NAME
run_nwchem - manage nwchem jobs
DESCRIPTION
usage: run_nwchem [-h] [-c [COMMAND]] [-s [SCRATCH]] [-i [INFILE]]
-
[-o [OUTFILE]] [-z]
run_nwchem is a master script to perform various kinds of Nwchem runs.
options:
- -h, --help
-
show this help message and exit
- -c [COMMAND], --command [COMMAND]
-
Nwchem command. Defaults to nwchem. If you are using mpirun, set this to something like "mpirun nwchem".
- -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.
- -i [INFILE], --infile [INFILE]
-
Input filename.
- -o [OUTFILE], --output [OUTFILE]
-
Output filename.
- -z, --gzip
-
Add this option to gzip the final output. Do not gzip if you are going to perform an additional static run.
Author: Shyue Ping Ong