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QEpy: Quantum ESPRESSO Python interface

Project description

QEpy - Quantum ESPRESSO in Python

QEpy turns Quantum ESPRESSO (QE) into a Python DFT engine for nonstandard workflows.

Contributors and funding

Thanks to ...

  • The Quantum ESPRESSO developers for the QE codebase
  • NSF for funding the Quantum-Multiscale collaboration

Requirements

Installation

Pip

Using pip can easy install the release version (serial) of QEpy from PyPI.

python -m pip install qepy

Source

  • QE

    All source codes should be compiled with the -fPIC compuiler option. Add -fPIC to the configuration options. E.g.,

    ./configure CFLAGS=-fPIC FFLAGS=-fPIC try_foxflags=-fPIC
     make all
     export qedir=`pwd`
    
  • QEpy

    git clone --recurse-submodules https://gitlab.com/shaoxc/qepy.git
    python -m pip install -U ./qepy
    

Manual and Tutorials

See QEpy's website for details.

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