quantum-espresso 开源项目推荐（175 个）

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.

dalcorso /pslibrary

A library of ultrasoft and PAW pseudopotentials

band-unfolding /bandup

BandUP: Band Unfolding code for Plane-wave based calculations

nguyen-group /QE-SSP

此存储库包含该书的示例代码：Quantum ESPITO Course for Solid State Physics，Jenny Stanford Publishing，纽约，372 Pages（2022）作者：N。T. Hung，A. R. T. Nugraha和R.斋藤。

pipidog /ONCVPSP

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

aiidateam /aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

QMatSuite /QMatSuite

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

dalcorso /thermo_pw

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

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

aiidalab /aiidalab-qe

AiiDAlab App for Quantum ESPRESSO

sgsaenger /vipster

Visualization and editing of periodic molecular structure files.

MineralsCloud /Express.jl

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

costrouc /dftfit

Interatomic potential creating using DFT training data.