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.

Step by Step Installation

Pavanello Reseach Group has developed and step by step installation guide which has the goal to help the new or non-experienced users with the installation of eDFTpy package tested in Ubuntu/Debian and CentOS/RedHat based systems.

Would you like to check the installation guide? Click Here