/schema24/bond_type.rb +13 -0
  284. data/lib/chemicalml/cml/schema24/bond_type_list.rb +13 -0
  285. data/lib/chemicalml/cml/schema24/cell_parameter.rb +13 -0
  286. data/lib/chemicalml/cml/schema24/condition_list.rb +13 -0
  287. data/lib/chemicalml/cml/schema24/context.rb +18 -0
  288. data/lib/chemicalml/cml/schema24/crystal.rb +13 -0
  289. data/lib/chemicalml/cml/schema24/definition.rb +13 -0
  290. data/lib/chemicalml/cml/schema24/description.rb +13 -0
  291. data/lib/chemicalml/cml/schema24/dictionary.rb +15 -0
  292. data/lib/chemicalml/cml/schema24/dictionary_entry.rb +15 -0
  293. data/lib/chemicalml/cml/schema24/dimension.rb +13 -0
  294. data/lib/chemicalml/cml/schema24/document.rb +15 -0
  295. data/lib/chemicalml/cml/schema24/documentation.rb +13 -0
  296. data/lib/chemicalml/cml/schema24/eigen.rb +13 -0
  297. data/lib/chemicalml/cml/schema24/electron.rb +13 -0
  298. data/lib/chemicalml/cml/schema24/formula.rb +15 -0
  299. data/lib/chemicalml/cml/schema24/fragment.rb +13 -0
  300. data/lib/chemicalml/cml/schema24/fragment_list.rb +13 -0
  301. data/lib/chemicalml/cml/schema24/gradient.rb +13 -0
  302. data/lib/chemicalml/cml/schema24/identifier.rb +15 -0
  303. data/lib/chemicalml/cml/schema24/isotope.rb +13 -0
  304. data/lib/chemicalml/cml/schema24/isotope_list.rb +13 -0
  305. data/lib/chemicalml/cml/schema24/join.rb +13 -0
  306. data/lib/chemicalml/cml/schema24/kpoint.rb +13 -0
  307. data/lib/chemicalml/cml/schema24/kpoint_list.rb +13 -0
  308. data/lib/chemicalml/cml/schema24/label.rb +15 -0
  309. data/lib/chemicalml/cml/schema24/lattice.rb +13 -0
  310. data/lib/chemicalml/cml/schema24/lattice_vector.rb +13 -0
  311. data/lib/chemicalml/cml/schema24/length.rb +13 -0
  312. data/lib/chemicalml/cml/schema24/line3.rb +13 -0
  313. data/lib/chemicalml/cml/schema24/link.rb +13 -0
  314. data/lib/chemicalml/cml/schema24/list.rb +15 -0
  315. data/lib/chemicalml/cml/schema24/map.rb +13 -0
  316. data/lib/chemicalml/cml/schema24/matrix.rb +15 -0
  317. data/lib/chemicalml/cml/schema24/mechanism.rb +13 -0
  318. data/lib/chemicalml/cml/schema24/mechanism_component.rb +13 -0
  319. data/lib/chemicalml/cml/schema24/metadata.rb +15 -0
  320. data/lib/chemicalml/cml/schema24/metadata_list.rb +15 -0
  321. data/lib/chemicalml/cml/schema24/molecule.rb +15 -0
  322. data/lib/chemicalml/cml/schema24/molecule_list.rb +13 -0
  323. data/lib/chemicalml/cml/schema24/name.rb +15 -0
  324. data/lib/chemicalml/cml/schema24/object.rb +13 -0
  325. data/lib/chemicalml/cml/schema24/observation.rb +13 -0
  326. data/lib/chemicalml/cml/schema24/parameter.rb +15 -0
  327. data/lib/chemicalml/cml/schema24/parameter_list.rb +15 -0
  328. data/lib/chemicalml/cml/schema24/particle.rb +13 -0
  329. data/lib/chemicalml/cml/schema24/peak.rb +13 -0
  330. data/lib/chemicalml/cml/schema24/peak_group.rb +13 -0
  331. data/lib/chemicalml/cml/schema24/peak_list.rb +13 -0
  332. data/lib/chemicalml/cml/schema24/peak_structure.rb +13 -0
  333. data/lib/chemicalml/cml/schema24/plane3.rb +13 -0
  334. data/lib/chemicalml/cml/schema24/point3.rb +13 -0
  335. data/lib/chemicalml/cml/schema24/potential.rb +13 -0
  336. data/lib/chemicalml/cml/schema24/potential_form.rb +13 -0
  337. data/lib/chemicalml/cml/schema24/potential_list.rb +13 -0
  338. data/lib/chemicalml/cml/schema24/product.rb +15 -0
  339. data/lib/chemicalml/cml/schema24/product_list.rb +15 -0
  340. data/lib/chemicalml/cml/schema24/property.rb +15 -0
