Module utils

Classes

[hide private]

UPFParser
Class that handles UPF parsing.

HighSymmetryKPath
Based on symmetry/bandstructure.py :: HighSymmKpath (MIT license)

MemoryEstimator
Class to estimate RAM memory for a PW (QE) job.

Functions

[hide private]

(str, bool)

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

Variables

[hide private]

ESM_EXT = '.esm1'

PROJWFC_UP_EXT = '.projwfc_up'

PROJWFC_DW_EXT = '.projwfc_down'

D2R = 0.0174532925199

A2B = 1.88972612457

B2A = 0.52917721092

RY2EV = 13.60569253

HA2RY = 2.0

GREEK_ALPHABET = ('Alpha', 'Beta', 'Gamma', 'Delta', 'Epsilon'...

SHELL_RUNNER_FILENAME = 'run_qe'

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

__package__ = 'schrodinger.application.matsci.espresso'

Function Details

[hide private]

get_shell_runner(check_only=False, write_orig=False)

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

[hide private]

GREEK_ALPHABET

Value:

('Alpha',
 'Beta',
 'Gamma',
 'Delta',
 'Epsilon',
 'Zeta',
 'Eta',
 'Theta',
...

SHELL_RUNNER_DATA

Value:

'''#!/bin/bash

export TMP_DIR=/scr/$USER
QE_BIN_PATH=/Path/To/Quantum-Espresso
# For OpenMPI, use -x flag to export environment variables
MPIRUN_EXE=

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