Quantum Espresso Python Packages

aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

13K 83 101

atomistics

Interfaces for atomistic simulation codes and workflows

4K 10 4

aiida-bader

Collections of node-based workflow created using aiida-workgraph.

3K 2 1

aiidalab-qe-wannier90

Web GUI for Quantum ESPRESSO and Wannier90 calculations in AiiDA.

2K 0 5

aiida-qe-xspec

An AiiDA plugin designed for core-level spectroscopy calculations using Quantum ESPRESSO

1K 0 2

aiidalab-qe

AiiDAlab App for Quantum ESPRESSO

926 29 23

dftfit

Ab-Initio Molecular Dynamics Potential Development

828 28 9

elphmod

Python modules for electron–phonon models

823 38 9

dfttoolbox

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

525 45 19

xespresso

Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).

348 17 9

qmatsuite

QMatSuite calculation backend and automation toolkit for Quantum ESPRESSO and related engines.

320 77 13

vipster

Visualization and editing of periodic molecular structure files.

310 28 7

aiida-quantumespresso-test

The official AiiDA plugin for Quantum ESPRESSO

209 83 101

qeview

Quantum Espresso Analysis and Visualization Tool

205 3 0

koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

203 17 7

tilde

Materials informatics framework for ab initio data repositories

101 18 4

qeijo

Lightweight library to easily launch ab initio calculations with Quantum Espresso.

48 1 0