dft_relaxation.py Command Help

Command: $SCHRODINGER/run -FROM scisol csp/dft_relaxation.py

usage: dft_relaxation.py [-h]
                         (-config CONFIG_FILE_NAME | -write-default-config WRITE_DEFAULT_CONFIG)
                         [-debug]

Script to run the CSP DFTRelaxation workflow under job control. Generate
default config YAML: $SCHRODINGER/run -FROM scisol csp/dft_relaxation.py
-write-default-config <config.yaml> Run workflow: $SCHRODINGER/run -FROM
scisol csp/dft_relaxation.py -config <config.yaml> -HOST <host> -SUBHOST
<subhost>:<num_subjobs>

options:
  -h, --help            show this help message and exit
  -config CONFIG_FILE_NAME
                        Configuration file name
  -write-default-config WRITE_DEFAULT_CONFIG
                        Output default config file which can subsequently be
                        altered to specify user settings
  -debug                Write debug files