Add dir_name to ForceFieldMaker and **task_document_kwargs to from_ase_compatible_result #791
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…ForceFieldTaskDocument.from_ase_compatible_result
QuantumChemist
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Having access to |
Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
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Just wanted to ask if this PR is ok like that, @janosh ? :) |
tests/forcefields/test_jobs.py
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| # run the flow or job and ensure that it finished running successfully | ||
| responses = run_locally(job, ensure_success=True) | ||
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| assert Path(responses[job.uuid][1].output.dir_name).exists() |
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i think we can move this line to one of the existing tests and avoid having to run another 25 relax steps in CI to keep runtime low
@janosh no prob at all :) I adjusted the unit test now. I hope this is ok like that! |
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #791 +/- ##
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- Coverage 77.02% 76.91% -0.12%
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Files 122 122
Lines 9106 9108 +2
Branches 1429 1429
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- Hits 7014 7005 -9
- Misses 1663 1675 +12
+ Partials 429 428 -1
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@janosh can you please merge it? :) auto merge was disabled and I had to fix merge conflicts with the main branch! |
…e_compatible_result (materialsproject#791) * added dir_name to ForceFieldRelaxMaker and **task_document_kwargs to ForceFieldTaskDocument.from_ase_compatible_result * Simplify taskdoc update Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com> * added docstring for task_doc_kwargs in force field schemas * changed the unit test for the force_field_task_doc attributes * fix linting --------- Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
I need to write the trajectory of a GAPrelax run into a file and then later access the directories of the files. That's why I added dir_name to ForceFieldRelaxMaker and **task_document_kwargs to ForceFieldTaskDocument.from_ase_compatible_result because as far as I can tell, that hasn't been implemented like that yet.