Minor Q-Chem updates #292
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Minor Q-Chem updates #292
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# Conflicts: # custodian/qchem/handlers.py
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@janosh This is ready for review/merging. Once merged, I would appreciate it if you could release a new version. Please and thank you! |
janosh
suggested changes
Sep 20, 2023
custodian/qchem/jobs.py
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| if not os.path.exists(local_scratch): | ||
| os.mkdir(local_scratch) |
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Suggested change
| if not os.path.exists(local_scratch): | |
| os.mkdir(local_scratch) | |
| os.mkdir(local_scratch, exist_ok=True) |
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Not sure what @shyuep's stance on test files is for Custodian but in pymatgen we're trying to move to compressed test files to keep repo size small. Would only entail running gzip test_files/qchem/new_test_files/fileman_cpscf.qin and changing the file extension when loading the file in python.
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## master #292 +/- ##
==========================================
- Coverage 66.11% 65.78% -0.33%
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Files 51 51
Lines 5610 5641 +31
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+ Hits 3709 3711 +2
- Misses 1901 1930 +29
☔ View full report in Codecov by Sentry. |
janosh
approved these changes
Sep 21, 2023
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This PR fixes a few bugs in the Q-Chem error handlers, adds one new handler, adds some additional tests, and slightly extends post processing scratch file handling.