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
withpython -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.