  341. data/lib/chemicalml/cml/schema24/property_list.rb +15 -0
  342. data/lib/chemicalml/cml/schema24/reactant.rb +15 -0
  343. data/lib/chemicalml/cml/schema24/reactant_list.rb +15 -0
  344. data/lib/chemicalml/cml/schema24/reaction.rb +15 -0
  345. data/lib/chemicalml/cml/schema24/reaction_list.rb +15 -0
  346. data/lib/chemicalml/cml/schema24/reaction_scheme.rb +13 -0
  347. data/lib/chemicalml/cml/schema24/reaction_step.rb +13 -0
  348. data/lib/chemicalml/cml/schema24/reaction_step_list.rb +13 -0
  349. data/lib/chemicalml/cml/schema24/reactive_centre.rb +13 -0
  350. data/lib/chemicalml/cml/schema24/region.rb +13 -0
  351. data/lib/chemicalml/cml/schema24/sample.rb +13 -0
  352. data/lib/chemicalml/cml/schema24/scalar.rb +15 -0
  353. data/lib/chemicalml/cml/schema24/spectator.rb +13 -0
  354. data/lib/chemicalml/cml/schema24/spectator_list.rb +13 -0
  355. data/lib/chemicalml/cml/schema24/spectrum.rb +13 -0
  356. data/lib/chemicalml/cml/schema24/spectrum_data.rb +13 -0
  357. data/lib/chemicalml/cml/schema24/spectrum_list.rb +13 -0
  358. data/lib/chemicalml/cml/schema24/sphere3.rb +13 -0
  359. data/lib/chemicalml/cml/schema24/stmml.rb +13 -0
  360. data/lib/chemicalml/cml/schema24/substance.rb +15 -0
  361. data/lib/chemicalml/cml/schema24/substance_list.rb +13 -0
  362. data/lib/chemicalml/cml/schema24/symmetry.rb +13 -0
  363. data/lib/chemicalml/cml/schema24/system.rb +13 -0
  364. data/lib/chemicalml/cml/schema24/table.rb +13 -0
  365. data/lib/chemicalml/cml/schema24/table_cell.rb +13 -0
  366. data/lib/chemicalml/cml/schema24/table_content.rb +13 -0
  367. data/lib/chemicalml/cml/schema24/table_header.rb +13 -0
  368. data/lib/chemicalml/cml/schema24/table_header_cell.rb +13 -0
  369. data/lib/chemicalml/cml/schema24/table_row.rb +13 -0
  370. data/lib/chemicalml/cml/schema24/table_row_list.rb +13 -0
  371. data/lib/chemicalml/cml/schema24/torsion.rb +13 -0
  372. data/lib/chemicalml/cml/schema24/transform3.rb +13 -0
  373. data/lib/chemicalml/cml/schema24/transition_state.rb +13 -0
  374. data/lib/chemicalml/cml/schema24/unit.rb +15 -0
  375. data/lib/chemicalml/cml/schema24/unit_list.rb +15 -0
  376. data/lib/chemicalml/cml/schema24/unit_type.rb +15 -0
  377. data/lib/chemicalml/cml/schema24/unit_type_list.rb +15 -0
  378. data/lib/chemicalml/cml/schema24/vector3.rb +13 -0
  379. data/lib/chemicalml/cml/schema24/xaxis.rb +13 -0
  380. data/lib/chemicalml/cml/schema24/yaxis.rb +13 -0
  381. data/lib/chemicalml/cml/schema24/z_matrix.rb +13 -0
  382. data/lib/chemicalml/cml/schema24.rb +131 -19
  383. data/lib/chemicalml/cml/schema3/abundance.rb +13 -0
  384. data/lib/chemicalml/cml/schema3/action.rb +13 -0
  385. data/lib/chemicalml/cml/schema3/action_list.rb +13 -0
  386. data/lib/chemicalml/cml/schema3/amount.rb +13 -0
  387. data/lib/chemicalml/cml/schema3/angle.rb +13 -0
  388. data/lib/chemicalml/cml/schema3/any_cml.rb +13 -0
  389. data/lib/chemicalml/cml/schema3/array.rb +15 -0
  390. data/lib/chemicalml/cml/schema3/array_list.rb +13 -0
  391. data/lib/chemicalml/cml/schema3/atom.rb +15 -0
  392. data/lib/chemicalml/cml/schema3/atom_array.rb +15 -0
  393. data/lib/chemicalml/cml/schema3/atom_parity.rb +15 -0
  394. data/lib/chemicalml/cml/schema3/atom_set.rb +13 -0
  395. data/lib/chemicalml/cml/schema3/atom_type.rb +13 -0
  396. data/lib/chemicalml/cml/schema3/atom_type_list.rb +13 -0
  397. data/lib/chemicalml/cml/schema3/atomic_basis_function.rb +13 -0
  398. data/lib/chemicalml/cml/schema3/band.rb +13 -0
