/pyiron-publication-template

Template repository - how to publish your pyiron workflow

Primary LanguageJupyter NotebookBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

pyiron publication template

This template is forked from the official pyiron template and adapted for my own research projects. In particular, it is assumed that there is custom .py code that should have unit tests.

Step by step

  • Create a new project with this template.
  • Update the environment.yml to the basic resources you will need.
  • Refactor --> Rename pyiron_src to something sensible for your project.
  • Update example.ipynb to run something simple using your new pyiron library.
  • Develop and science your heart out.
    • Everything in the projects folder is gitignored, so put your projects there
    • The notebook scratch.ipynb is also ignored
    • Be mindful about the volume of data (e.g. calculation results) you push and pull.
  • Document your process using LaTeX in the writeup directory
    • Update the boilerplate and authors to suite your needs.
      • Note that the title is stored in the boiler plate!
    • Consider using the supplementary directory to track your work as you do it, so you don't need to go back and figure things out.
    • TODO: Use pylatex to automatically scrape data to minimize human error.

mybinder

Is not yet working for me at all. I left these parts as-is from the orginal template.

jupyterbook

Worked when I went to the GitHub settings and created the book there. Nonetheless, I haven't changed anything here relative to the official tempalte.

Everything else

E.g. how to import existing data? Go look at the README for the official template.

License

pyiron, the pyiron publication template, and this fork of it are all licensed under the BSD-3-Clause license which is included in the LICENSE file. In addition an CODE_OF_CONDUCT.md file is included to foster an open and welcoming environment.