Installation

Requirements

Optional:

  • pylibxc (Exchange-correlation functionals other than LDA)

  • pyFFTW (Fast Fourier Transform)

  • f90wrap (F90 to Python interface generator with derived type support)

  • mpi4py (MPI for python)

  • mpi4py-fft (Fast Fourier Transforms with MPI)

  • xmltodict (For UPF pseudopotential)

  • upf_to_json (For UPF pseudopotential)

  • QEpy (to use Quantum ESPRESSO as KS-DFT engine (others available upon request))

Installation from source

Git clone:

You can get the source from gitlab like this:

$ git clone https://gitlab.com/pavanello-research-group/edftpy
$ python setup.py install --user

Note

Because eDFTpy still under active development, non-backward-compatible changes can happen at any time. Please, clone the lastest release often.