  399. data/lib/chemicalml/cml/schema3/band_list.rb +13 -0
  400. data/lib/chemicalml/cml/schema3/basis_set.rb +13 -0
  401. data/lib/chemicalml/cml/schema3/bond.rb +15 -0
  402. data/lib/chemicalml/cml/schema3/bond_array.rb +15 -0
  403. data/lib/chemicalml/cml/schema3/bond_set.rb +13 -0
  404. data/lib/chemicalml/cml/schema3/bond_stereo.rb +15 -0
  405. data/lib/chemicalml/cml/schema3/bond_type.rb +13 -0
  406. data/lib/chemicalml/cml/schema3/bond_type_list.rb +13 -0
  407. data/lib/chemicalml/cml/schema3/cell_parameter.rb +13 -0
  408. data/lib/chemicalml/cml/schema3/cml_module.rb +15 -0
  409. data/lib/chemicalml/cml/schema3/condition_list.rb +13 -0
  410. data/lib/chemicalml/cml/schema3/context.rb +18 -0
  411. data/lib/chemicalml/cml/schema3/crystal.rb +13 -0
  412. data/lib/chemicalml/cml/schema3/definition.rb +13 -0
  413. data/lib/chemicalml/cml/schema3/description.rb +13 -0
  414. data/lib/chemicalml/cml/schema3/dictionary.rb +15 -0
  415. data/lib/chemicalml/cml/schema3/dictionary_entry.rb +15 -0
  416. data/lib/chemicalml/cml/schema3/dimension.rb +13 -0
  417. data/lib/chemicalml/cml/schema3/document.rb +15 -0
  418. data/lib/chemicalml/cml/schema3/documentation.rb +13 -0
  419. data/lib/chemicalml/cml/schema3/eigen.rb +13 -0
  420. data/lib/chemicalml/cml/schema3/electron.rb +13 -0
  421. data/lib/chemicalml/cml/schema3/formula.rb +15 -0
  422. data/lib/chemicalml/cml/schema3/fragment.rb +13 -0
  423. data/lib/chemicalml/cml/schema3/fragment_list.rb +13 -0
  424. data/lib/chemicalml/cml/schema3/gradient.rb +13 -0
  425. data/lib/chemicalml/cml/schema3/identifier.rb +15 -0
  426. data/lib/chemicalml/cml/schema3/isotope.rb +13 -0
  427. data/lib/chemicalml/cml/schema3/isotope_list.rb +13 -0
  428. data/lib/chemicalml/cml/schema3/join.rb +13 -0
  429. data/lib/chemicalml/cml/schema3/kpoint.rb +13 -0
  430. data/lib/chemicalml/cml/schema3/kpoint_list.rb +13 -0
  431. data/lib/chemicalml/cml/schema3/label.rb +15 -0
  432. data/lib/chemicalml/cml/schema3/lattice.rb +13 -0
  433. data/lib/chemicalml/cml/schema3/lattice_vector.rb +13 -0
  434. data/lib/chemicalml/cml/schema3/length.rb +13 -0
  435. data/lib/chemicalml/cml/schema3/line3.rb +13 -0
  436. data/lib/chemicalml/cml/schema3/link.rb +13 -0
  437. data/lib/chemicalml/cml/schema3/list.rb +15 -0
  438. data/lib/chemicalml/cml/schema3/map.rb +13 -0
  439. data/lib/chemicalml/cml/schema3/matrix.rb +15 -0
  440. data/lib/chemicalml/cml/schema3/mechanism.rb +13 -0
  441. data/lib/chemicalml/cml/schema3/mechanism_component.rb +13 -0
  442. data/lib/chemicalml/cml/schema3/metadata.rb +15 -0
  443. data/lib/chemicalml/cml/schema3/metadata_list.rb +15 -0
  444. data/lib/chemicalml/cml/schema3/molecule.rb +15 -0
  445. data/lib/chemicalml/cml/schema3/molecule_list.rb +13 -0
  446. data/lib/chemicalml/cml/schema3/name.rb +15 -0
  447. data/lib/chemicalml/cml/schema3/object.rb +13 -0
  448. data/lib/chemicalml/cml/schema3/observation.rb +13 -0
  449. data/lib/chemicalml/cml/schema3/parameter.rb +15 -0
  450. data/lib/chemicalml/cml/schema3/parameter_list.rb +15 -0
  451. data/lib/chemicalml/cml/schema3/particle.rb +13 -0
  452. data/lib/chemicalml/cml/schema3/peak.rb +13 -0
  453. data/lib/chemicalml/cml/schema3/peak_group.rb +13 -0
  454. data/lib/chemicalml/cml/schema3/peak_list.rb +13 -0
  455. data/lib/chemicalml/cml/schema3/peak_structure.rb +13 -0
  456. data/lib/chemicalml/cml/schema3/plane3.rb +13 -0
  457. data/lib/chemicalml/cml/schema3/point3.rb +13 -0
