MineralsCloud/QuantumESPRESSO.jl

This package could handle the interaction with Quantum ESPRESSO software

Language: Julia - Size: 926 KB - Last synced: 2 days ago - Pushed: 3 days ago - Stars: 1 - Forks: 0

MineralsCloud/Express.jl

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

Language: Julia - Size: 5.67 MB - Last synced: 3 days ago - Pushed: 3 days ago - Stars: 23 - Forks: 1

MineralsCloud/ExpressCommands.jl

The command-line interface of Express.jl

Language: Julia - Size: 590 KB - Last synced: 3 days ago - Pushed: 3 days ago - Stars: 0 - Forks: 0

MineralsCloud/QuantumESPRESSOParser.jl

Parses the input/output files of Quantum ESPRESSO to extract data

Language: Julia - Size: 1.53 MB - Last synced: 3 days ago - Pushed: 3 days ago - Stars: 1 - Forks: 0

MineralsCloud/QuantumESPRESSOCommands.jl

A Julia wrapper of Quantum ESPRESSO commands with configurations

Language: Julia - Size: 675 KB - Last synced: 3 days ago - Pushed: 3 days ago - Stars: 3 - Forks: 1

MineralsCloud/QuantumESPRESSOBase.jl

Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.

Language: Julia - Size: 1.93 MB - Last synced: 2 days ago - Pushed: 3 days ago - Stars: 13 - Forks: 0

MineralsCloud/QuantumESPRESSOExpress.jl

A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO

Language: Julia - Size: 783 KB - Last synced: 2 days ago - Pushed: 3 days ago - Stars: 0 - Forks: 0

pierrehirel/atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Language: Fortran - Size: 4.03 MB - Last synced: 4 days ago - Pushed: 4 days ago - Stars: 183 - Forks: 73

t3n0/qeflow

Very easy Quantum Espresso tool to automate workfows.

Language: Python - Size: 73.2 KB - Last synced: 5 days ago - Pushed: 5 days ago - Stars: 1 - Forks: 0

aiidalab/aiidalab-qe

AiiDAlab App for Quantum ESPRESSO

Language: Python - Size: 7.91 MB - Last synced: 4 days ago - Pushed: 4 days ago - Stars: 9 - Forks: 14

dceresoli/qe-gipaw

QE-GIPAW for Quantum-Espresso (official repository)

Language: Fortran - Size: 6.9 MB - Last synced: 7 days ago - Pushed: 7 days ago - Stars: 29 - Forks: 11

superstar54/aiida-bader

AiiDA plugin for Bader charge analysis

Language: Python - Size: 373 KB - Last synced: 10 days ago - Pushed: 11 days ago - Stars: 0 - Forks: 0

MineralsCloud/QuantumESPRESSOFormatter.jl

Format Quantum ESPRESSO input files

Language: Julia - Size: 259 KB - Last synced: 11 days ago - Pushed: 15 days ago - Stars: 1 - Forks: 0

bloodclaw2000/Mala-Simulations

Repository for codes using MachineLearning-DFT using MALA for Master in Nanoscience Materials Simulation Subject

Language: Jupyter Notebook - Size: 417 MB - Last synced: 12 days ago - Pushed: 13 days ago - Stars: 0 - Forks: 0

epfl-theos/koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

Language: Python - Size: 484 MB - Last synced: 14 days ago - Pushed: 14 days ago - Stars: 12 - Forks: 4

dalcorso/thermo_pw

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

Language: Fortran - Size: 107 MB - Last synced: 15 days ago - Pushed: 15 days ago - Stars: 48 - Forks: 18

janberges/elphmod

Python modules for electron–phonon models

Language: Python - Size: 1.79 MB - Last synced: 17 days ago - Pushed: 17 days ago - Stars: 27 - Forks: 8

aiidateam/aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

Language: Python - Size: 6.15 MB - Last synced: 28 days ago - Pushed: 28 days ago - Stars: 52 - Forks: 73

pranabdas/espresso

Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.

