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

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.

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

The official AiiDA plugin for Quantum ESPRESSO

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

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

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

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

Interatomic potential creating using DFT training data.

Visualization and editing of periodic molecular structure files.

AiiDAlab App for Quantum ESPRESSO

Real-time TDDFT for Quantum-Espresso

Python scripts to postprocess Quantum Espresso calclations.

Open source graphical interface to various DFT/Quantum chemistry codes

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

A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO

Materials informatics framework for ab initio data repositories

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).

This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

An interface for ELK-Wannier90 calculations