Basic usages ============ Adsorption sites ---------------- All symmetry-inequivalent adsorption sites supported by ACAT can be found in :download:`Table of Adsorption Sites <../table_of_adsorption_sites.pdf>`. The table includes snapshots of each site and the corresponding numerical labels irrespective of composition (`Label 1`) or considering composition effect (`Label 2`) for monometallics and bimetallics. Note that there is no limit to the number of metal components. The ClusterAdsorptionSites class ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. autoclass:: acat.adsorption_sites.ClusterAdsorptionSites :members: :undoc-members: :show-inheritance: :exclude-members: get_labels, new_site, get_two_vectors, is_eq, get_angle, make_fullCNA, get_site_dict, set_first_neighbor_distance_from_rdf, get_surface_designation, make_neighbor_list The group_sites_by_facet function ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. autofunction:: acat.adsorption_sites.group_sites_by_facet The SlabAdsorptionSites class ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. autoclass:: acat.adsorption_sites.SlabAdsorptionSites :members: :undoc-members: :show-inheritance: :exclude-members: get_labels, new_site, get_two_vectors, is_eq, get_angle, make_fullCNA, get_site_dict, set_first_neighbor_distance_from_rdf, get_surface_designation, make_neighbor_list The get_adsorption_site function ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. autofunction:: acat.adsorption_sites.get_adsorption_site The enumerate_adsorption_sites function ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. autofunction:: acat.adsorption_sites.enumerate_adsorption_sites Adsorbate coverage ------------------ This class is implemented to detect which adsorbate species are bound to which adsorption sites from a given surface-adsorbate configuration. It is recommended to use this class with a ClusterAdsorptionSites or SlabAdsorptionSites object as input. The ClusterAdsorbateCoverage class ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. autoclass:: acat.adsorbate_coverage.ClusterAdsorbateCoverage :members: :undoc-members: :show-inheritance: :exclude-members: identify_adsorbates, make_ads_neighbor_list The SlabAdsorbateCoverage class ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. autoclass:: acat.adsorbate_coverage.SlabAdsorbateCoverage :members: :undoc-members: :show-inheritance: :exclude-members: identify_adsorbates, make_ads_neighbor_list The enumerate_updated_sites function ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. autofunction:: acat.adsorbate_coverage.enumerate_updated_sites