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.
- checksums.yaml +4 -4
- data/.github/workflows/docs.yml +63 -0
- data/.github/workflows/links.yml +99 -0
- data/.github/workflows/opal.yml +34 -0
- data/.github/workflows/performance.yml +25 -0
- data/.github/workflows/rake.yml +19 -0
- data/.github/workflows/release.yml +28 -0
- data/CHANGELOG.md +52 -12
- data/Gemfile +2 -1
- data/Rakefile +9 -4
- data/TODO.align/18-wire-class-registry.md +46 -0
- data/TODO.align/19-schema-aware-translator.md +33 -0
- data/TODO.align/20-missing-translator-rules.md +44 -0
- data/TODO.align/21-encapsulate-translator.md +33 -0
- data/TODO.align/22-dry-role-modules.md +32 -0
- data/TODO.align/23-final-spec-lint.md +25 -0
- data/TODO.align/24-autoload-wire-classes.md +84 -0
- data/TODO.align/25-value-container-schema-awareness.md +44 -0
- data/TODO.align/26-remove-dead-code.md +16 -0
- data/TODO.align/27-final-spec-lint.md +26 -0
- data/TODO.align/28-stereo-model.md +40 -0
- data/TODO.align/29-stereo-wire-children.md +30 -0
- data/TODO.align/30-stereo-translator.md +32 -0
- data/TODO.align/31-final-spec-lint.md +20 -0
- data/TODO.align/32-polymorphic-translator.md +43 -0
- data/TODO.align/33-polymorphic-parse.md +43 -0
- data/TODO.align/34-polymorphic-specs.md +16 -0
- data/TODO.align/35-final-spec-lint.md +10 -0
- data/TODO.align/README.round10.md +30 -0
- data/TODO.align/README.round11.md +50 -0
- data/TODO.align/README.round12.md +73 -0
- data/TODO.align/README.round13.md +59 -0
- data/TODO.align/README.round14.md +48 -0
- data/TODO.align/README.round15.md +86 -0
- data/TODO.align/README.round16.md +46 -0
- data/TODO.align/README.round3.md +27 -0
- data/TODO.align/README.round4.md +18 -0
- data/TODO.align/README.round5.md +20 -0
- data/TODO.align/README.round6.md +27 -0
- data/TODO.align/README.round7.md +43 -0
- data/TODO.align/README.round8.md +24 -0
- data/TODO.align/README.round9.md +50 -0
- data/data/dictionaries/_index.yaml +9 -1
- data/data/dictionaries/cif.yaml +155 -0
- data/data/dictionaries/cml.yaml +172 -0
- data/data/dictionaries/cml_formula.yaml +63 -0
- data/data/dictionaries/cml_name.yaml +84 -0
- data/data/dictionaries/unit_non_si.yaml +30 -0
- data/data/dictionaries/unit_type.yaml +12 -0
- data/lib/chemicalml/cml/aliases.rb +20 -0
- data/lib/chemicalml/cml/base/abundance.rb +28 -0
- data/lib/chemicalml/cml/base/action.rb +30 -0
- data/lib/chemicalml/cml/base/action_list.rb +33 -0
- data/lib/chemicalml/cml/base/amount.rb +28 -0
- data/lib/chemicalml/cml/base/angle.rb +32 -0
- data/lib/chemicalml/cml/base/any_cml.rb +28 -0
- data/lib/chemicalml/cml/base/array.rb +1 -1
- data/lib/chemicalml/cml/base/array_list.rb +28 -0
- data/lib/chemicalml/cml/base/atom.rb +19 -1
- data/lib/chemicalml/cml/base/atom_array.rb +1 -1
- data/lib/chemicalml/cml/base/atom_parity.rb +1 -1
- data/lib/chemicalml/cml/base/atom_set.rb +28 -0
- data/lib/chemicalml/cml/base/atom_type.rb +32 -0
- data/lib/chemicalml/cml/base/atom_type_list.rb +31 -0
- data/lib/chemicalml/cml/base/atomic_basis_function.rb +40 -0
- data/lib/chemicalml/cml/base/band.rb +32 -0
- data/lib/chemicalml/cml/base/band_list.rb +31 -0
- data/lib/chemicalml/cml/base/basis_set.rb +31 -0
- data/lib/chemicalml/cml/base/bond.rb +5 -1
- data/lib/chemicalml/cml/base/bond_array.rb +1 -1
- data/lib/chemicalml/cml/base/bond_set.rb +28 -0
- data/lib/chemicalml/cml/base/bond_stereo.rb +1 -1
- data/lib/chemicalml/cml/base/bond_type.rb +32 -0
- data/lib/chemicalml/cml/base/bond_type_list.rb +31 -0
- data/lib/chemicalml/cml/base/cell_parameter.rb +34 -0
- data/lib/chemicalml/cml/base/cml_module.rb +1 -1
- data/lib/chemicalml/cml/base/condition_list.rb +33 -0
- data/lib/chemicalml/cml/base/crystal.rb +35 -0
- data/lib/chemicalml/cml/base/definition.rb +30 -0
- data/lib/chemicalml/cml/base/description.rb +30 -0
- data/lib/chemicalml/cml/base/dictionary.rb +1 -1
- data/lib/chemicalml/cml/base/dictionary_entry.rb +1 -1
- data/lib/chemicalml/cml/base/dimension.rb +32 -0
- data/lib/chemicalml/cml/base/document.rb +9 -1
- data/lib/chemicalml/cml/base/documentation.rb +30 -0
- data/lib/chemicalml/cml/base/eigen.rb +34 -0
- data/lib/chemicalml/cml/base/electron.rb +36 -0
- data/lib/chemicalml/cml/base/formula.rb +1 -1
- data/lib/chemicalml/cml/base/fragment.rb +35 -0
- data/lib/chemicalml/cml/base/fragment_list.rb +31 -0
- data/lib/chemicalml/cml/base/gradient.rb +32 -0
- data/lib/chemicalml/cml/base/identifier.rb +1 -1
- data/lib/chemicalml/cml/base/isotope.rb +34 -0
- data/lib/chemicalml/cml/base/isotope_list.rb +31 -0
