Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
-
Updated
Jan 21, 2020 - Python
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
A toolbox for quickly build inputs and analyze results of DFT codes
Python modules for electron–phonon models
Interatomic potential creating using DFT training data.
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
Materials informatics framework for ab initio data repositories
Open source graphical interface to various DFT/Quantum chemistry codes
Python scripts to postprocess Quantum Espresso calclations.
BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
Python Interface for Quantum Espresso and EPW codes.
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.
Dash docset generator for Quantum ESPRESSO.
Epwtools: a toolkit for pre-processing and post-processing EPW calculations
Calculates kp matrix elements using the DFT / Quantum Espresso eigenstates.
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."