aiida_cusp.calculators package
- class aiida_cusp.calculators.VaspCalculation(*args: Any, **kwargs: Any)
Bases:
VaspBasicCalculation
,VaspNebCalculation
- create_calculation_inputs(folder, calcinfo)
Write the calculation inputs and setup the retrieve lists based on the type of calculation (i.e. Basic or NEB calculation)
- classmethod define(spec)
Defined the required inputs for the calculation process.
- expected_files()
Check the connected parser for a list of expected files and return it to the caller if given
- get_connected_parser_name()
Return the connected parser name from the defined options
- is_neb()
- restart_files_exclude()
Extend the default list of excluded files defined by the parent CalculationBase class if neccessary.
As the sandbox folder gets uploaded in an early submission stage adding files given as inputs to a restarted calculation assures that those files are not overwritten by the possibly available corresponding remote file
- verify_structure_inputs()
Submodules
- aiida_cusp.calculators.calculation_base module
CalculationBase
CalculationBase.create_calculation_inputs()
CalculationBase.define()
CalculationBase.expected_files()
CalculationBase.files_to_retrieve()
CalculationBase.prepare_for_submission()
CalculationBase.remote_filelist()
CalculationBase.restart_copy_remote()
CalculationBase.restart_files_exclude()
CalculationBase.retrieve_permanent_list()
CalculationBase.retrieve_temporary_list()
CalculationBase.setup_custodian_settings()
CalculationBase.vasp_calc_mpi_args()
CalculationBase.vasp_run_line()
lidi_serializer()
- aiida_cusp.calculators.vasp_basic_calculation module
- aiida_cusp.calculators.vasp_calculation module
- aiida_cusp.calculators.vasp_neb_calculation module