run_vasp - manage vasp jobs
usage: run_vasp [-h] [-c [COMMAND]] [--no_auto_npar] [-z] [-s
[SCRATCH]]
- [-ks [STATIC_KPOINT]] [-me [MAX_ERRORS]] [-hd HANDLERS [HANDLERS ...]]
[-vd VALIDATORS [VALIDATORS ...]] jobs [jobs ...]
run_vasp is a master script to perform various kinds of VASP
runs.
- jobs
- Jobs to execute. Only sequences of relax, quickrelax, static, rampU,
full_relax, static_derived, nonscf_derived, optics_derived are supported
at the moment. For example, "relax relax static" will run a
double relaxation followed by a static run. By default, suffixes are given
sequential numbering,but this can be overridden by adding a number to the
jobtype, e.g. relax5 relax6 relax7
- -h, --help
- show this help message and exit
- -c [COMMAND],
--command [COMMAND]
- VASP command. Defaults to pvasp. If you are using mpirun, set this to
something like 'mpirun pvasp'.
- --no_auto_npar
- Set to true to turn off auto_npar. Useful for certain machines and
calculations where you want absolute control.
- -z, --gzip
- Add this option to gzip the final output. Do not gzip if you are going to
perform an additional static run.
- -s [SCRATCH],
--scratch [SCRATCH]
- Scratch directory to perform run in. Specify the root scratch directory as
the code will automatically create a temporary subdirectory to run the
job.
- -ks [STATIC_KPOINT],
--kpoint-static [STATIC_KPOINT]
- The multiplier to use for the KPOINTS of a static run (if any). For
example, setting this to 2 means that if your original run was done using
a k-point grid of 2x3x3, the static run will be done with a k-point grid
of 4x6x6. This defaults to 1, i.e., static runs are performed with the
same k-point grid as relaxation runs.
- -me [MAX_ERRORS],
--max-errors [MAX_ERRORS]
- Maximum number of errors to allow before quitting
- -hd HANDLERS [HANDLERS
...], --handlers HANDLERS [HANDLERS ...]
- The ErrorHandlers to use specified as string class names, with optional
arguments specified as a url-like string. For example,
VaspErrorHandler?output_filename=myfile.out specifies a VaspErrorHandler
with output_name set to myfile.out. Multiple arguments are joined by a
comma. E.g., MyHandler?myfile=a,data=1. The arguments are deserialized
using yaml.
- -vd VALIDATORS [VALIDATORS
...], --validators VALIDATORS [VALIDATORS ...]
- The Validators to use specified as string class names, with optional
arguments specified as a url-like string. For example,
VaspErrorHandler?output_filename=myfile.out specifies a VaspErrorHandler
with output_name set to myfile.out. Multiple arguments are joined by a
comma. E.g., MyHandler?myfile=a,data=1. The arguments are deserialized
using yaml.
Author: Shyue Ping Ong