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Top 8 quantum-espresso open source projects

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

✭ 18

python science chemistry physics quantum-espresso grids material-science periodic-boundary-conditions

thermo pw

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

✭ 34

fortran shell Roff density-functional-theory materials-science quantum-espresso

qe-gpu

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

✭ 50

fortran c gpu nvidia density-functional-theory quantum-espresso cuda-fortran material-science pgi gpu-support plane-waves qe-gpu

qe-gipaw

QE-GIPAW for Quantum-Espresso (official repository)

✭ 19

fortran python shell density-functional-theory nmr quantum-espresso spectroscopy qe-gipaw nmr-shielding-tensors

quantumVITAS

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

✭ 52

java javafx quantum-espresso graphical-user-interface ab-initio-simulations

tilde

Materials informatics framework for ab initio data repositories

✭ 19

python HTML shell materials vasp crystallography crystal-structure materials-science ab-initio materials-informatics quantum-espresso

elphmod

Python modules for electron–phonon models

✭ 20

python electron-phonon quantum-espresso wannier90 epw

xconfigure

High-Performance configuration patterns and recipes.

✭ 42

shell Makefile package-manager build recipe intel libint compile libxc quantum-espresso configure cp2k elpa hpc-applications libxsmm

1-8 of 8 quantum-espresso projects