- data/lib/chemicalml/cml/base/join.rb +30 -0
- data/lib/chemicalml/cml/base/kpoint.rb +32 -0
- data/lib/chemicalml/cml/base/kpoint_list.rb +31 -0
- data/lib/chemicalml/cml/base/label.rb +1 -1
- data/lib/chemicalml/cml/base/lattice.rb +35 -0
- data/lib/chemicalml/cml/base/lattice_vector.rb +30 -0
- data/lib/chemicalml/cml/base/length.rb +32 -0
- data/lib/chemicalml/cml/base/line3.rb +30 -0
- data/lib/chemicalml/cml/base/link.rb +38 -0
- data/lib/chemicalml/cml/base/list.rb +1 -1
- data/lib/chemicalml/cml/base/map.rb +28 -0
- data/lib/chemicalml/cml/base/matrix.rb +1 -1
- data/lib/chemicalml/cml/base/mechanism.rb +31 -0
- data/lib/chemicalml/cml/base/mechanism_component.rb +30 -0
- data/lib/chemicalml/cml/base/metadata.rb +1 -1
- data/lib/chemicalml/cml/base/metadata_list.rb +1 -1
- data/lib/chemicalml/cml/base/molecule.rb +17 -1
- data/lib/chemicalml/cml/base/molecule_list.rb +31 -0
- data/lib/chemicalml/cml/base/name.rb +1 -1
- data/lib/chemicalml/cml/base/object.rb +30 -0
- data/lib/chemicalml/cml/base/observation.rb +28 -0
- data/lib/chemicalml/cml/base/parameter.rb +1 -1
- data/lib/chemicalml/cml/base/parameter_list.rb +1 -1
- data/lib/chemicalml/cml/base/particle.rb +30 -0
- data/lib/chemicalml/cml/base/peak.rb +40 -0
- data/lib/chemicalml/cml/base/peak_group.rb +31 -0
- data/lib/chemicalml/cml/base/peak_list.rb +33 -0
- data/lib/chemicalml/cml/base/peak_structure.rb +30 -0
- data/lib/chemicalml/cml/base/plane3.rb +30 -0
- data/lib/chemicalml/cml/base/point3.rb +30 -0
- data/lib/chemicalml/cml/base/potential.rb +30 -0
- data/lib/chemicalml/cml/base/potential_form.rb +30 -0
- data/lib/chemicalml/cml/base/potential_list.rb +31 -0
- data/lib/chemicalml/cml/base/product.rb +1 -1
- data/lib/chemicalml/cml/base/product_list.rb +1 -1
- data/lib/chemicalml/cml/base/property.rb +1 -1
- data/lib/chemicalml/cml/base/property_list.rb +1 -1
- data/lib/chemicalml/cml/base/reactant.rb +1 -1
- data/lib/chemicalml/cml/base/reactant_list.rb +1 -1
- data/lib/chemicalml/cml/base/reaction.rb +9 -1
- data/lib/chemicalml/cml/base/reaction_list.rb +1 -1
- data/lib/chemicalml/cml/base/reaction_scheme.rb +33 -0
- data/lib/chemicalml/cml/base/reaction_step.rb +35 -0
- data/lib/chemicalml/cml/base/reaction_step_list.rb +31 -0
- data/lib/chemicalml/cml/base/reactive_centre.rb +30 -0
- data/lib/chemicalml/cml/base/region.rb +28 -0
- data/lib/chemicalml/cml/base/sample.rb +28 -0
- data/lib/chemicalml/cml/base/scalar.rb +1 -1
- data/lib/chemicalml/cml/base/spectator.rb +28 -0
- data/lib/chemicalml/cml/base/spectator_list.rb +31 -0
- data/lib/chemicalml/cml/base/spectrum.rb +41 -0
- data/lib/chemicalml/cml/base/spectrum_data.rb +33 -0
- data/lib/chemicalml/cml/base/spectrum_list.rb +31 -0
- data/lib/chemicalml/cml/base/sphere3.rb +30 -0
- data/lib/chemicalml/cml/base/stmml.rb +28 -0
- data/lib/chemicalml/cml/base/substance.rb +1 -1
- data/lib/chemicalml/cml/base/substance_list.rb +31 -0
- data/lib/chemicalml/cml/base/symmetry.rb +32 -0
- data/lib/chemicalml/cml/base/system.rb +33 -0
- data/lib/chemicalml/cml/base/table.rb +33 -0
- data/lib/chemicalml/cml/base/table_cell.rb +30 -0
- data/lib/chemicalml/cml/base/table_content.rb +33 -0
- data/lib/chemicalml/cml/base/table_header.rb +31 -0
- data/lib/chemicalml/cml/base/table_header_cell.rb +30 -0
- data/lib/chemicalml/cml/base/table_row.rb +31 -0
- data/lib/chemicalml/cml/base/table_row_list.rb +31 -0
- data/lib/chemicalml/cml/base/torsion.rb +32 -0
- data/lib/chemicalml/cml/base/transform3.rb +30 -0
- data/lib/chemicalml/cml/base/transition_state.rb +28 -0
- data/lib/chemicalml/cml/base/unit.rb +1 -1
- data/lib/chemicalml/cml/base/unit_list.rb +1 -1
- data/lib/chemicalml/cml/base/unit_type.rb +1 -1
- data/lib/chemicalml/cml/base/unit_type_list.rb +1 -1
- data/lib/chemicalml/cml/base/vector3.rb +30 -0
- data/lib/chemicalml/cml/base/xaxis.rb +32 -0
- data/lib/chemicalml/cml/base/yaxis.rb +32 -0
- data/lib/chemicalml/cml/base/z_matrix.rb +30 -0
- data/lib/chemicalml/cml/base.rb +85 -0
- data/lib/chemicalml/cml/child_mappings.rb +168 -0
- data/lib/chemicalml/cml/elements.rb +130 -42
- data/lib/chemicalml/cml/role/abundance.rb +12 -0
- data/lib/chemicalml/cml/role/action.rb +12 -0
- data/lib/chemicalml/cml/role/action_list.rb +12 -0
- data/lib/chemicalml/cml/role/amount.rb +12 -0
- data/lib/chemicalml/cml/role/angle.rb +12 -0
- data/lib/chemicalml/cml/role/any_cml.rb +12 -0
- data/lib/chemicalml/cml/role/array_list.rb +12 -0
- data/lib/chemicalml/cml/role/atom_set.rb +12 -0
