JOSSCast: Open Source for Researchers

Defect Structure Searching – Irea Mosquera-Lois and Seán Kavanagh on ShakeNBreak

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#10: Irea Mosquera-Lois and Seán Kavanagh join Arfon and Abby to discuss releasing software based on important research observations, earning a PhD, and building ShakeNBreak, a defect structure searching method that better identifies low-energy structures.

Irea is a PhD Student at Imperial College London. Seán is an Environmental Fellow at Harvard University.

You can follow Irea on GitHub @ireaml and X @ireaml. You can follow Seán on GitHub @kavanase, X @Kavanagh_Sean_, and at seankavanagh.com.

See the show notes: https://blog.joss.theoj.org/2024/05/josscast-10-defect-structure-searching

Episode highlights:

  • [00:03:02] What is a viva? And earning a PhD
  • [00:05:41] Defects in Materials and Their Impact
  • [00:07:20] Understanding ShakeNBreak
  • [00:09:32] Integration with Computational Tools
  • [00:12:46] Benefits of Open Source Contribution
  • [00:17:20] Discovering the Defect Configurational Issue
  • [00:20:23] Peer Review and Publishing Software
  • [00:22:41] Contribute to ShakeNBreak

    • Links:

    • JOSS paper: https://joss.theoj.org/papers/10.21105/joss.04817
    • ShakeNBreak repository: https://github.com/SMTG-Bham/ShakeNBreak
    • Mosquera-Lois, I. & Kavanagh, S. R.; Walsh, A.; Scanlon, D. O. Identifying the Ground State Structures of Defects in Solids, npj Comput Mater 9, 25, 2023 https://www.nature.com/articles/s41524-023-00973-1
    • Irea on (GitHub, Twitter/X)
    • Seán on (GitHub, Twitter/X, website: seankavanagh.com)
    • The Journal of Open Source Software (Twitter/X, blog)
    • @arfon on (fosstodon, Linkedin, GitHub, website)
    • @abbycabs on (Twitter/X, hachyderm, bsky, Linkedin, GitHub, website)
    • Donate to JOSS

      • See the show notes: https://blog.joss.theoj.org/2024/05/josscast-10-defect-structure-searching


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      Supercharge your research with the latest scientific software showcased in the Journal of Open Source Software (JOSS). Hear directly from authors on their work, their motivations, and new ways open source software can accelerate your work.

      Hosted by editor-in-chief Arfon Smith and founding editor Abby Cabunoc Mayes, each episode features an interview with different authors of published papers in JOSS. Tune in to learn about the latest developments in research software engineering and open science, and how they are changing the way research is conducted.

      New episodes every other Thursday.

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      JOSSCast: Open Source for ResearchersBy The Journal of Open Source Software