This page was auto-generated from a Jupyter notebook: about.

About ePSdata



  • ePolyScat (ePS) is an open-source tool for numerical computation of electron-molecule scattering & photoionization by Lucchese & coworkers. For more details try:

  • ePSproc is an open-source tool for post-processing & visualisation of ePS results, aimed primarily at photoionization studies.

    • Ongoing documentation is on Read the Docs.

    • Source code is available on Github.

    • For more background, see the software metapaper for the original release of ePSproc (Aug. 2016): ePSproc: Post-processing suite for ePolyScat electron-molecule scattering calculations, on Authorea or arXiv 1611.04043.

  • ePSdata is an open-data/open-science collection of ePS + ePSproc results.

    • ePSdata collects ePS datasets, post-processed via ePSproc (Python) in Jupyter notebooks, for a full open-data/open-science transparent pipeline.

    • ePSdata is currently (Jan 2020) collecting existing calculations from 2010 - 2019, from the femtolabs at NRC, with one notebook per ePS job.

    • In future, ePSdata pages will be automatically generated from ePS jobs (via the ePSman toolset, currently in development), for immediate dissemination to the research community.

    • Source notebooks are available on the Github project pages, and notebooks + datasets via Zenodo repositories (one per dataset). Each notebook + dataset is given a Zenodo DOI for full traceability, and notebooks are versioned on Github.

    • Note: ePSdata may also be linked or mirrored on the existing ePolyScat Collected Results OSF project, but will effectively supercede those pages.

    • All results are released under Creative Commons Attribution-NonCommercial-ShareAlike 4.0 (CC BY-NC-SA 4.0) license, and are part of our ongoing Open Science initiative.

ePSproc demo

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Zenodo Creative Commons Attribution-NonCommercial-ShareAlike 4.0 (CC BY-NC-SA 4.0)


For an introduction to ePS and ePSproc, see:

(More demos coming soon.)


The general workflow for photoionization calculations plus post-processing is shown below. This pipeline involves a range of code suites, as shown in the main workflow; some additional details are also illustrated.


The basic ePSproc workflow (from the original software metapaper is shown below: essentially, the ePS output file is parsed for photoionization matrix elements, and ancillary data; the matrix elements are the used to calculate properties of interest, such as photoionziation cross-sections and MF-PADs. For ePSdata, this workflow is applied to each ePS dataset, with a Jupyter notebook as a template. The completed analysis & dataset is then uploaded to Zenodo, and HTML version to ePSdata.

ePSproc workflow

Citation & acknowledgements

Each notebook & dataset has a DOI, see the citations page for further details.



Platform development for quantum metrology with photoelectrons: figures below show existing and new platform schematics. In the former case, theory and experiment are treated separately, and compared at the level of observables; in the latter lower-level comparisons are possible and aid analysis. Existing platform schema Quantum metrology platform schema


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