- data/lib/chemicalml/cml/role/atom_type.rb +12 -0
- data/lib/chemicalml/cml/role/atom_type_list.rb +12 -0
- data/lib/chemicalml/cml/role/atomic_basis_function.rb +12 -0
- data/lib/chemicalml/cml/role/band.rb +12 -0
- data/lib/chemicalml/cml/role/band_list.rb +12 -0
- data/lib/chemicalml/cml/role/basis_set.rb +12 -0
- data/lib/chemicalml/cml/role/bond_set.rb +12 -0
- data/lib/chemicalml/cml/role/bond_type.rb +12 -0
- data/lib/chemicalml/cml/role/bond_type_list.rb +12 -0
- data/lib/chemicalml/cml/role/cell_parameter.rb +12 -0
- data/lib/chemicalml/cml/role/condition_list.rb +12 -0
- data/lib/chemicalml/cml/role/crystal.rb +12 -0
- data/lib/chemicalml/cml/role/definition.rb +12 -0
- data/lib/chemicalml/cml/role/description.rb +12 -0
- data/lib/chemicalml/cml/role/dimension.rb +12 -0
- data/lib/chemicalml/cml/role/documentation.rb +12 -0
- data/lib/chemicalml/cml/role/eigen.rb +12 -0
- data/lib/chemicalml/cml/role/electron.rb +12 -0
- data/lib/chemicalml/cml/role/fragment.rb +12 -0
- data/lib/chemicalml/cml/role/fragment_list.rb +12 -0
- data/lib/chemicalml/cml/role/gradient.rb +12 -0
- data/lib/chemicalml/cml/role/isotope.rb +12 -0
- data/lib/chemicalml/cml/role/isotope_list.rb +12 -0
- data/lib/chemicalml/cml/role/join.rb +12 -0
- data/lib/chemicalml/cml/role/kpoint.rb +12 -0
- data/lib/chemicalml/cml/role/kpoint_list.rb +12 -0
- data/lib/chemicalml/cml/role/lattice.rb +12 -0
- data/lib/chemicalml/cml/role/lattice_vector.rb +12 -0
- data/lib/chemicalml/cml/role/length.rb +12 -0
- data/lib/chemicalml/cml/role/line3.rb +12 -0
- data/lib/chemicalml/cml/role/link.rb +12 -0
- data/lib/chemicalml/cml/role/map.rb +12 -0
- data/lib/chemicalml/cml/role/mechanism.rb +12 -0
- data/lib/chemicalml/cml/role/mechanism_component.rb +12 -0
- data/lib/chemicalml/cml/role/molecule_list.rb +12 -0
- data/lib/chemicalml/cml/role/object.rb +12 -0
- data/lib/chemicalml/cml/role/observation.rb +12 -0
- data/lib/chemicalml/cml/role/particle.rb +12 -0
- data/lib/chemicalml/cml/role/peak.rb +12 -0
- data/lib/chemicalml/cml/role/peak_group.rb +12 -0
- data/lib/chemicalml/cml/role/peak_list.rb +12 -0
- data/lib/chemicalml/cml/role/peak_structure.rb +12 -0
- data/lib/chemicalml/cml/role/plane3.rb +12 -0
- data/lib/chemicalml/cml/role/point3.rb +12 -0
- data/lib/chemicalml/cml/role/potential.rb +12 -0
- data/lib/chemicalml/cml/role/potential_form.rb +12 -0
- data/lib/chemicalml/cml/role/potential_list.rb +12 -0
- data/lib/chemicalml/cml/role/reaction_scheme.rb +12 -0
- data/lib/chemicalml/cml/role/reaction_step.rb +12 -0
- data/lib/chemicalml/cml/role/reaction_step_list.rb +12 -0
- data/lib/chemicalml/cml/role/reactive_centre.rb +12 -0
- data/lib/chemicalml/cml/role/region.rb +12 -0
- data/lib/chemicalml/cml/role/sample.rb +12 -0
- data/lib/chemicalml/cml/role/spectator.rb +12 -0
- data/lib/chemicalml/cml/role/spectator_list.rb +12 -0
- data/lib/chemicalml/cml/role/spectrum.rb +12 -0
- data/lib/chemicalml/cml/role/spectrum_data.rb +12 -0
- data/lib/chemicalml/cml/role/spectrum_list.rb +12 -0
- data/lib/chemicalml/cml/role/sphere3.rb +12 -0
- data/lib/chemicalml/cml/role/stmml.rb +12 -0
- data/lib/chemicalml/cml/role/substance_list.rb +12 -0
- data/lib/chemicalml/cml/role/symmetry.rb +12 -0
- data/lib/chemicalml/cml/role/system.rb +12 -0
- data/lib/chemicalml/cml/role/table.rb +12 -0
- data/lib/chemicalml/cml/role/table_cell.rb +12 -0
- data/lib/chemicalml/cml/role/table_content.rb +12 -0
- data/lib/chemicalml/cml/role/table_header.rb +12 -0
- data/lib/chemicalml/cml/role/table_header_cell.rb +12 -0
- data/lib/chemicalml/cml/role/table_row.rb +12 -0
- data/lib/chemicalml/cml/role/table_row_list.rb +12 -0
- data/lib/chemicalml/cml/role/torsion.rb +12 -0
- data/lib/chemicalml/cml/role/transform3.rb +12 -0
- data/lib/chemicalml/cml/role/transition_state.rb +12 -0
- data/lib/chemicalml/cml/role/vector3.rb +12 -0
- data/lib/chemicalml/cml/role/xaxis.rb +12 -0
- data/lib/chemicalml/cml/role/yaxis.rb +12 -0
- data/lib/chemicalml/cml/role/z_matrix.rb +12 -0
- data/lib/chemicalml/cml/role.rb +86 -1
- data/lib/chemicalml/cml/schema24/abundance.rb +13 -0
- data/lib/chemicalml/cml/schema24/action.rb +13 -0
- data/lib/chemicalml/cml/schema24/action_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/amount.rb +13 -0
- data/lib/chemicalml/cml/schema24/angle.rb +13 -0
- data/lib/chemicalml/cml/schema24/any_cml.rb +13 -0
- data/lib/chemicalml/cml/schema24/array.rb +15 -0
- data/lib/chemicalml/cml/schema24/array_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/atom.rb +15 -0
