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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Feb 18, 2025 - Fortran
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quantum-espresso
Here are 98 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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Jan 20, 2025 - 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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Feb 15, 2025 - 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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Feb 19, 2025 - Fortran
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
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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Feb 14, 2025 - Shell
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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Jan 29, 2025 - Fortran
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
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Jan 3, 2025 - Julia
Python modules for electron–phonon models
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Feb 18, 2025 - Python
Interatomic potential creating using DFT training data.
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Oct 20, 2019 - Python
Visualization and editing of periodic molecular structure files.
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Dec 1, 2024 - C++
Real-time TDDFT for Quantum-Espresso
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Jun 22, 2023 - Fortran
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