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

custodian                                         January 2024                                     RUN_NWCHEM(1)