- data/lib/chemicalml/cml/schema24/atom_array.rb +15 -0
- data/lib/chemicalml/cml/schema24/atom_parity.rb +15 -0
- data/lib/chemicalml/cml/schema24/atom_set.rb +13 -0
- data/lib/chemicalml/cml/schema24/atom_type.rb +13 -0
- data/lib/chemicalml/cml/schema24/atom_type_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/atomic_basis_function.rb +13 -0
- data/lib/chemicalml/cml/schema24/band.rb +13 -0
- data/lib/chemicalml/cml/schema24/band_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/basis_set.rb +13 -0
- data/lib/chemicalml/cml/schema24/bond.rb +15 -0
- data/lib/chemicalml/cml/schema24/bond_array.rb +15 -0
- data/lib/chemicalml/cml/schema24/bond_set.rb +13 -0
- data/lib/chemicalml/cml/schema24/bond_stereo.rb +15 -0
- data/lib/chemicalml/cml/schema24/bond_type.rb +13 -0
- data/lib/chemicalml/cml/schema24/bond_type_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/cell_parameter.rb +13 -0
- data/lib/chemicalml/cml/schema24/condition_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/context.rb +18 -0
- data/lib/chemicalml/cml/schema24/crystal.rb +13 -0
- data/lib/chemicalml/cml/schema24/definition.rb +13 -0
- data/lib/chemicalml/cml/schema24/description.rb +13 -0
- data/lib/chemicalml/cml/schema24/dictionary.rb +15 -0
- data/lib/chemicalml/cml/schema24/dictionary_entry.rb +15 -0
- data/lib/chemicalml/cml/schema24/dimension.rb +13 -0
- data/lib/chemicalml/cml/schema24/document.rb +15 -0
- data/lib/chemicalml/cml/schema24/documentation.rb +13 -0
- data/lib/chemicalml/cml/schema24/eigen.rb +13 -0
- data/lib/chemicalml/cml/schema24/electron.rb +13 -0
- data/lib/chemicalml/cml/schema24/formula.rb +15 -0
- data/lib/chemicalml/cml/schema24/fragment.rb +13 -0
- data/lib/chemicalml/cml/schema24/fragment_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/gradient.rb +13 -0
- data/lib/chemicalml/cml/schema24/identifier.rb +15 -0
- data/lib/chemicalml/cml/schema24/isotope.rb +13 -0
- data/lib/chemicalml/cml/schema24/isotope_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/join.rb +13 -0
- data/lib/chemicalml/cml/schema24/kpoint.rb +13 -0
- data/lib/chemicalml/cml/schema24/kpoint_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/label.rb +15 -0
- data/lib/chemicalml/cml/schema24/lattice.rb +13 -0
- data/lib/chemicalml/cml/schema24/lattice_vector.rb +13 -0
- data/lib/chemicalml/cml/schema24/length.rb +13 -0
- data/lib/chemicalml/cml/schema24/line3.rb +13 -0
- data/lib/chemicalml/cml/schema24/link.rb +13 -0
- data/lib/chemicalml/cml/schema24/list.rb +15 -0
- data/lib/chemicalml/cml/schema24/map.rb +13 -0
- data/lib/chemicalml/cml/schema24/matrix.rb +15 -0
- data/lib/chemicalml/cml/schema24/mechanism.rb +13 -0
- data/lib/chemicalml/cml/schema24/mechanism_component.rb +13 -0
- data/lib/chemicalml/cml/schema24/metadata.rb +15 -0
- data/lib/chemicalml/cml/schema24/metadata_list.rb +15 -0
- data/lib/chemicalml/cml/schema24/molecule.rb +15 -0
- data/lib/chemicalml/cml/schema24/molecule_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/name.rb +15 -0
- data/lib/chemicalml/cml/schema24/object.rb +13 -0
- data/lib/chemicalml/cml/schema24/observation.rb +13 -0
- data/lib/chemicalml/cml/schema24/parameter.rb +15 -0
- data/lib/chemicalml/cml/schema24/parameter_list.rb +15 -0
- data/lib/chemicalml/cml/schema24/particle.rb +13 -0
- data/lib/chemicalml/cml/schema24/peak.rb +13 -0
- data/lib/chemicalml/cml/schema24/peak_group.rb +13 -0
- data/lib/chemicalml/cml/schema24/peak_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/peak_structure.rb +13 -0
- data/lib/chemicalml/cml/schema24/plane3.rb +13 -0
- data/lib/chemicalml/cml/schema24/point3.rb +13 -0
- data/lib/chemicalml/cml/schema24/potential.rb +13 -0
- data/lib/chemicalml/cml/schema24/potential_form.rb +13 -0
- data/lib/chemicalml/cml/schema24/potential_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/product.rb +15 -0
- data/lib/chemicalml/cml/schema24/product_list.rb +15 -0
- data/lib/chemicalml/cml/schema24/property.rb +15 -0
- data/lib/chemicalml/cml/schema24/property_list.rb +15 -0
- data/lib/chemicalml/cml/schema24/reactant.rb +15 -0
- data/lib/chemicalml/cml/schema24/reactant_list.rb +15 -0
- data/lib/chemicalml/cml/schema24/reaction.rb +15 -0
- data/lib/chemicalml/cml/schema24/reaction_list.rb +15 -0
- data/lib/chemicalml/cml/schema24/reaction_scheme.rb +13 -0
- data/lib/chemicalml/cml/schema24/reaction_step.rb +13 -0
- data/lib/chemicalml/cml/schema24/reaction_step_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/reactive_centre.rb +13 -0
