run_nwchem1
Manage nwchem jobs
Overview
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:
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-h, --help -
show this help message and exit
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-c [COMMAND], --command [COMMAND] -
Nwchem command. Defaults to nwchem. If you are using mpirun, set this to something like "mpirun nwchem".
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-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.
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-i [INFILE], --infile [INFILE] -
Input filename.
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-o [OUTFILE], --output [OUTFILE] -
Output filename.
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-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