Language: Jupyter Notebook - Size: 51.2 MB - Last synced: 25 days ago - Pushed: 25 days ago - Stars: 84 - Forks: 36

band-unfolding/bandup

BandUP: Band Unfolding code for Plane-wave based calculations

Language: Fortran - Size: 22.6 MB - Last synced: 19 days ago - Pushed: about 3 years ago - Stars: 92 - Forks: 51

dlr-wf/Qiskit-Quantum-Espresso-Driver

Implements an interface between Quantum Espresso and Qiskit

Language: Jupyter Notebook - Size: 4.75 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 2 - Forks: 0

hfp/xconfigure

High-Performance configuration patterns and recipes.

Language: Shell - Size: 14.1 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 44 - Forks: 13

icme-ufabc/qeijo

Lightweight library to easily launch ab initio calculations with Quantum Espresso.

Language: Python - Size: 159 KB - Last synced: 29 days ago - Pushed: almost 3 years ago - Stars: 1 - Forks: 0

djordjepmihajlovic/SuperConductive

Analysis of superconductive materials

Language: Jupyter Notebook - Size: 1.59 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0

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.

Language: Fortran - Size: 763 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 535 - Forks: 270

costrouc/dftfit

Interatomic potential creating using DFT training data.

Language: Python - Size: 26.4 MB - Last synced: 16 days ago - Pushed: over 4 years ago - Stars: 26 - Forks: 10

marcoscaa/qe-car_group_mirror

Developer version of QE including SCAN functional support

Language: Fortran - Size: 44.7 MB - Last synced: 4 months ago - Pushed: over 4 years ago - Stars: 0 - Forks: 0

benwwalker1/SSP-DFT

A set of four quantum espresso simulation configurations to solve for various material/chemical properties.

Language: Python - Size: 107 MB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 0 - Forks: 0

pranabdas/pseudos

All in one place to find various pseudopotentials.

Language: TypeScript - Size: 151 MB - Last synced: 5 months ago - Pushed: 5 months ago - Stars: 0 - Forks: 0

aschankler/pwproc

Parsers for Quantum Espresso output files

Language: Python - Size: 186 KB - Last synced: 5 months ago - Pushed: 5 months ago - Stars: 1 - Forks: 0

condmatr/ElphonPy

Python Interface for Quantum Espresso and EPW codes.

Language: Python - Size: 166 KB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 7 - Forks: 3

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.

Language: Python - Size: 21.6 MB - Last synced: 4 months ago - Pushed: 9 months ago - Stars: 57 - Forks: 9

twhughes/TD-DFT

Time-dependent density functional theory post-processing scripts for Quantum Espresso & ce-tddft output files

Language: Fortran - Size: 286 KB - Last synced: 5 months ago - Pushed: over 5 years ago - Stars: 7 - Forks: 3

nguyen-group/QERaman

A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO

Language: Fortran - Size: 1.48 MB - Last synced: 7 months ago - Pushed: 7 months ago - Stars: 8 - Forks: 1

sgsaenger/vipster

Visualization and editing of periodic molecular structure files.

Language: C++ - Size: 11.9 MB - Last synced: 24 days ago - Pushed: 5 months ago - Stars: 21 - Forks: 7

Augusto-de-Lelis-Araujo/DFT2kp-effective-kp-models

Calculates kp matrix elements using the DFT / Quantum Espresso eigenstates.

Language: Python - Size: 159 MB - Last synced: 7 months ago - Pushed: 7 months ago - Stars: 0 - Forks: 0

Augusto-de-Lelis-Araujo/VASProcar-Python-tools-for-DFT-calculations

Python 3 code for extracting information and results from the following VASP output files (CONTCAR, KPOINTS, OUTCAR, PROCAR, DOSCAR, LOCPOT, PARCHG and vasprun.xml) or QE output files (scf.in, scf.out, nscf.in, nscf.out, bands.in, bands.out, projwfc.in, projwfc.out, "filband", "filproj".projwfc_up and "filpdos".pdos_atm#_wfc).

