`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, vasp_exe, timeout, work_dir, keep, force)#: 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, vasp_exe='vasp_std', timeout=10, work_dir=None, keep=False, force=False)[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)[source]#: Parsing the IBZKPT file

aiida_vasp.commands.dryrun_vasp.parse_outcar(outcar_path)[source]#

Parse the header part of the OUTCAR

Returns:: A dictionary of the parsed information