Download and Install#

Compatibility of EPWpy#

EPWpy is tested and should work on Mac, Linux (centos > 7.0), and Windows > 10. EPWpy requires python >= 3.8. The packages which are essential for EPWpy functioning are

  • numpy

  • scipy

  • matplotlib

  • mp-api (optional)

  • mayavi (only if advanced visualization of wavefunctions is needed)

EPWpy installer installs these dependencies automatically.

To install EPWpy (Via pip)#

EPWpy is packaged to pypi and can be installed using pip installer. However, for using EPWpy one has to install EPW. Visit https://docs.epw-code.org/doc/DownloadAndInstall.html for info on installing EPW.

To install EPWpy:

pip install EPWpy-basic

To enable structure, wavefunction, and polaron visualization in EPWpy:

pip install EPWpy-basic[visualization]

To enable interface with Materials project in EPWpy:

pip install EPWpy-basic[materials-project]

To install EPWpy-1.0.0 (Reccommended)#

  1. Download version 1.0.0 of EPWpy. For this you can copy/paste the following on your terminal:

    wget https://gitlab.com/epwpy/epwpy/-/archive/epwpy-1.0.0/epwpy-epwpy-1.0.0.tar.gz

  2. Unpack EPWpy. This can be done by copy/pasting the following lines:

    tar -xvzf epwpy-1.0.tar.gz && cd epwpy

  3. EPWpy can be installed as a library and can be called in a python script or a Jupyter notebook. Install EPWpy:

    python setup.py install

  4. The test-suite should be included in the download. You can then go inside the test-suite and run tests to make sure that everything works.

    cd test-suite

    make run-tests-local

  5. In calculations involving EPWpy you will need to direct EPWpy to a location where QE and EPW executables are present. However, EPWpy can itself download and build QE+EPW. To use this feature use:

    python setup.py install --with-QE True --config <QE configuration> --cores <No. of cores>

  6. This will install QE+EPW in a folder called build inside the EPWpy folder. You will find executables inside:

    EPWpy/build/q-e/bin/

Video tutorial#

This video tutorial can also be found here: https://www.youtube.com/watch?v=q6kyn48KmgE&t=3s