quantumespresso

There are 8 repositories under quantumespresso topic.

  • Fermi-Dirac/biscotti

    A python package to help with quantum espresso calculations. Prepares inputs, parses outputs, performs analysis.

    Language:HTML4100

  • shpc-iau/Singularity-QuantumEspresso

    Singularity container of QuantumEspresso 5.4 on CentOS 7, compiled using Intel Compilers and Intel MPI

    4300

  • niklundgren/spanners

    Computational Chemistry tools for my PhD

    Language:Jupyter Notebook3100

  • NabKh/Basin_Hopping-QE

    Basin-Hopping Monte Carlo (BHMC) algorithm coupled with density functional theory (Quantum espresso) package for unbiased global optimization of clusters and nanoparticles

    Language:Python1101

  • clovisguerim/Quantum-Espresso-Scripts

    Here some scripts that was helpfull to deal with Quantum Espresso routines during my PhD. Some of those are made to work in LNCC (National Laboratory of Scientific Computing) architeture, a HCP with SLURM orchestration engine and some partitions used in it.

    Language:Python0100

  • danieltoby7/QEResearch

    Multipurpose Quantum Espresso Research.

    0100
  • QE-Ibero-fcs

    fcs281/QE-Ibero-fcs

    Guía de instalación y ejemplos de uso de Quantum Espresso. Felipe Cervantes Sodi. Septiembre 2018- agosto 2019

    Language:Jupyter Notebook0100

  • tuypoa/UnitCell4qe

    best way to fit a molecular structure in unit cell for first run on Quantum Espresso

    Language:Java0100