Command Line Tool for quantum chemistry simulation package
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Updated
Oct 5, 2018 - Python
Command Line Tool for quantum chemistry simulation package
parser plugins for the jsonextended package
Lightweight library to easily launch ab initio calculations with Quantum Espresso.
A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.
A set of four quantum espresso simulation configurations to solve for various material/chemical properties.
Automatic Generation of Quantum ESPRESSO Input Files
Dash docset generator for Quantum ESPRESSO.
cae azure cyclecloud QE MD
Very easy Quantum Espresso tool to automate workfows.
AiiDA plugin for Bader charge analysis
Pre- and post-processing tools for Quantum Espresso
Autobuild script for QE-Docset.
Automate Quantum Espresso routines
A wrapper for Quantum Espresso input and XML output (6.2) in early stages.
Epwtools: a toolkit for pre-processing and post-processing EPW calculations
This is where I upload basic DFT calculations I perform using Quantum Espresso and exciting. Nothing fancy.
Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy
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