GitHub - rogeriog/minflow-dft: A python code to submit DFT calculations with Quantum Espresso like a workflow environment. It uses codes from several sources and is fine tuned for the specific environment I am using. However, some may find useful code in here to implement in their algorithms.

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 18 Commits
__pycache__		__pycache__
banduppy		banduppy
banduppyorig		banduppyorig
kgrid		kgrid
AFLOWpi_ACBN0.py		AFLOWpi_ACBN0.py
QEcalculator.py		QEcalculator.py
QEpp.py		QEpp.py
QEscript.py		QEscript.py
__init__.py		__init__.py
cluster_sets.py		cluster_sets.py
jmolcolors.csv		jmolcolors.csv
special_functions.py		special_functions.py

About

A python code to submit DFT calculations with Quantum Espresso like a workflow environment. It uses codes from several sources and is fine tuned for the specific environment I am using. However, some may find useful code in here to implement in their algorithms.