`aiida_vasp.commands.dryrun_vasp`#

Module for dry-running a VASP calculation

Module Contents#

Functions#

`cmd_dryrun_vasp`	A simple tool to dryrun a VASP calculation. The calculation will be run for up to <timeout> seconds. The underlying VASP process will be terminated once it enters the main loop, which is signalled by the appearance of a INWAV keyword in the OUTCAR.
`dryrun_vasp`	Perform a “dryrun” for a VASP calculation - get the number of kpoints, bands and estimated memory usage.
`parse_ibzkpt`	Parsing the IBZKPT file
`parse_outcar`	Parse the header part of the OUTCAR

API#

aiida_vasp.commands.dryrun_vasp.cmd_dryrun_vasp(input_dir: str, vasp_exe: str, timeout: int, work_dir: Optional[str], keep: bool, force: bool) → None#: A simple tool to dryrun a VASP calculation. The calculation will be run for up to <timeout> seconds. The underlying VASP process will be terminated once it enters the main loop, which is signalled by the appearance of a INWAV keyword in the OUTCAR.

aiida_vasp.commands.dryrun_vasp.dryrun_vasp(input_dir: Union[str, pathlib.Path], vasp_exe: str = 'vasp_std', timeout: int = 10, work_dir: Optional[Union[str, pathlib.Path]] = None, keep: bool = False, force: bool = False) → Dict[str, Union[int, float, str]][source]#: Perform a “dryrun” for a VASP calculation - get the number of kpoints, bands and estimated memory usage.

aiida_vasp.commands.dryrun_vasp.parse_ibzkpt(ibzkpt_path: Union[str, pathlib.Path]) → List[List[float]][source]#: Parsing the IBZKPT file

aiida_vasp.commands.dryrun_vasp.parse_outcar(outcar_path: Union[str, pathlib.Path]) → Dict[str, Union[List[str], int, float]][source]#

Parse the header part of the OUTCAR

Returns:: A dictionary of the parsed information