Language: Python - Size: 267 MB - Last synced: 6 months ago - Pushed: 6 months ago - Stars: 5 - Forks: 3

rpadhikari/sqs2QE_VASP

Converts bestsqs.out generated by mcsqs of ATAT package to Quantum-Espresso and VASP format.

Language: Shell - Size: 20.5 KB - Last synced: 7 months ago - Pushed: about 2 years ago - Stars: 6 - Forks: 5

fspiga/qe-gpu

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

Language: Fortran - Size: 163 MB - Last synced: 7 months ago - Pushed: over 4 years ago - Stars: 53 - Forks: 20

Pantha-Sarker/Nanogenerator

This repository contains several ground state Density Functional Theory (DFT) calculations within the framework of Quantum Espresso of various bi-layers of 2D Transition Metal Dichalcogenides as their potential use as nano energy generators along with their electronic structures and structural stability calculations.

Language: Shell - Size: 6.55 MB - Last synced: 7 months ago - Pushed: over 3 years ago - Stars: 1 - Forks: 1

pipidog/ONCVPSP

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

Language: Python - Size: 21.6 MB - Last synced: 7 months ago - Pushed: over 4 years ago - Stars: 56 - Forks: 43

pipidog/DFTtoolbox

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

Language: Python - Size: 21 MB - Last synced: 7 months ago - Pushed: 9 months ago - Stars: 35 - Forks: 16

dceresoli/ce-tddft

Real-time TDDFT for Quantum-Espresso

Language: Fortran - Size: 3.71 MB - Last synced: 2 months ago - Pushed: 11 months ago - Stars: 19 - Forks: 13

dalcorso/pslibrary

A library of ultrasoft and PAW pseudopotentials

Language: Shell - Size: 320 KB - Last synced: 7 months ago - Pushed: over 1 year ago - Stars: 66 - Forks: 16

sedaoturak/Quantum_Espresso_Colab

This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

Language: Jupyter Notebook - Size: 1.49 MB - Last synced: 6 months ago - Pushed: 6 months ago - Stars: 3 - Forks: 2

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.

Language: Roff - Size: 34.7 MB - Last synced: 8 months ago - Pushed: 8 months ago - Stars: 20 - Forks: 13

MineralsCloud/EPAW

A code for evolutionary optimization of PAW datasets especially for high-pressure applications

Language: Fortran - Size: 76.2 KB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 5 - Forks: 1

maulanaibrohim/espressoin

Espressoin - Comprehensive tutorial for Quantum Espresso, provided in Bahasa Indonesia.

Language: JavaScript - Size: 2.29 MB - Last synced: 4 months ago - Pushed: 9 months ago - Stars: 1 - Forks: 0

chrisjsewell/ejplugins

parser plugins for the jsonextended package

Language: Python - Size: 83.1 MB - Last synced: 10 months ago - Pushed: about 5 years ago - Stars: 1 - Forks: 0

arkavo/Band-Optimizer

Language: Gnuplot - Size: 139 MB - Last synced: 10 months ago - Pushed: about 2 years ago - Stars: 1 - Forks: 0

chazeon/Quantum-Espresso-papercup

A wrapper for Quantum Espresso input and XML output (6.2) in early stages.

Language: Python - Size: 6.84 KB - Last synced: 10 months ago - Pushed: about 6 years ago - Stars: 1 - Forks: 0

chazeon/qe-docset-autobuild

Autobuild script for QE-Docset.

Language: Python - Size: 3.91 KB - Last synced: 10 months ago - Pushed: almost 6 years ago - Stars: 0 - Forks: 0

chazeon/qe-docset

Dash docset generator for Quantum ESPRESSO.