  458. data/lib/chemicalml/cml/schema3/potential.rb +13 -0
  459. data/lib/chemicalml/cml/schema3/potential_form.rb +13 -0
  460. data/lib/chemicalml/cml/schema3/potential_list.rb +13 -0
  461. data/lib/chemicalml/cml/schema3/product.rb +15 -0
  462. data/lib/chemicalml/cml/schema3/product_list.rb +15 -0
  463. data/lib/chemicalml/cml/schema3/property.rb +15 -0
  464. data/lib/chemicalml/cml/schema3/property_list.rb +15 -0
  465. data/lib/chemicalml/cml/schema3/reactant.rb +15 -0
  466. data/lib/chemicalml/cml/schema3/reactant_list.rb +15 -0
  467. data/lib/chemicalml/cml/schema3/reaction.rb +15 -0
  468. data/lib/chemicalml/cml/schema3/reaction_list.rb +15 -0
  469. data/lib/chemicalml/cml/schema3/reaction_scheme.rb +13 -0
  470. data/lib/chemicalml/cml/schema3/reaction_step.rb +13 -0
  471. data/lib/chemicalml/cml/schema3/reaction_step_list.rb +13 -0
  472. data/lib/chemicalml/cml/schema3/reactive_centre.rb +13 -0
  473. data/lib/chemicalml/cml/schema3/region.rb +13 -0
  474. data/lib/chemicalml/cml/schema3/sample.rb +13 -0
  475. data/lib/chemicalml/cml/schema3/scalar.rb +15 -0
  476. data/lib/chemicalml/cml/schema3/spectator.rb +13 -0
  477. data/lib/chemicalml/cml/schema3/spectator_list.rb +13 -0
  478. data/lib/chemicalml/cml/schema3/spectrum.rb +13 -0
  479. data/lib/chemicalml/cml/schema3/spectrum_data.rb +13 -0
  480. data/lib/chemicalml/cml/schema3/spectrum_list.rb +13 -0
  481. data/lib/chemicalml/cml/schema3/sphere3.rb +13 -0
  482. data/lib/chemicalml/cml/schema3/stmml.rb +13 -0
  483. data/lib/chemicalml/cml/schema3/substance.rb +15 -0
  484. data/lib/chemicalml/cml/schema3/substance_list.rb +13 -0
  485. data/lib/chemicalml/cml/schema3/symmetry.rb +13 -0
  486. data/lib/chemicalml/cml/schema3/system.rb +13 -0
  487. data/lib/chemicalml/cml/schema3/table.rb +13 -0
  488. data/lib/chemicalml/cml/schema3/table_cell.rb +13 -0
  489. data/lib/chemicalml/cml/schema3/table_content.rb +13 -0
  490. data/lib/chemicalml/cml/schema3/table_header.rb +13 -0
  491. data/lib/chemicalml/cml/schema3/table_header_cell.rb +13 -0
  492. data/lib/chemicalml/cml/schema3/table_row.rb +13 -0
  493. data/lib/chemicalml/cml/schema3/table_row_list.rb +13 -0
  494. data/lib/chemicalml/cml/schema3/torsion.rb +13 -0
  495. data/lib/chemicalml/cml/schema3/transform3.rb +13 -0
  496. data/lib/chemicalml/cml/schema3/transition_state.rb +13 -0
  497. data/lib/chemicalml/cml/schema3/unit.rb +15 -0
  498. data/lib/chemicalml/cml/schema3/unit_list.rb +15 -0
  499. data/lib/chemicalml/cml/schema3/unit_type.rb +15 -0
  500. data/lib/chemicalml/cml/schema3/unit_type_list.rb +15 -0
  501. data/lib/chemicalml/cml/schema3/vector3.rb +13 -0
  502. data/lib/chemicalml/cml/schema3/xaxis.rb +13 -0
  503. data/lib/chemicalml/cml/schema3/yaxis.rb +13 -0
  504. data/lib/chemicalml/cml/schema3/z_matrix.rb +13 -0
  505. data/lib/chemicalml/cml/schema3.rb +132 -17
  506. data/lib/chemicalml/cml/translator/value_translations.rb +40 -35
  507. data/lib/chemicalml/cml/translator.rb +319 -68
  508. data/lib/chemicalml/cml/wire_class_registry.rb +42 -0
  509. data/lib/chemicalml/cml.rb +138 -44
  510. data/lib/chemicalml/convention/molecular/constraints/atom_coordinates_must_be_paired.rb +32 -0
  511. data/lib/chemicalml/convention/molecular/constraints/atom_id_must_match_pattern.rb +26 -0
  512. data/lib/chemicalml/convention/molecular/constraints/atom_must_have_element_type.rb +20 -0
  513. data/lib/chemicalml/convention/molecular/constraints/atom_must_have_id.rb +20 -0
