Installation

Requirements

• Python 3.6 or newer

• NumPy 1.8.0 or newer

• SciPy 0.18 or newer

• DFTpy latest

• ASE 3.21.1 or newer

• pylibxc (Exchange-correlation functionals)

• mpi4py 3.0.2 or newer (MPI for python)

• mpi4py-fft 2.0.4 or newer (Fast Fourier Transforms with MPI)

• xmltodict (For UPF pseudopotential (new version))

• upf_to_json (For UPF pseudopotential)

Optional:

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

• pyFFTW (Fast Fourier Transform)

Installation from source

Git:

You can get the source from gitlab like this:

$ git clone https://gitlab.com/pavanello-research-group/edftpy.git
$ python -m pip install ./edftpy

or simpler:

$ python -m pip install git+https://gitlab.com/pavanello-research-group/edftpy.git

Note

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