app

• calculators
  • AgatCalculator
    • AgatCalculator.implemented_properties
    • AgatCalculator.default_parameters
    • AgatCalculator.ignored_changes
    • AgatCalculator.__init__()
    • AgatCalculator.load_graph_build_scheme()
    • AgatCalculator.calculate()
  • AgatCalculatorAseGraphTorch
    • AgatCalculatorAseGraphTorch.implemented_properties
    • AgatCalculatorAseGraphTorch.default_parameters
    • AgatCalculatorAseGraphTorch.ignored_changes
    • AgatCalculatorAseGraphTorch.__init__()
    • AgatCalculatorAseGraphTorch.load_graph_build_scheme()
    • AgatCalculatorAseGraphTorch.calculate()
  • AgatCalculatorAseGraphTorchNumpy
    • AgatCalculatorAseGraphTorchNumpy.implemented_properties
    • AgatCalculatorAseGraphTorchNumpy.default_parameters
    • AgatCalculatorAseGraphTorchNumpy.ignored_changes
    • AgatCalculatorAseGraphTorchNumpy.__init__()
    • AgatCalculatorAseGraphTorchNumpy.load_graph_build_scheme()
    • AgatCalculatorAseGraphTorchNumpy.calculate()
  • AgatEnsembleCalculator
    • AgatEnsembleCalculator.implemented_properties
    • AgatEnsembleCalculator.default_parameters
    • AgatEnsembleCalculator.ignored_changes
    • AgatEnsembleCalculator.__init__()
    • AgatEnsembleCalculator.load_graph_build_scheme()
    • AgatEnsembleCalculator.calculate()
  • OnTheFlyCalculator
    • OnTheFlyCalculator.implemented_properties
    • OnTheFlyCalculator.default_parameters
    • OnTheFlyCalculator.ignored_changes
    • OnTheFlyCalculator.__init__()
    • OnTheFlyCalculator.load_graph_build_scheme()
    • OnTheFlyCalculator.calculate()
• 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()
• ase_torch
  • ase_abc
    • Optimizable
      • Optimizable.converged()
  • ase_dyn
    • MDMinTorch
  • ase_filters
  • bfgs_torch
  • optimize_torch
• ensembles
  • ModifiedNPT
    • ModifiedNPT.classname
    • ModifiedNPT.__init__()
    • ModifiedNPT.run()
• optimizers
  • __init__()
• app_deprecated
  • AgatCalculator_deprecat
    • AgatCalculator_deprecat.implemented_properties
    • AgatCalculator_deprecat.default_parameters
    • AgatCalculator_deprecat.__init__()
    • AgatCalculator_deprecat.load_graph_build_scheme()
    • AgatCalculator_deprecat.calculate()