quantum-espresso

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

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

High-Performance configuration patterns and recipes.

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

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.

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

Materials informatics framework for ab initio data repositories

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

Interatomic potential creating using DFT training data.

QE-GIPAW for Quantum-Espresso (official repository)

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

Real-time TDDFT for Quantum-Espresso

Open source graphical interface to various DFT/Quantum chemistry codes

An interface for ELK-Wannier90 calculations

Demystify the undocumented Quantum ESPRESSO input/output

Visualization and editing of periodic molecular structure files.

Python modules to handle electron-phonon models

Python scripts to postprocess Quantum Espresso calclations.

Scripts for Quantum Espresso Automation

Dash docset generator for Quantum ESPRESSO.

Time-dependent density functional theory post-processing scripts for Quantum Espresso & ce-tddft output files

A curated list of delightful Quantum ESPRESSO resources and tools

BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.

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.

script to generate input files for EPW

A python package to help with quantum espresso calculations. Prepares inputs, parses outputs, performs analysis.