Language: Python - Size: 2.65 MB - Last synced: 10 months ago - Pushed: about 2 years ago - Stars: 5 - Forks: 0

cohsh/qeinput

Python Package for automatic generation of Quantum ESPRESSO input files

Language: Python - Size: 40 KB - Last synced: 10 months ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

smfarzaneh/group14-monolayer-abinitio

Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO

Language: Shell - Size: 8.66 MB - Last synced: 10 months ago - Pushed: over 3 years ago - Stars: 0 - Forks: 0

smfarzaneh/topological-insulator-spin-hall

Ab initio calculation of the spin Hall conductivity in topological insulators using Quantum ESPRESSO and Wannier90 codes.

Language: Shell - Size: 9.5 MB - Last synced: 10 months ago - Pushed: almost 4 years ago - Stars: 0 - Forks: 0

tilde-lab/tilde 📦

Materials informatics framework for ab initio data repositories

Language: Python - Size: 56 MB - Last synced: 10 days ago - Pushed: almost 2 years ago - Stars: 18 - Forks: 4

vasilsaroka/QEskillbox

Automate Quantum Espresso routines

Language: Python - Size: 92.8 KB - Last synced: 11 months ago - Pushed: 11 months ago - Stars: 0 - Forks: 0

tilaskabengele/BiCrystal

BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.

Language: Python - Size: 401 KB - Last synced: 12 months ago - Pushed: 12 months ago - Stars: 11 - Forks: 2

yw-fang/phtools

Tools for the visualization of phonon results

Language: Python - Size: 195 KB - Last synced: 12 months ago - Pushed: 12 months ago - Stars: 2 - Forks: 1

superstar54/xespresso

Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).

Language: HTML - Size: 107 MB - Last synced: 29 days ago - Pushed: 10 months ago - Stars: 10 - Forks: 7

MineralsCloud/qe-demystify

Demystify the undocumented Quantum ESPRESSO input/output

Size: 26.4 KB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 12 - Forks: 2

quantumVITAS/quantumVITAS

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

Language: Java - Size: 6.08 MB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 53 - Forks: 9

JannickWeisshaupt/OpenDFT

Open source graphical interface to various DFT/Quantum chemistry codes

Language: Python - Size: 176 MB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 17 - Forks: 5

cohsh/q-e-template

My template of Quantum ESPRESSO

Language: Python - Size: 14.6 KB - Last synced: 10 months ago - Pushed: about 1 year ago - Stars: 0 - Forks: 0

rnels12/VASP2QE

converts a VASP POSCAR to a Quantum ESPRESSO input file

Language: C++ - Size: 28.3 KB - Last synced: about 1 year ago - Pushed: almost 4 years ago - Stars: 0 - Forks: 2

nissy-dev/chem-cli 📦

Command Line Tool for quantum chemistry simulation package

Language: Python - Size: 1.07 MB - Last synced: about 1 year ago - Pushed: over 5 years ago - Stars: 0 - Forks: 0

alesgenova/pbcpy 📦

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

Language: Python - Size: 22.5 MB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 19 - Forks: 1

anoopkcn/mse 📦

Materials Simulation Environment

Language: JavaScript - Size: 1.42 MB - Last synced: 19 days ago - Pushed: almost 4 years ago - Stars: 1 - Forks: 0

jeffrichardchemistry/spyn

A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.

Language: Python - Size: 88.3 MB - Last synced: 7 months ago - Pushed: over 2 years ago - Stars: 5 - Forks: 0

noemas/epwgen

script to generate input files for EPW

Language: Python - Size: 698 KB - Last synced: 4 months ago - Pushed: over 4 years ago - Stars: 3 - Forks: 3

pyiron-dev/pyiron-quantum-espresso

quantum espresso interface for pyiron based on ase

Language: Jupyter Notebook - Size: 621 KB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 3 - Forks: 0

epfl-theos/koopmans-qe-utils

Utilities related to running Koopmans-compliant functionals with Quantum ESPRESSO

Language: Fortran - Size: 72.3 KB - Last synced: about 1 month ago - Pushed: over 1 year ago - Stars: 2 - Forks: 0

yw-fang/epwtools

Epwtools: a toolkit for pre-processing and post-processing EPW calculations

Language: Python - Size: 56.6 KB - Last synced: about 1 year ago - Pushed: about 3 years ago - Stars: 3 - Forks: 1

yw-fang/QE-PlotPhonon-toolkit

Compatible with Quantum Espresso-5.4.0.

