cata

• find_adsorption_site
  • find_adsorption_site()
• generate_adsorption_sites_ase
  • AddAtoms
    • AddAtoms.__init__()
    • AddAtoms._support_sites
    • AddAtoms.shift_fcoords()
    • AddAtoms.get_1NN_cutoff()
    • AddAtoms.get_atomic_diameter_for_slab()
    • AddAtoms.get_1NN_of_top_layer()
    • AddAtoms.get_ontop_sites()
    • AddAtoms.get_bridge_sites()
    • AddAtoms.get_disigma_sites()
    • AddAtoms.get_hollow_sites()
    • AddAtoms.fractional2cartesian()
    • AddAtoms.cartesian2fractional()
    • AddAtoms.write_file_with_adsorption_sites()
• high_throughput_dft_calculation
  • HtDftAds
    • HtDftAds.root_dir
    • HtDftAds.__init__()
    • HtDftAds.bulk_opt()
    • HtDftAds.surf_opt()
    • HtDftAds.ads_opt()
    • HtDftAds.bulk_aimd()
    • HtDftAds.surface_aimd()
    • HtDftAds.ads_aimd()
    • HtDftAds.run()
• high_throughput_predict
  • HtAds
    • HtAds.__init__()
    • HtAds.geo_opt()
    • HtAds.ads_calc()
    • HtAds.run()
• increase_vacuum
  • increase_vacuum()
• volcano_2e
  • volcano_2e()
• volcano_plot
  • volcano_plot()