quantum-espresso

There are 95 repositories under quantum-espresso topic.

  • pwproc

    Parsers for Quantum Espresso output files

    Language:Python1

  • QuantumESPRESSOParser.jl

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

    Language:Julia1

  • Quantum-Espresso-papercup

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

    Language:Python1

  • ejplugins

    parser plugins for the jsonextended package

    Language:Python1

  • crewp

    CrewP is creeping with IO of computational electronic structure packages.

    Language:Python1

  • qedepkgs

    Quantum espresso dependancy files for parallel computation.

  • Mala-Simulations

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

    Language:Jupyter Notebook

  • SuperConductive

    Analysis of superconductive materials

    Language:Jupyter Notebook

  • SSP-DFT

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

    Language:Python

  • pseudos

    All in one place to find various pseudopotentials.

    Language:TypeScript

  • q-e-workspace

    A Workspace for Quantum ESPRESSO

    Language:Python

  • koopmans-kcp

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

    Language:Fortran

  • MSE5720-HW

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

    Language:PostScript

  • quantum-espresso-projects

    A collection of all my personal Quantum Espresso projects

    Language:PostScript

  • ExpressCommands.jl

    The command-line interface of Express.jl

    Language:Julia

  • DFT

    This is where I upload basic DFT calculations I perform using Quantum Espresso and exciting. Nothing fancy.

    Language:Python

  • QuantumESPRESSOExpress.jl

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

    Language:Julia

  • group14-monolayer-abinitio

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

    Language:Shell

  • qe-docset-autobuild

    Autobuild script for QE-Docset.

    Language:Python

  • chem-cli

    Command Line Tool for quantum chemistry simulation package

    Language:Python

  • qetools

    Pre- and post-processing tools for Quantum Espresso

    Language:Python

  • qe-car_group_mirror

    Developer version of QE including SCAN functional support

    Language:Fortran