custodian icon indicating copy to clipboard operation
custodian copied to clipboard

Add JDFTx jobs.py to run JDFTx using atomate2/jobflow

Open soge8904 opened this issue 1 year ago • 0 comments

Summary

Hi, This PR is to add jobs.py for JDFTx. We have a draft PR open on atomate2 to integrate JDFTx, but it seems that this script belongs here. Jobs.py was created using the CP2K template, with only the basic functionalities for now (just enough to run a job).

Todos

If this is work in progress, what else needs to be done?

  • feature 2: ...
  • fix 2:

Checklist

  • [ ] Google format doc strings added. Check with ruff.
  • [ ] Type annotations included. Check with mypy.
  • [ ] Tests added for new features/fixes.
  • [ ] If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

soge8904 avatar Sep 11 '24 17:09 soge8904