Installation

Requirements

Optional:

  • pylibxc (for using exchange-correlation functionals other than LDA)

  • pyFFTW (for Fast Fourier Transform)

  • ASE (for dealing with structures, dynamics, and more)

  • xmltodict (For UPF pseudopotential)

  • upf_to_json (For UPF pseudopotential)

  • mpi4py (MPI for python)

  • mpi4py-fft (Fast Fourier Transforms with MPI)

Installation from source

You can get the source from gitlab.

Git clone:

Environment

Add dftpy/src to your PYTHONPATH environment variable.

Installation

Alternatively, you can install DFTpy with python -m pip install .

You also can install all the optional packages with python -m pip install .[all]

Note

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