Language: Gnuplot - Size: 8.77 MB - Last synced: about 1 year ago - Pushed: almost 4 years ago - Stars: 6 - Forks: 0

cndaqiang/ONCVPSP_LDA Fork of pipidog/ONCVPSP

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

Language: Python - Size: 116 MB - Last synced: about 1 year ago - Pushed: about 2 years ago - Stars: 1 - Forks: 2

rajeshprasanth/kpath

Python script for generating points of high symmetry in band structure calculation. Currently this code supports Quantum Espresso

Language: Gnuplot - Size: 13.1 MB - Last synced: 11 months ago - Pushed: almost 5 years ago - Stars: 2 - Forks: 1

sevyharris/adlib

Using Quantum Espresso and ase to compute the binding energy of adsorbates on metals

Language: Python - Size: 1.46 MB - Last synced: about 1 year ago - Pushed: about 2 years ago - Stars: 1 - Forks: 1

epfl-theos/koopmans-kcp

Implementation of Koopmans functionals with full orbital optimization in Quantum ESPRESSO v4.1

Language: Fortran - Size: 311 MB - Last synced: about 1 month ago - Pushed: 3 months ago - Stars: 0 - Forks: 0

28shambhavi/Quantum-Espresso-DOP

Calculation of properties of metals, Silicon and Graphenes, using density function theory in Quantum Espresso

Language: PostScript - Size: 19.3 MB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 4 - Forks: 3

hirtanak/cyclecloud-QCMD

cae azure cyclecloud QE MD

Language: Python - Size: 34.2 MB - Last synced: 11 months ago - Pushed: almost 2 years ago - Stars: 1 - Forks: 0

hanfengzhai/MSE5720-HW

Homework files & data for Computational Materials Sciences (MSE 5720).

Language: PostScript - Size: 54.4 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 0 - Forks: 0

rohkeaID/elk-w90-improved

An interface for ELK-Wannier90 calculations

Language: Fortran - Size: 7.03 MB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 13 - Forks: 7

rashidrafeek/Quantum-ESPRESSO-scripts

Python scripts to postprocess Quantum Espresso calclations.

Language: Python - Size: 26.4 KB - Last synced: about 1 year ago - Pushed: about 4 years ago - Stars: 10 - Forks: 4

faustival/crewp

CrewP is creeping with IO of computational electronic structure packages.

Language: Python - Size: 187 KB - Last synced: about 1 year ago - Pushed: about 3 years ago - Stars: 1 - Forks: 2

rajeshprasanth/espresso-automation-scripts

Scripts for Quantum Espresso Automation

Language: Jupyter Notebook - Size: 347 KB - Last synced: 11 months ago - Pushed: over 2 years ago - Stars: 6 - Forks: 3

MineralsCloud/Pseudopotentials.jl

A Julia package that provides operations of a database with pseudopotential datasets

Language: Julia - Size: 621 KB - Last synced: 11 days ago - Pushed: almost 2 years ago - Stars: 1 - Forks: 0

rnels12/LOBSTERWF2XSF

generates xsf-format files from lobster 3D-wavefunctions files

Language: C++ - Size: 1.95 KB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 3 - Forks: 0

sorousht/awesome-qe

A curated list of delightful Quantum ESPRESSO resources and tools

Size: 0 Bytes - Last synced: 2 days ago - Pushed: almost 7 years ago - Stars: 5 - Forks: 0