Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.

BandUP: Band Unfolding code for Plane-wave based calculations

A library of ultrasoft and PAW pseudopotentials

Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

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.

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

The official AiiDA plugin for Quantum ESPRESSO

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

This repository contains example codes for the book: Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York, 372 Pages (2022) by N. T. Hung, A. R. T. Nugraha and R. Saito.

High-Performance configuration patterns and recipes.

A toolbox for quickly build inputs and analyze results of DFT codes

QE-GIPAW for Quantum-Espresso (official repository)

Python modules for electron–phonon models

Interatomic potential creating using DFT training data.

Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community

Real-time TDDFT for Quantum-Espresso

Visualization and editing of periodic molecular structure files.