periodic_dft_driver.py Command Help

Command: $SCHRODINGER/run periodic_dft_gui_dir/periodic_dft_driver.py

usage: $SCHRODINGER/run periodic_dft_gui_dir/periodic_dft_driver.py
       [-h] -cfg_file CFG_FILE [-TPP THREADS] [-gpu] [-OMP OMP] [-write_only]
       [-save_props] [-nimage NIMAGE] [-npools NPOOLS]
       [-ntg NTG | -nband NBAND] [-md_chkpoint MD_CHKPOINT] [-qargs QARGS]
       [-save_failures] [-max_retries MAX_RETRIES] [-HOST <hostname>]
       input_file

Driver that runs Quantum ESPRESSO workflows. Copyright Schrodinger, LLC. All
rights reserved.

positional arguments:
  input_file            Input structures.

options:
  -h, -help             Show this help message and exit.
  -cfg_file CFG_FILE    Path to the config file. (default: None)
  -TPP THREADS          Number of threads to use for each job. (default: 1)
  -gpu                  Placeholder for GPU-enabled calculations. (default:
                        False)
  -OMP OMP              Number of OpenMP processors. (default: 1)
  -write_only           Write QE input files from the CFG and exit. (default:
                        False)
  -save_props           Propagate input structure properties to all output
                        structures. (default: False)
  -md_chkpoint MD_CHKPOINT
                        MD checkpoint file for restart. (default: None)
  -qargs QARGS          Set arguments to pass to the queue manager. (default:
                        None)
  -save_failures        Create JOBNAME_failures.maegz from the input
                        structures of any failed jobs. (default: False)
  -max_retries MAX_RETRIES
                        Maximum number of retries in the queue. (default: 1)

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)