surface_energy_driver.py Command Help

Command: $SCHRODINGER/run surface_energy_gui_dir/surface_energy_driver.py

usage: $SCHRODINGER/run surface_energy_gui_dir/surface_energy_driver.py
       [-h] [-TPP TPP] [-nimage NIMAGE] [-npools NPOOLS]
       [-ntg NTG | -nband NBAND] -cfg_file CFG_FILE [-qargs QARGS]
       -surfaces_file SURFACES_FILE [-HOST <hostname>] [-D]
       input_file

Driver that computes surface energies for a set of surfaces using Quantum
ESPRESSO as a backend. Copyright Schrodinger, LLC. All rights reserved.

positional arguments:
  input_file            Input structures.

options:
  -h, -help             Show this help message and exit.
  -TPP TPP              Specify the number of threads to use for parallelizing
                        each subjob that supports threading. (default: 1)
  -cfg_file CFG_FILE    Path to the config file. (default: None)
  -qargs QARGS          Set arguments to pass to the queue manager. (default:
                        None)
  -surfaces_file SURFACES_FILE
                        File describing surfaces. (default: None)

Quantum ESPRESSO parallel options:
  -nimage NIMAGE        Number of images (points in the configuration space)
                        (default: None)
  -npools NPOOLS        Number of K-point groups to run in parallel (default:
                        None)
  -ntg NTG              Number of task groups to run in parallel (default:
                        None)
  -nband NBAND          Number of bands to run in parallel (default: None)

Job Control Options:
  -HOST <hostname>      Run job remotely on the indicated host entry.
                        (default: localhost)
  -D, -DEBUG            Show details of Job Control operation. (default:
                        False)