  514. data/lib/chemicalml/convention/molecular/constraints/bond_must_have_atom_refs2.rb +20 -0
  515. data/lib/chemicalml/convention/molecular/constraints/bond_must_have_order.rb +20 -0
  516. data/lib/chemicalml/convention/molecular/constraints/bond_order_should_not_be_numeric.rb +27 -0
  517. data/lib/chemicalml/convention/molecular/constraints/molecule_must_have_id.rb +20 -0
  518. data/lib/chemicalml/convention/molecular/constraints/property_must_have_dict_ref.rb +20 -0
  519. data/lib/chemicalml/convention/molecular/constraints/scalar_must_have_data_type.rb +20 -0
  520. data/lib/chemicalml/convention/molecular/constraints.rb +20 -3
  521. data/lib/chemicalml/convention/molecular.rb +10 -0
  522. data/lib/chemicalml/model/atom.rb +28 -4
  523. data/lib/chemicalml/model/atom_parity.rb +21 -0
  524. data/lib/chemicalml/model/bond.rb +9 -3
  525. data/lib/chemicalml/model/bond_stereo.rb +29 -0
  526. data/lib/chemicalml/model/molecule.rb +13 -6
  527. data/lib/chemicalml/model.rb +2 -0
  528. data/lib/chemicalml/version.rb +1 -1
  529. data/lib/chemicalml/versioned_parser.rb +53 -12
  530. data/lib/chemicalml.rb +3 -1
  531. metadata +476 -40
  532. data/lib/chemicalml/cml/array.rb +0 -10
  533. data/lib/chemicalml/cml/atom.rb +0 -10
  534. data/lib/chemicalml/cml/atom_array.rb +0 -10
  535. data/lib/chemicalml/cml/atom_parity.rb +0 -10
  536. data/lib/chemicalml/cml/bond.rb +0 -10
  537. data/lib/chemicalml/cml/bond_array.rb +0 -10
  538. data/lib/chemicalml/cml/bond_stereo.rb +0 -10
  539. data/lib/chemicalml/cml/cml_module.rb +0 -10
  540. data/lib/chemicalml/cml/dictionary.rb +0 -10
  541. data/lib/chemicalml/cml/dictionary_entry.rb +0 -10
  542. data/lib/chemicalml/cml/document.rb +0 -10
  543. data/lib/chemicalml/cml/formula.rb +0 -10
  544. data/lib/chemicalml/cml/identifier.rb +0 -10
  545. data/lib/chemicalml/cml/label.rb +0 -10
  546. data/lib/chemicalml/cml/list.rb +0 -10
  547. data/lib/chemicalml/cml/matrix.rb +0 -10
  548. data/lib/chemicalml/cml/metadata.rb +0 -10
  549. data/lib/chemicalml/cml/metadata_list.rb +0 -10
  550. data/lib/chemicalml/cml/molecule.rb +0 -10
  551. data/lib/chemicalml/cml/name.rb +0 -10
  552. data/lib/chemicalml/cml/parameter.rb +0 -10
  553. data/lib/chemicalml/cml/parameter_list.rb +0 -10
  554. data/lib/chemicalml/cml/product.rb +0 -10
  555. data/lib/chemicalml/cml/product_list.rb +0 -10
  556. data/lib/chemicalml/cml/property.rb +0 -10
  557. data/lib/chemicalml/cml/property_list.rb +0 -10
  558. data/lib/chemicalml/cml/reactant.rb +0 -10
  559. data/lib/chemicalml/cml/reactant_list.rb +0 -10
  560. data/lib/chemicalml/cml/reaction.rb +0 -10
  561. data/lib/chemicalml/cml/reaction_list.rb +0 -10
  562. data/lib/chemicalml/cml/scalar.rb +0 -10
  563. data/lib/chemicalml/cml/substance.rb +0 -10
  564. data/lib/chemicalml/cml/unit.rb +0 -10
  565. data/lib/chemicalml/cml/unit_list.rb +0 -10
  566. data/lib/chemicalml/cml/unit_type.rb +0 -10
  567. data/lib/chemicalml/cml/unit_type_list.rb +0 -10
  568. data/lib/chemicalml/cml/wire_class_macro.rb +0 -45
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Electron < Lutaml::Model::Serializable
7
+ include Base::Electron
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <formula> wire class. See Chemicalml::Cml::Base::Formula
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class Formula < Lutaml::Model::Serializable
9
+ include Base::Formula