- data/lib/chemicalml/cml/schema24/region.rb +13 -0
- data/lib/chemicalml/cml/schema24/sample.rb +13 -0
- data/lib/chemicalml/cml/schema24/scalar.rb +15 -0
- data/lib/chemicalml/cml/schema24/spectator.rb +13 -0
- data/lib/chemicalml/cml/schema24/spectator_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/spectrum.rb +13 -0
- data/lib/chemicalml/cml/schema24/spectrum_data.rb +13 -0
- data/lib/chemicalml/cml/schema24/spectrum_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/sphere3.rb +13 -0
- data/lib/chemicalml/cml/schema24/stmml.rb +13 -0
- data/lib/chemicalml/cml/schema24/substance.rb +15 -0
- data/lib/chemicalml/cml/schema24/substance_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/symmetry.rb +13 -0
- data/lib/chemicalml/cml/schema24/system.rb +13 -0
- data/lib/chemicalml/cml/schema24/table.rb +13 -0
- data/lib/chemicalml/cml/schema24/table_cell.rb +13 -0
- data/lib/chemicalml/cml/schema24/table_content.rb +13 -0
- data/lib/chemicalml/cml/schema24/table_header.rb +13 -0
- data/lib/chemicalml/cml/schema24/table_header_cell.rb +13 -0
- data/lib/chemicalml/cml/schema24/table_row.rb +13 -0
- data/lib/chemicalml/cml/schema24/table_row_list.rb +13 -0
- data/lib/chemicalml/cml/schema24/torsion.rb +13 -0
- data/lib/chemicalml/cml/schema24/transform3.rb +13 -0
- data/lib/chemicalml/cml/schema24/transition_state.rb +13 -0
- data/lib/chemicalml/cml/schema24/unit.rb +15 -0
- data/lib/chemicalml/cml/schema24/unit_list.rb +15 -0
- data/lib/chemicalml/cml/schema24/unit_type.rb +15 -0
- data/lib/chemicalml/cml/schema24/unit_type_list.rb +15 -0
- data/lib/chemicalml/cml/schema24/vector3.rb +13 -0
- data/lib/chemicalml/cml/schema24/xaxis.rb +13 -0
- data/lib/chemicalml/cml/schema24/yaxis.rb +13 -0
- data/lib/chemicalml/cml/schema24/z_matrix.rb +13 -0
- data/lib/chemicalml/cml/schema24.rb +131 -19
- data/lib/chemicalml/cml/schema3/abundance.rb +13 -0
- data/lib/chemicalml/cml/schema3/action.rb +13 -0
- data/lib/chemicalml/cml/schema3/action_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/amount.rb +13 -0
- data/lib/chemicalml/cml/schema3/angle.rb +13 -0
- data/lib/chemicalml/cml/schema3/any_cml.rb +13 -0
- data/lib/chemicalml/cml/schema3/array.rb +15 -0
- data/lib/chemicalml/cml/schema3/array_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/atom.rb +15 -0
- data/lib/chemicalml/cml/schema3/atom_array.rb +15 -0
- data/lib/chemicalml/cml/schema3/atom_parity.rb +15 -0
- data/lib/chemicalml/cml/schema3/atom_set.rb +13 -0
- data/lib/chemicalml/cml/schema3/atom_type.rb +13 -0
- data/lib/chemicalml/cml/schema3/atom_type_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/atomic_basis_function.rb +13 -0
- data/lib/chemicalml/cml/schema3/band.rb +13 -0
- data/lib/chemicalml/cml/schema3/band_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/basis_set.rb +13 -0
- data/lib/chemicalml/cml/schema3/bond.rb +15 -0
- data/lib/chemicalml/cml/schema3/bond_array.rb +15 -0
- data/lib/chemicalml/cml/schema3/bond_set.rb +13 -0
- data/lib/chemicalml/cml/schema3/bond_stereo.rb +15 -0
- data/lib/chemicalml/cml/schema3/bond_type.rb +13 -0
- data/lib/chemicalml/cml/schema3/bond_type_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/cell_parameter.rb +13 -0
- data/lib/chemicalml/cml/schema3/cml_module.rb +15 -0
- data/lib/chemicalml/cml/schema3/condition_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/context.rb +18 -0
- data/lib/chemicalml/cml/schema3/crystal.rb +13 -0
- data/lib/chemicalml/cml/schema3/definition.rb +13 -0
- data/lib/chemicalml/cml/schema3/description.rb +13 -0
- data/lib/chemicalml/cml/schema3/dictionary.rb +15 -0
- data/lib/chemicalml/cml/schema3/dictionary_entry.rb +15 -0
- data/lib/chemicalml/cml/schema3/dimension.rb +13 -0
- data/lib/chemicalml/cml/schema3/document.rb +15 -0
- data/lib/chemicalml/cml/schema3/documentation.rb +13 -0
- data/lib/chemicalml/cml/schema3/eigen.rb +13 -0
- data/lib/chemicalml/cml/schema3/electron.rb +13 -0
- data/lib/chemicalml/cml/schema3/formula.rb +15 -0
- data/lib/chemicalml/cml/schema3/fragment.rb +13 -0
- data/lib/chemicalml/cml/schema3/fragment_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/gradient.rb +13 -0
- data/lib/chemicalml/cml/schema3/identifier.rb +15 -0
- data/lib/chemicalml/cml/schema3/isotope.rb +13 -0
- data/lib/chemicalml/cml/schema3/isotope_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/join.rb +13 -0
- data/lib/chemicalml/cml/schema3/kpoint.rb +13 -0
- data/lib/chemicalml/cml/schema3/kpoint_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/label.rb +15 -0
