Module utils

Classes

UPFParser
Class that handles UPF parsing.

Functions

(str, bool)

get_shell_runner(check_only=False, write_orig=False)
Get path to the shell runner script.

Variables

SHELL_RUNNER_FILENAME = 'run_qe'

SHELL_RUNNER_DATA = '#!/bin/bash\n\nexport TMP_DIR=/scr/$USER\...

__package__ = 'schrodinger.application.matsci.espresso'

Function Details

Get path to the shell runner script.

Parameters:

check_only (bool) - If True, only check if runner exists and return
write_orig (bool) - If True, create original shell runner even if runner exists

Returns: (str, bool)

Path to shell runner and True if shell runner has been just created, otherwise False

Variables Details

Value:

'''#!/bin/bash

export TMP_DIR=/scr/$USER
QE_BIN_PATH=/Path/To/Quantum-Espresso
MPIRUN_EXE=

if [ -n "$1" ]; then
    exe_name=$1
...