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Fragment < Lutaml::Model::Serializable
7
+ include Base::Fragment
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class FragmentList < Lutaml::Model::Serializable
7
+ include Base::FragmentList
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Gradient < Lutaml::Model::Serializable
7
+ include Base::Gradient
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <identifier> wire class. See Chemicalml::Cml::Base::Identifier
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class Identifier < Lutaml::Model::Serializable
9
+ include Base::Identifier
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Isotope < Lutaml::Model::Serializable
7
+ include Base::Isotope
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class IsotopeList < Lutaml::Model::Serializable
7
+ include Base::IsotopeList
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Join < Lutaml::Model::Serializable
7
+ include Base::Join
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Kpoint < Lutaml::Model::Serializable
7
+ include Base::Kpoint
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class KpointList < Lutaml::Model::Serializable
7
+ include Base::KpointList
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <label> wire class. See Chemicalml::Cml::Base::Label
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class Label < Lutaml::Model::Serializable
9
+ include Base::Label
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Lattice < Lutaml::Model::Serializable
7
+ include Base::Lattice
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class LatticeVector < Lutaml::Model::Serializable
7
+ include Base::LatticeVector
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Length < Lutaml::Model::Serializable
7
+ include Base::Length
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Line3 < Lutaml::Model::Serializable
7
+ include Base::Line3
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Link < Lutaml::Model::Serializable
7
+ include Base::Link
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <list> wire class. See Chemicalml::Cml::Base::List
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class List < Lutaml::Model::Serializable
9
+ include Base::List
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Map < Lutaml::Model::Serializable
7
+ include Base::Map
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <matrix> wire class. See Chemicalml::Cml::Base::Matrix
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class Matrix < Lutaml::Model::Serializable
9
+ include Base::Matrix
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Mechanism < Lutaml::Model::Serializable
7
+ include Base::Mechanism
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class MechanismComponent < Lutaml::Model::Serializable
7
+ include Base::MechanismComponent
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <metadata> wire class. See Chemicalml::Cml::Base::Metadata
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class Metadata < Lutaml::Model::Serializable
9
+ include Base::Metadata
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <metadatalist> wire class. See Chemicalml::Cml::Base::MetadataList
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class MetadataList < Lutaml::Model::Serializable
9
+ include Base::MetadataList
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <molecule> wire class. See Chemicalml::Cml::Base::Molecule
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class Molecule < Lutaml::Model::Serializable
