qepy 0.0.1

QEpy: Quantum ESPRESSO Python interface

QEpy - Quantum ESPRESSO in Python

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

Contributors and funding

• The Quantum-Multiscale collaboration
• Main author: Xuecheng Shao (Rutgers)
• Oliviero Andreussi (UNT), Davide Ceresoli (CNR, Italy), Matthew Truscott (UNT), Andrew Baczewski (Sandia), Quinn Campbell (Sandia), Michele Pavanello (Rutgers)

Thanks to ...

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

Requirements

• Python (>=3.7)
• NumPy (>=1.18.0)
• f90wrap (>=0.2.8)
• Quantum ESPRESSO (=6.5)
• Compiler (GNU(Recommended) or Intel)

Install

• QE

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

  ./configure CFLAGS=-fPIC FFLAGS=-fPIC try_foxflags=-fPIC MPIF90=mpif90
  

  Intel compiler:

  ./configure CFLAGS=-fPIC FFLAGS=-fPIC try_foxflags=-fPIC MPIF90=mpiifort
  

  • make pw or make pwlibs.

• QEpy

  git clone --recurse-submodules https://gitlab.com/shaoxc/qepy.git
  qedir=${QE} oldxml=yes ldau=yes tddft=yes python -m pip install -U ./qepy
  

Manual and Tutorials

See QEpy's website for details.