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quantum-espresso

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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.

quantum-espresso

UpdatedFeb 18, 2025
Fortran

pierrehirel /atomsk

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

UpdatedMar 26, 2025
Fortran

pranabdas /espresso

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

UpdatedFeb 15, 2025
Jupyter Notebook

band-unfolding /bandup

BandUP: Band Unfolding code for Plane-wave based calculations

python fortran vasp band-structure scientific-computing quantum-espresso abinit band-unfolding plane-wave castep

UpdatedApr 13, 2021
Fortran

pipidog /ONCVPSP

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

density-functional-theory quantum-espresso pseudopotentials norm-conversing

UpdatedJan 21, 2020
Python

dalcorso /pslibrary

A library of ultrasoft and PAW pseudopotentials

density-functional-theory quantum-espresso pseudopotentials

UpdatedSep 16, 2022
Shell

quantumVITAS /quantumVITAS

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

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

UpdatedDec 7, 2020
Java

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.

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

UpdatedJul 30, 2024
Python

aiidateam /aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

aiida quantum-espresso

UpdatedMar 28, 2025
Python

fspiga /qe-gpu

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

UpdatedJan 29, 2020
Fortran

QE-SSP

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.

density-functional-theory solid-state-physics quantum-espresso wannier90 first-principles-calculations quantum-espresso-tutorial

UpdatedOct 25, 2024
Roff

dalcorso /thermo_pw

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

density-functional-theory materials-science quantum-espresso

UpdatedMar 14, 2025
Fortran

hfp /xconfigure

High-Performance configuration patterns and recipes.

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

UpdatedMar 26, 2025
Shell

pipidog /DFTtoolbox

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

elk toolbox density-functional-theory quantum-espresso abinit postprocess

UpdatedAug 23, 2023
Python

dceresoli /qe-gipaw

QE-GIPAW for Quantum-Espresso (official repository)

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

UpdatedMar 26, 2025
Fortran

elphmod

janberges /elphmod

Python modules for electron–phonon models

electron-phonon quantum-espresso wannier90 epw

UpdatedMar 27, 2025
Python

MineralsCloud /Express.jl

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

physics geophysics materials-science quantum-espresso workflows julia-package abinitio-simulations

UpdatedJan 3, 2025
Julia

costrouc /dftfit

Interatomic potential creating using DFT training data.

dft vasp lammps global-optimization quantum-espresso md

UpdatedOct 20, 2019
Python

sgsaenger /vipster

Visualization and editing of periodic molecular structure files.

visualization python atom gui molecule emscripten cpp17 lammps quantum-espresso xyz pwscf cpmd

UpdatedMar 2, 2025
C++

dceresoli /ce-tddft

Real-time TDDFT for Quantum-Espresso

dft fortran quantum-mechanics quantum-espresso tddft quantum-dynamics

UpdatedJun 22, 2023
Fortran

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