Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
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Oct 21, 2024 - Fortran
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quantum-espresso
Here are 95 public repositories matching this topic...
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
gulp
open-source
science
cheminformatics
vasp
atomic-design
lammps
cif
physics-simulation
materials-science
ab-initio
quantum-espresso
file-conversion
atomistic-simulations
siesta
dislocation
polycrystal
atomeye
ovito
crystal-builder
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Oct 23, 2024 - Fortran
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
tutorial
dft
hpc
density-functional-theory
high-performance-computing
quantum-espresso
materials-modelling
first-principles-calculations
wannier
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Nov 17, 2024 - Jupyter Notebook
BandUP: Band Unfolding code for Plane-wave based calculations
python
fortran
vasp
band-structure
scientific-computing
quantum-espresso
abinit
band-unfolding
plane-wave
castep
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Apr 13, 2021 - Fortran
A library of ultrasoft and PAW pseudopotentials
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Sep 16, 2022 - Shell
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
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Jan 21, 2020 - Python
Quantum Visualization Interacting Toolkit for Ab-initio Simulations
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Dec 7, 2020 - Java
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.
python
sqlite
molecular-dynamics
lammps
preprocessing
quantum-espresso
polynomial-regression
cp2k
multivariate-regression
radial-basis-function
kernel-regression
postprocessing
radial-distribution-function
ase
parameter-sweep
kernel-ridge-regression
quasi-harmonic-approximation
cpmd
radial-pair-correlation-function
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Jul 30, 2024 - Python
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
gpu
nvidia
density-functional-theory
quantum-espresso
cuda-fortran
material-science
pgi
gpu-support
plane-waves
qe-gpu
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Jan 29, 2020 - Fortran
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
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Nov 8, 2024 - Fortran
High-Performance configuration patterns and recipes.
package-manager
build
recipe
intel
libint
compile
libxc
quantum-espresso
configure
cp2k
elpa
hpc-applications
libxsmm
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Nov 14, 2024 - Shell
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.
density-functional-theory
solid-state-physics
quantum-espresso
wannier90
first-principles-calculations
quantum-espresso-tutorial
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Oct 25, 2024 - Roff
A toolbox for quickly build inputs and analyze results of DFT codes
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Aug 23, 2023 - Python
QE-GIPAW for Quantum-Espresso (official repository)
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Nov 7, 2024 - Fortran
Python modules for electron–phonon models
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Nov 12, 2024 - Python
Interatomic potential creating using DFT training data.
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Oct 20, 2019 - Python
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
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Nov 15, 2024 - Julia
Real-time TDDFT for Quantum-Espresso
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Jun 22, 2023 - Fortran
Visualization and editing of periodic molecular structure files.
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Nov 17, 2024 - C++
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