Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
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Updated
May 8, 2024 - Fortran
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 -
BandUP: Band Unfolding code for Plane-wave based calculations
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
A toolbox for quickly build inputs and analyze results of DFT codes
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.
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
A library of ultrasoft and PAW pseudopotentials
Real-time TDDFT for Quantum-Espresso
High-Performance configuration patterns and recipes.
QE-GIPAW for Quantum-Espresso (official repository)
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.
Interatomic potential creating using DFT training data.
Python modules for electron–phonon models
Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).
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