Support parsing of "final_energy" in Q-Chem 6.1.1 #3580
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janosh
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fix
Andrew-S-Rosen
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Jan 25, 2024
| assert data["final_energy"] == -76.43205015 | ||
| qc_out = QCOutput(f"{TEST_FILES_DIR}/qchem/6.1.1.wb97xv.out.gz") | ||
| assert qc_out.data["final_energy"] == -76.43205015 | ||
| n_vals = sum(1 for val in qc_out.data.values() if val is not None) |
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@janosh --- am I understanding correctly that if new properties are added to the .data attribute that this will fail? That seems like it'd be annoying from a CI perspective. For instance, there are definitely others missing that will need to be patched in future PRs.
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that's correct. i was thinking it would be good to force future PRs to look at that test and add a line for any new property
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Closes #1264. Requires: materialsproject/pymatgen#3580.
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Summary
This PR enables proper parsing of "final_energy" in Q-Chem 6.1.1 with
QCOutputwhile maintaining backwards compatability. Partially addresses, but does not fully close, #3578.CC: @samblau, @espottesmith, @rkingsbury
@janosh --- the error seems unrelated and is in
main.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: