Installation

Requirements

Optional:

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

  • pyFFTW (for Fast Fourier Transform)

  • upf_to_json (For UPF pseudopotential)

  • mpi4py (MPI for python)

  • mpi4py-fft (Fast Fourier Transforms with MPI)

Installation with pip

Using pip can easy install the release version of DFTpy from PyPI:

$ python -m pip install dftpy

Installation from source

You can get the source from github.:

$ git clone git@github.com:Quantum-MultiScale/DFTpy.git
$ python -m pip install ./dftpy

Or in one line:

$ python -m pip install git+git@github.com:Quantum-MultiScale/DFTpy.git

You also can install all the optional packages with:

$ python -m pip install ./dftpy[all]

Note

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