- data/lib/chemicalml/cml/schema3/lattice.rb +13 -0
- data/lib/chemicalml/cml/schema3/lattice_vector.rb +13 -0
- data/lib/chemicalml/cml/schema3/length.rb +13 -0
- data/lib/chemicalml/cml/schema3/line3.rb +13 -0
- data/lib/chemicalml/cml/schema3/link.rb +13 -0
- data/lib/chemicalml/cml/schema3/list.rb +15 -0
- data/lib/chemicalml/cml/schema3/map.rb +13 -0
- data/lib/chemicalml/cml/schema3/matrix.rb +15 -0
- data/lib/chemicalml/cml/schema3/mechanism.rb +13 -0
- data/lib/chemicalml/cml/schema3/mechanism_component.rb +13 -0
- data/lib/chemicalml/cml/schema3/metadata.rb +15 -0
- data/lib/chemicalml/cml/schema3/metadata_list.rb +15 -0
- data/lib/chemicalml/cml/schema3/molecule.rb +15 -0
- data/lib/chemicalml/cml/schema3/molecule_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/name.rb +15 -0
- data/lib/chemicalml/cml/schema3/object.rb +13 -0
- data/lib/chemicalml/cml/schema3/observation.rb +13 -0
- data/lib/chemicalml/cml/schema3/parameter.rb +15 -0
- data/lib/chemicalml/cml/schema3/parameter_list.rb +15 -0
- data/lib/chemicalml/cml/schema3/particle.rb +13 -0
- data/lib/chemicalml/cml/schema3/peak.rb +13 -0
- data/lib/chemicalml/cml/schema3/peak_group.rb +13 -0
- data/lib/chemicalml/cml/schema3/peak_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/peak_structure.rb +13 -0
- data/lib/chemicalml/cml/schema3/plane3.rb +13 -0
- data/lib/chemicalml/cml/schema3/point3.rb +13 -0
- data/lib/chemicalml/cml/schema3/potential.rb +13 -0
- data/lib/chemicalml/cml/schema3/potential_form.rb +13 -0
- data/lib/chemicalml/cml/schema3/potential_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/product.rb +15 -0
- data/lib/chemicalml/cml/schema3/product_list.rb +15 -0
- data/lib/chemicalml/cml/schema3/property.rb +15 -0
- data/lib/chemicalml/cml/schema3/property_list.rb +15 -0
- data/lib/chemicalml/cml/schema3/reactant.rb +15 -0
- data/lib/chemicalml/cml/schema3/reactant_list.rb +15 -0
- data/lib/chemicalml/cml/schema3/reaction.rb +15 -0
- data/lib/chemicalml/cml/schema3/reaction_list.rb +15 -0
- data/lib/chemicalml/cml/schema3/reaction_scheme.rb +13 -0
- data/lib/chemicalml/cml/schema3/reaction_step.rb +13 -0
- data/lib/chemicalml/cml/schema3/reaction_step_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/reactive_centre.rb +13 -0
- data/lib/chemicalml/cml/schema3/region.rb +13 -0
- data/lib/chemicalml/cml/schema3/sample.rb +13 -0
- data/lib/chemicalml/cml/schema3/scalar.rb +15 -0
- data/lib/chemicalml/cml/schema3/spectator.rb +13 -0
- data/lib/chemicalml/cml/schema3/spectator_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/spectrum.rb +13 -0
- data/lib/chemicalml/cml/schema3/spectrum_data.rb +13 -0
- data/lib/chemicalml/cml/schema3/spectrum_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/sphere3.rb +13 -0
- data/lib/chemicalml/cml/schema3/stmml.rb +13 -0
- data/lib/chemicalml/cml/schema3/substance.rb +15 -0
- data/lib/chemicalml/cml/schema3/substance_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/symmetry.rb +13 -0
- data/lib/chemicalml/cml/schema3/system.rb +13 -0
- data/lib/chemicalml/cml/schema3/table.rb +13 -0
- data/lib/chemicalml/cml/schema3/table_cell.rb +13 -0
- data/lib/chemicalml/cml/schema3/table_content.rb +13 -0
- data/lib/chemicalml/cml/schema3/table_header.rb +13 -0
- data/lib/chemicalml/cml/schema3/table_header_cell.rb +13 -0
- data/lib/chemicalml/cml/schema3/table_row.rb +13 -0
- data/lib/chemicalml/cml/schema3/table_row_list.rb +13 -0
- data/lib/chemicalml/cml/schema3/torsion.rb +13 -0
- data/lib/chemicalml/cml/schema3/transform3.rb +13 -0
- data/lib/chemicalml/cml/schema3/transition_state.rb +13 -0
- data/lib/chemicalml/cml/schema3/unit.rb +15 -0
- data/lib/chemicalml/cml/schema3/unit_list.rb +15 -0
- data/lib/chemicalml/cml/schema3/unit_type.rb +15 -0
- data/lib/chemicalml/cml/schema3/unit_type_list.rb +15 -0
- data/lib/chemicalml/cml/schema3/vector3.rb +13 -0
- data/lib/chemicalml/cml/schema3/xaxis.rb +13 -0
- data/lib/chemicalml/cml/schema3/yaxis.rb +13 -0
- data/lib/chemicalml/cml/schema3/z_matrix.rb +13 -0
- data/lib/chemicalml/cml/schema3.rb +132 -17
- data/lib/chemicalml/cml/translator/value_translations.rb +40 -35
- data/lib/chemicalml/cml/translator.rb +319 -68
- data/lib/chemicalml/cml/wire_class_registry.rb +42 -0
- data/lib/chemicalml/cml.rb +138 -44
- data/lib/chemicalml/convention/molecular/constraints/atom_coordinates_must_be_paired.rb +32 -0
- data/lib/chemicalml/convention/molecular/constraints/atom_id_must_match_pattern.rb +26 -0
