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

• • About ePSdata

• • Cite this dataset.

• • Problems? Please raise any issues on Github.

About ePSdata

21/01/20

Overview

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

  • The ePolyScat website and manual.

  • Calculation of low-energy elastic cross sections for electron-CF4 scattering, F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994), http://dx.doi.org/10.1063/1.467237

  • Cross section and asymmetry parameter calculation for sulfur 1s photoionization of SF6, A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999), http://dx.doi.org/10.1063/1.479794

• 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.

Demos

For an introduction to ePS and ePSproc, see:

• Sample ePS jobs from the ePolyScat website and manual

• Demos for ePSproc:

  • Basic use demo

  • :math:beta_{lm}` calculations demo <https://epsproc.readthedocs.io/en/latest/ePSproc_BLM_calc_demo_Sept2019_rst/ePSproc_BLM_calc_demo_Sept2019.html>`__

(More demos coming soon.)

Workflow

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.

Citation & acknowledgements

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

Motivation

Scientific

• Platform development for quantum metrology with photoelectrons; see, for example:

  • Phase-sensitive Photoelectron Metrology (video, 2017)

  • Quantum Metrology with Photoelectron (books, 2018).

  • Molecular Frame Reconstruction Using Time-Domain Photoionization Interferometry. Marceau et. al. (2017). Physical Review Letters, 119(8), 083401

• Theory and method development.

• Bridge-building and method unification between theory and experiment.

• Lowering the barrier to entry for photoionization studies.

• Sharing and disemination of computational results and data, which would not otherwise be subject to “traditional” publication, and just sit on a hard-drive.

• General good scientific practice and open science…

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.

Science policy/open science

• All things open: open data, open science, open source software. (See further reading below, and also the Open Science Initiative).

• Reproducibility, and avoiding the reproducibility crises.

• Transparency, and making full computational results stacks available.

• Building a community resource.

Some further reading on these topics, in no particular order:

• Best Practices for Computational Science: Software Infrastructure and Environments for Reproducible and Extensible Research. Stodden, V., & Miguez, S. (2014). Journal of Open Research Software, 2(1), e21

• Taking up TOP. McNutt, M. (2016). Science, 352(6290)

• The State of Open Data Report. (2016)

• Promoting an open research culture. Nosek et. al. (2015). Science, 348(6242), 1422–1425.

• Publish your computer code: it is good enough. Barnes, N. (2010). Nature, 467(7317), 753.

• Community Recommendations for Sustainable Scientific Software. Downs, R. R., Lenhardt, W. C., Robinson, E., Davis, E., & Weber, N. (2015). Journal of Open Research Software, 3(1).

For more general discussion, tools and further resources, see, for example:

• Science 2.0 (Wikipedia)

• Center for Open Science

• Reproducible Research and Data Analysis module at Open Science MOOC (includes many more tools, links and references, many other modules are available too).

Notes

• Web pages are auto-generated from source Jupyter notebooks: please raise any issues on Github.

• Figures may appear small due to HTML template constraints, but opening in a new window or downloading will provide the high-res source. (This will be fixed at some point in the future…)