interaction_eda_step

• interaction_eda_step package
  • Subpackages
    • interaction_eda_step.backends package
      • Submodules
      • interaction_eda_step.backends.base module
      • interaction_eda_step.backends.gpu4pyscf module
      • Module contents
  • Submodules
  • interaction_eda_step.fragments module
    • Fragment
      • Fragment.atoms
      • Fragment.charge
      • Fragment.coordinates
      • Fragment.index
      • Fragment.label()
      • Fragment.multiplicity
      • Fragment.n_electrons
      • Fragment.name
      • Fragment.symbols
    • FragmentError
    • from_configuration()
    • min_distance()
    • triples_within()
  • interaction_eda_step.installer module
    • BUILDS
    • Installer
      • Installer.check()
      • Installer.exe_version()
      • Installer.install()
      • Installer.setup_parser()
      • Installer.update()
    • LINK_CUSOLVER
    • MINIMUM_GPU4PYSCF
    • PROBE
    • assess()
    • choose_build()
    • low_fp64()
    • parse()
  • interaction_eda_step.interaction_eda module
    • InteractionEda
      • InteractionEda.backend_settings()
      • InteractionEda.check_ini()
      • InteractionEda.description_text()
      • InteractionEda.finish_structure()
      • InteractionEda.git_revision
      • InteractionEda.json_record()
      • InteractionEda.n_cores()
      • InteractionEda.print_fragments()
      • InteractionEda.print_results()
      • InteractionEda.run()
      • InteractionEda.structure_calculations()
      • InteractionEda.version
      • InteractionEda.write_extxyz()
    • platform_text()
    • svd_warning()
  • interaction_eda_step.interaction_eda_parameters module
    • InteractionEdaParameters
      • InteractionEdaParameters.functional_suggestions()
      • InteractionEdaParameters.not_applicable_reason()
      • InteractionEdaParameters.parameters
      • InteractionEdaParameters.problems()
      • InteractionEdaParameters.psi4_default_functional
  • interaction_eda_step.interaction_eda_step module
    • InteractionEdaStep
      • InteractionEdaStep.create_node()
      • InteractionEdaStep.create_tk_node()
      • InteractionEdaStep.description()
      • InteractionEdaStep.my_description
  • interaction_eda_step.manybody module
    • ManyBody
      • ManyBody.all_pairs
      • ManyBody.cluster
      • ManyBody.ge3_exact
      • ManyBody.n_fragments
      • ManyBody.n_triples_total
      • ManyBody.pairs
      • ManyBody.sum_pairs
      • ManyBody.sum_three_body
      • ManyBody.terms
      • ManyBody.three_body
      • ManyBody.triples
    • ManyBodyError
    • analyze()
    • fragment_sets()
  • interaction_eda_step.metadata module
  • interaction_eda_step.resolver module
  • interaction_eda_step.sizing module
    • DEFAULT_AUX
    • PEAK_OVER_JK
    • PSI4_FIXED_GB
    • PSI4_MAX_GB
    • PSI4_MIN_GB_PER_THREAD
    • PSI4_SPEEDUP
    • PSI4_T16
    • SCREENED
    • TASK_OVERHEAD_SECONDS
    • atomic_numbers()
    • df_bytes()
    • fragment_factor()
    • gpu_seconds()
    • n_functions()
    • psi4_cores()
    • psi4_memory()
    • psi4_seconds()
    • size()
  • interaction_eda_step.substep module
    • Substep
      • Substep.git_revision
      • Substep.global_options
      • Substep.header
      • Substep.input_only
      • Substep.is_runable
      • Substep.options
      • Substep.version
  • interaction_eda_step.terms module
    • Scheme
      • Scheme.check()
      • Scheme.common
      • Scheme.identities
      • Scheme.max_fragments
      • Scheme.name
      • Scheme.notes
      • Scheme.pairwise_additive
      • Scheme.terms
      • Scheme.to_common()
  • interaction_eda_step.tk_interaction_eda module
    • FRAGMENTS
    • METHOD
    • RESOURCES
    • TkInteractionEda
      • TkInteractionEda.create_dialog()
      • TkInteractionEda.reset_dialog()
      • TkInteractionEda.right_click()
  • Module contents