- data/lib/chemicalml/convention/molecular/constraints/atom_must_have_element_type.rb +20 -0
- data/lib/chemicalml/convention/molecular/constraints/atom_must_have_id.rb +20 -0
- data/lib/chemicalml/convention/molecular/constraints/bond_must_have_atom_refs2.rb +20 -0
- data/lib/chemicalml/convention/molecular/constraints/bond_must_have_order.rb +20 -0
- data/lib/chemicalml/convention/molecular/constraints/bond_order_should_not_be_numeric.rb +27 -0
- data/lib/chemicalml/convention/molecular/constraints/molecule_must_have_id.rb +20 -0
- data/lib/chemicalml/convention/molecular/constraints/property_must_have_dict_ref.rb +20 -0
- data/lib/chemicalml/convention/molecular/constraints/scalar_must_have_data_type.rb +20 -0
- data/lib/chemicalml/convention/molecular/constraints.rb +20 -3
- data/lib/chemicalml/convention/molecular.rb +10 -0
- data/lib/chemicalml/model/atom.rb +28 -4
- data/lib/chemicalml/model/atom_parity.rb +21 -0
- data/lib/chemicalml/model/bond.rb +9 -3
- data/lib/chemicalml/model/bond_stereo.rb +29 -0
- data/lib/chemicalml/model/molecule.rb +13 -6
- data/lib/chemicalml/model.rb +2 -0
- data/lib/chemicalml/version.rb +1 -1
- data/lib/chemicalml/versioned_parser.rb +53 -12
- data/lib/chemicalml.rb +3 -1
- metadata +476 -40
- data/lib/chemicalml/cml/array.rb +0 -10
- data/lib/chemicalml/cml/atom.rb +0 -10
- data/lib/chemicalml/cml/atom_array.rb +0 -10
- data/lib/chemicalml/cml/atom_parity.rb +0 -10
- data/lib/chemicalml/cml/bond.rb +0 -10
- data/lib/chemicalml/cml/bond_array.rb +0 -10
- data/lib/chemicalml/cml/bond_stereo.rb +0 -10
- data/lib/chemicalml/cml/cml_module.rb +0 -10
- data/lib/chemicalml/cml/dictionary.rb +0 -10
- data/lib/chemicalml/cml/dictionary_entry.rb +0 -10
- data/lib/chemicalml/cml/document.rb +0 -10
- data/lib/chemicalml/cml/formula.rb +0 -10
- data/lib/chemicalml/cml/identifier.rb +0 -10
- data/lib/chemicalml/cml/label.rb +0 -10
- data/lib/chemicalml/cml/list.rb +0 -10
- data/lib/chemicalml/cml/matrix.rb +0 -10
- data/lib/chemicalml/cml/metadata.rb +0 -10
- data/lib/chemicalml/cml/metadata_list.rb +0 -10
- data/lib/chemicalml/cml/molecule.rb +0 -10
- data/lib/chemicalml/cml/name.rb +0 -10
- data/lib/chemicalml/cml/parameter.rb +0 -10
- data/lib/chemicalml/cml/parameter_list.rb +0 -10
- data/lib/chemicalml/cml/product.rb +0 -10
- data/lib/chemicalml/cml/product_list.rb +0 -10
- data/lib/chemicalml/cml/property.rb +0 -10
- data/lib/chemicalml/cml/property_list.rb +0 -10
- data/lib/chemicalml/cml/reactant.rb +0 -10
- data/lib/chemicalml/cml/reactant_list.rb +0 -10
- data/lib/chemicalml/cml/reaction.rb +0 -10
- data/lib/chemicalml/cml/reaction_list.rb +0 -10
- data/lib/chemicalml/cml/scalar.rb +0 -10
- data/lib/chemicalml/cml/substance.rb +0 -10
- data/lib/chemicalml/cml/unit.rb +0 -10
- data/lib/chemicalml/cml/unit_list.rb +0 -10
- data/lib/chemicalml/cml/unit_type.rb +0 -10
- data/lib/chemicalml/cml/unit_type_list.rb +0 -10
- data/lib/chemicalml/cml/wire_class_macro.rb +0 -45
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module Chemicalml
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module Chemicalml
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class Identifier < Lutaml::Model::Serializable
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module Chemicalml
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module Cml
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class Label < Lutaml::Model::Serializable
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include Base::Label
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end
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module Chemicalml
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module Cml
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module Schema24
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class List < Lutaml::Model::Serializable
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include Base::List
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end
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# frozen_string_literal: true
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module Chemicalml
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module Cml
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module Schema24
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# CML <matrix> wire class. See Chemicalml::Cml::Base::Matrix
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# for the shared attribute + xml-mapping declarations.
