quantum-espresso
There are 95 repositories under quantum-espresso topic.
QEF/q-e
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
pranabdas/espresso
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
band-unfolding/bandup
BandUP: Band Unfolding code for Plane-wave based calculations
dalcorso/pslibrary
A library of ultrasoft and PAW pseudopotentials
pipidog/ONCVPSP
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
quantumVITAS/quantumVITAS
Quantum Visualization Interacting Toolkit for Ab-initio Simulations
elcorto/pwtools
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.
fspiga/qe-gpu
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
aiidateam/aiida-quantumespresso
The official AiiDA plugin for Quantum ESPRESSO
dalcorso/thermo_pw
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
nguyen-group/QE-SSP
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.
hfp/xconfigure
High-Performance configuration patterns and recipes.
pipidog/DFTtoolbox
A toolbox for quickly build inputs and analyze results of DFT codes
dceresoli/qe-gipaw
QE-GIPAW for Quantum-Espresso (official repository)
janberges/elphmod
Python modules for electron–phonon models
costrouc/dftfit
Interatomic potential creating using DFT training data.
MineralsCloud/Express.jl
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
sgsaenger/vipster
Visualization and editing of periodic molecular structure files.
dceresoli/ce-tddft
Real-time TDDFT for Quantum-Espresso
alesgenova/pbcpy
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
JannickWeisshaupt/OpenDFT
Open source graphical interface to various DFT/Quantum chemistry codes
rashidrafeek/Quantum-ESPRESSO-scripts
Python scripts to postprocess Quantum Espresso calclations.
tilde-lab/tilde
Materials informatics framework for ab initio data repositories
rohkeaID/elk-w90-improved
An interface for ELK-Wannier90 calculations
epfl-theos/koopmans
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
MineralsCloud/QuantumESPRESSOBase.jl
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
aiidalab/aiidalab-qe
AiiDAlab App for Quantum ESPRESSO
nguyen-group/QERaman
A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO
superstar54/xespresso
Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).
tilaskabengele/BiCrystal
BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
MineralsCloud/qe-demystify
Demystify the undocumented Quantum ESPRESSO input/output
cndaqiang/ONCVPSP_LDA
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
sedaoturak/Quantum_Espresso_Colab
This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
condmatr/ElphonPy
Python Interface for Quantum Espresso and EPW codes.
rajeshprasanth/espresso-automation-scripts
Scripts for Quantum Espresso Automation