9
+ include Base::Molecule
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class MoleculeList < Lutaml::Model::Serializable
7
+ include Base::MoleculeList
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <name> wire class. See Chemicalml::Cml::Base::Name
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class Name < Lutaml::Model::Serializable
9
+ include Base::Name
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Object < Lutaml::Model::Serializable
7
+ include Base::Object
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Observation < Lutaml::Model::Serializable
7
+ include Base::Observation
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <parameter> wire class. See Chemicalml::Cml::Base::Parameter
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class Parameter < Lutaml::Model::Serializable
9
+ include Base::Parameter
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <parameterlist> wire class. See Chemicalml::Cml::Base::ParameterList
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class ParameterList < Lutaml::Model::Serializable
9
+ include Base::ParameterList
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Particle < Lutaml::Model::Serializable
7
+ include Base::Particle
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Peak < Lutaml::Model::Serializable
7
+ include Base::Peak
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class PeakGroup < Lutaml::Model::Serializable
7
+ include Base::PeakGroup
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class PeakList < Lutaml::Model::Serializable
7
+ include Base::PeakList
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class PeakStructure < Lutaml::Model::Serializable
7
+ include Base::PeakStructure
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Plane3 < Lutaml::Model::Serializable
7
+ include Base::Plane3
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Point3 < Lutaml::Model::Serializable
7
+ include Base::Point3
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class Potential < Lutaml::Model::Serializable
7
+ include Base::Potential
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class PotentialForm < Lutaml::Model::Serializable
7
+ include Base::PotentialForm
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,13 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ class PotentialList < Lutaml::Model::Serializable
7
+ include Base::PotentialList
8
+ include Visitable
9
+ extend Context
10
+ end
11
+ end
12
+ end
13
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <product> wire class. See Chemicalml::Cml::Base::Product
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class Product < Lutaml::Model::Serializable
9
+ include Base::Product
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <productlist> wire class. See Chemicalml::Cml::Base::ProductList
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class ProductList < Lutaml::Model::Serializable
9
+ include Base::ProductList
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end
@@ -0,0 +1,15 @@
1
+ # frozen_string_literal: true
2
+
3
+ module Chemicalml
4
+ module Cml
5
+ module Schema24
6
+ # CML <property> wire class. See Chemicalml::Cml::Base::Property
7
+ # for the shared attribute + xml-mapping declarations.
8
+ class Property < Lutaml::Model::Serializable
9
+ include Base::Property
10
+ include Visitable
11
+ extend Context
12
+ end
13
+ end
14
+ end
15
+ end