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class Matrix < Lutaml::Model::Serializable
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include Base::Matrix
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include Visitable
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extend Context
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end
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end
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# frozen_string_literal: true
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module Chemicalml
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module Cml
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module Schema24
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# CML <metadata> wire class. See Chemicalml::Cml::Base::Metadata
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# for the shared attribute + xml-mapping declarations.
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class Metadata < Lutaml::Model::Serializable
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include Base::Metadata
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include Visitable
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extend Context
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end
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end
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end
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# frozen_string_literal: true
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module Chemicalml
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module Cml
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module Schema24
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6
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# CML <metadatalist> wire class. See Chemicalml::Cml::Base::MetadataList
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7
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# for the shared attribute + xml-mapping declarations.
|
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8
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class MetadataList < Lutaml::Model::Serializable
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include Base::MetadataList
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include Visitable
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extend Context
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end
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end
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end
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end
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# frozen_string_literal: true
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module Chemicalml
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4
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module Cml
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5
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module Schema24
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# CML <molecule> wire class. See Chemicalml::Cml::Base::Molecule
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7
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# for the shared attribute + xml-mapping declarations.
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class Molecule < Lutaml::Model::Serializable
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include Base::Molecule
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include Visitable
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extend Context
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end
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end
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end
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end
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# frozen_string_literal: true
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module Chemicalml
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4
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module Cml
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module Schema24
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6
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# 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 +1,15 @@
|
|
|
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 +1,15 @@
|
|
|
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
|