diff --git a/oteapi_optimade/dlite/mappings/OPTIMADEStructureAttributes.yaml b/oteapi_optimade/dlite/mappings/OPTIMADEStructureAttributes.yaml new file mode 100644 index 0000000..c43f543 --- /dev/null +++ b/oteapi_optimade/dlite/mappings/OPTIMADEStructureAttributes.yaml @@ -0,0 +1,31 @@ +namespaces: + cif: http://emmo.info/CIF-ontology/ontology/cif_core# + entity_prop: http://onto-ns.com/meta/1.0/OPTIMADEStructureAttributes#properties. + entity_dim: http://onto-ns.com/meta/1.0/OPTIMADEStructureAttributes#dimensions. + +mappings: + "entity_prop:elements": "cif:_atom_type.element_symbol" + "entity_prop:elements_ratios": "cif:" + "entity_prop:chemical_formula_descriptive": "cif:" + "entity_prop:chemical_formula_reduced": "cif:" + "entity_prop:chemical_formula_hill": "cif:_chemical_formula.sum" + "entity_prop:chemical_formula_anonymous": "cif:" + "entity_prop:dimension_types": "cif:" + "entity_prop:nperiodic_dimensions": "cif:" + "entity_prop:lattice_vectors": "cif:_cell.orthogonal_matrix" + "entity_prop:cartesian_site_positions": + - "cif:_atom_site.Cartn_xyz" + - "cif:_model_site.Cartn_xyz" + # "entity_prop:species": "cif:" See the Species entity mapping + "entity_prop:species_at_sites": + - "cif:_atom_site.type_symbol" + - "cif:_atom_type.symbol" + # "entity_prop:assemblies": "cif:" See the Assemblies entity mapping + "entity_prop:structure_features": "cif:" + "entity_prop:immutable_id": "cif:" + "entity_prop:last_modified": "cif:" + "entity_dim:nelements": "cif:" + "entity_dim:dimensionality": "cif:" + "entity_dim:nsites": "cif:" + "entity_dim:nspecies": "cif:" + "entity_dim:nstructure_features": "cif:" diff --git a/oteapi_optimade/dlite/mappings/OPTIMADEStructureSpecies.yaml b/oteapi_optimade/dlite/mappings/OPTIMADEStructureSpecies.yaml new file mode 100644 index 0000000..387cb9e --- /dev/null +++ b/oteapi_optimade/dlite/mappings/OPTIMADEStructureSpecies.yaml @@ -0,0 +1,22 @@ +namespaces: + cif: http://emmo.info/CIF-ontology/ontology/cif_core# + entity_prop: http://onto-ns.com/meta/1.0/OPTIMADEStructureSpecies#properties. + entity_dim: http://onto-ns.com/meta/1.0/OPTIMADEStructureSpecies#dimensions. + +mappings: + "entity_prop:name": + - "cif:_atom_site.label" + - "cif:_model_site.label" + "entity_prop:chemical_symbols": + - "cif:_atom_site.type_symbol" + - "cif:_atom_type.symbol" + - "cif:_model_site.type_symbol" + "entity_prop:concentration": "cif:_atom_site.occupancy" + "entity_prop:mass": + - "cif:_atom_type.atomic_mass" + - "cif:_atom_type.analytical_mass_percent" + "entity_prop:original_name": "cif:_atom_site.label" + "entity_prop:attached": "cif:" + "entity_prop:nattached": "cif:_atom_site.attached_hydrogens" + "entity_dim:nelements": "cif:" + "entity_dim:nattached_elements": "cif:"