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Add JDFTx jobs.py to run JDFTx using atomate2/jobflow
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.dcitedecorators to reference relevant papers by DOI (example)
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pip install -U pre-commit
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