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

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

EPWpy installer insalls these dependencies automatically.

To install EPWpy-1.0

1. Download version 1.0 of EPWpy. For this you can copy/paste the following on your terminal:

wget https://gitlab.com/epwpy/epwpy/-/archive/epwpy-1.0/epwpy-1.0.tar.gz

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

tar -xvzf epwpy-1.0.tar.gz && cd q-e-qe-7.3

  1. 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

  1. 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 <QE configuration>

  1. 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=7jZ-C5FNfgU