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