Command Line Tool for quantum chemistry simulation package
-
Updated
Oct 5, 2018 - Python
Command Line Tool for quantum chemistry simulation package
This is where I upload basic DFT calculations I perform using Quantum Espresso and exciting. Nothing fancy.
A set of four quantum espresso simulation configurations to solve for various material/chemical properties.
AiiDA plugin for Bader charge analysis
Pre- and post-processing tools for Quantum Espresso
Autobuild script for QE-Docset.
parser plugins for the jsonextended package
Lightweight library to easily launch ab initio calculations with Quantum Espresso.
Automatic Generation of Quantum ESPRESSO Input Files
CrewP is creeping with IO of computational electronic structure packages.
cae azure cyclecloud QE MD
Very easy Quantum Espresso tool to automate workfows.
A wrapper for Quantum Espresso input and XML output (6.2) in early stages.
Automate Quantum Espresso routines
Calculates kp matrix elements using the DFT / Quantum Espresso eigenstates.
Using Quantum Espresso and ase to compute the binding energy of adsorbates on metals
Epwtools: a toolkit for pre-processing and post-processing EPW calculations
Add a description, image, and links to the quantum-espresso topic page so that developers can more easily learn about it.
To associate your repository with the quantum-espresso topic, visit your repo's landing page and select "manage topics."