aiida_cusp package

Custodian based VASP Plugin for AiiDA enabling automated error correction for AiiDA managed VASP calculations.

Subpackages

• aiida_cusp.calculators package
  • VaspCalculation
    • VaspCalculation.create_calculation_inputs()
    • VaspCalculation.define()
    • VaspCalculation.is_neb()
    • VaspCalculation.restart_files_exclude()
    • VaspCalculation.verify_structure_inputs()
  • Submodules
    • aiida_cusp.calculators.calculation_base module
    • aiida_cusp.calculators.vasp_basic_calculation module
    • aiida_cusp.calculators.vasp_calculation module
    • aiida_cusp.calculators.vasp_neb_calculation module
• aiida_cusp.cli package
  • Submodules
    • aiida_cusp.cli.potcar_cmd module
• aiida_cusp.data package
  • VaspChgcarData
  • VaspContcarData
    • VaspContcarData.get_contcar()
  • VaspGenericData
  • VaspIncarData
    • VaspIncarData.get_incar()
    • VaspIncarData.write_file()
  • VaspKpointData
    • VaspKpointData.get_description()
    • VaspKpointData.get_kpoints()
    • VaspKpointData.write_file()
  • VaspOutcarData
    • VaspOutcarData.get_outcar()
  • VaspPoscarData
    • VaspPoscarData.get_aiida_structure()
    • VaspPoscarData.get_atoms()
    • VaspPoscarData.get_description()
    • VaspPoscarData.get_poscar()
    • VaspPoscarData.get_structure()
    • VaspPoscarData.write_file()
  • VaspPotcarData
    • VaspPotcarData.element
    • VaspPotcarData.filenode_uuid
    • VaspPotcarData.from_structure()
    • VaspPotcarData.functional
    • VaspPotcarData.hash
    • VaspPotcarData.init_from_tags()
    • VaspPotcarData.load_potential_file_node()
    • VaspPotcarData.name
    • VaspPotcarData.potcar_from_linklist()
    • VaspPotcarData.potcar_props_from_name_list()
    • VaspPotcarData.version
  • VaspVasprunData
    • VaspVasprunData.get_vasprun()
    • VaspVasprunData.parser_settings()
  • VaspWavecarData
  • Subpackages
    • aiida_cusp.data.inputs package
    • aiida_cusp.data.outputs package
• aiida_cusp.parsers package
  • Submodules
    • aiida_cusp.parsers.parser_base module
    • aiida_cusp.parsers.vasp_file_parser module
• aiida_cusp.utils package
  • PotcarParser
    • PotcarParser.apply_quirks()
    • PotcarParser.hash_contents()
    • PotcarParser.load_potential_contents()
    • PotcarParser.load_reduced_contents()
    • PotcarParser.potential_element()
    • PotcarParser.potential_header()
    • PotcarParser.potential_title()
    • PotcarParser.potential_version()
    • PotcarParser.verify_parsed()
  • Submodules
    • aiida_cusp.utils.custodian module
    • aiida_cusp.utils.decorators module
    • aiida_cusp.utils.defaults module
    • aiida_cusp.utils.exceptions module
    • aiida_cusp.utils.potcar module
    • aiida_cusp.utils.single_archive_data module
• aiida_cusp.workflows package
  • MultiRelaxWorkChain
    • MultiRelaxWorkChain.assert_run_successful()
    • MultiRelaxWorkChain.define()
    • MultiRelaxWorkChain.get_current_step_name()
    • MultiRelaxWorkChain.get_next_incar_data()
    • MultiRelaxWorkChain.incar_not_exhausted()
    • MultiRelaxWorkChain.initialize_multi_relaxation()
    • MultiRelaxWorkChain.register_workflow_outputs()
    • MultiRelaxWorkChain.run_vasp_relaxation()
    • MultiRelaxWorkChain.setup_calculation_inputs()
    • MultiRelaxWorkChain.verify_workflow_inputs()
  • Submodules
    • aiida_cusp.workflows.vasp_multi_relax module