Add JDFTx jobs.py to run JDFTx using atomate2/jobflow #349
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computron
reviewed
Oct 1, 2024
src/custodian/jdftx/jobs.py
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| stderr_file="std_err.txt", | ||
| ) -> None: | ||
| """ | ||
| This constructor is necessarily complex due to the need for |
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I think you can remove the note about the constructor being "complex", it doesn't seem to be complex. I believe this note is copy-pasted from another constructor that is complex
src/custodian/jdftx/jobs.py
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| ): | ||
| # use line buffering for stderr | ||
| return subprocess.run( | ||
| cmd.split(), |
src/custodian/jdftx/jobs.py
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| for cmd in self.jdftx_cmd: | ||
| if "jdftx" in cmd: | ||
| try: | ||
| os.system(f"killall {cmd}") |
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See implementation of terminate() in VASP job to avoid killing all JDFTx processes when possible
… conftest.py to store fixtures
Merge into main
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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?
Checklist
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)Tip: Install
pre-commithooks to auto-check types and linting before every commit: