A wrapper for Quantum Espresso input and XML output (6.2) in early stages.
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Updated
Apr 4, 2018 - Python
A wrapper for Quantum Espresso input and XML output (6.2) in early stages.
Pre- and post-processing tools for Quantum Espresso
Autobuild script for QE-Docset.
Command Line Tool for quantum chemistry simulation package
parser plugins for the jsonextended package
Interatomic potential creating using DFT training data.
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
Python scripts to postprocess Quantum Espresso calclations.
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
Epwtools: a toolkit for pre-processing and post-processing EPW calculations
CrewP is creeping with IO of computational electronic structure packages.
This is where I upload basic DFT calculations I perform using Quantum Espresso and exciting. Nothing fancy.
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.
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
Dash docset generator for Quantum ESPRESSO.
Using Quantum Espresso and ase to compute the binding energy of adsorbates on metals
cae azure cyclecloud QE MD
Materials informatics framework for ab initio data repositories
Open source graphical interface to various DFT/Quantum chemistry codes
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