Open-science photoionization calculations with ePolyScat (ePS), ePSproc and ePSdata

[From the abstract - see PDF for more details & references]

In this tutorial I will (briefly) introduce a set of tools and resources for ab initio photoionization calculations, based on the ePolyScat (ePS) suite [1-3]. The tutorial will provide an overview of the toolchain, including some background theory, a basic introduction to using ePS, exploring and working with ePS outputs, further processing with ePSproc [4, 5], and the nascent calculation library ePSdata [6].

Notes

- these are slides as presented to PULSE, May 2020. Video might follow...

- Links and some content may change in future, but will be accessible via ePSproc documentation at https://epsproc.readthedocs.io. (Currently at https://epsproc.readthedocs.io/en/latest/ePS_ePSproc_tutorial/ePS_tutorial_080520.html)

- Please make comments/suggestions via the source notebook on Github, available at https://github.com/phockett/ePSproc (or navigate via the docs page above and click the "edit on Github" link at the top of the page). (Currently at: https://github.com/phockett/ePSproc/blob/master/docs/doc-source/ePS_ePSproc_tutorial/ePS_tutorial_080520.ipynb)