Add new error handlers, add tests for NonConvergingErrorHandler #313
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and compress tests/files/vasp.(p|ps)syevx(''->.gz)
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great stuff, esp. all the new tests! thanks @esoteric-ephemera! 👍
tests/files/nonconv/POTCAR
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It's not needed for the tests, so I removed it. Think it's worth it to switch out the other POTCARs here for fake ones like in PMG?
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i think so. maybe not all of them are needed in the 1st place
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Done - last thing is to figure out why the pssyevx test fails in CI but passes locally
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Temporarily unzipped these so the tests pass. Just seems like the *.gz files aren't being properly found by pytest. Maybe a config thing?
| @@ -1046,3 +1065,71 @@ def test_correct(self): | |||
| incar = Incar.from_file("INCAR") | |||
| assert incar.get("PREC") == "High" | |||
| assert incar.get("ENAUG", 0) == incar.get("ENCUT", 2) * 2 | |||
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| class NonConvergingErrorHandlerTest(PymatgenTest): | |||
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yay! great to finally have test coverage for NonConvergingErrorHandler!
| @@ -564,18 +569,24 @@ def correct(self): | |||
| else: | |||
| actions.append({"dict": "INCAR", "action": {"_set": {"ISYM": 0}}}) | |||
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| if "posmap" in self.errors: | |||
| if symprec_errors := self.errors & {"posmap", "pricelv"}: | |||
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I learned from the best!
…scrambler.py, gzip all POTCARs with tests that permit gzipped output
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## master #313 +/- ##
==========================================
+ Coverage 61.15% 62.54% +1.38%
==========================================
Files 35 35
Lines 2994 3006 +12
==========================================
+ Hits 1831 1880 +49
+ Misses 1163 1126 -37 ☔ View full report in Codecov by Sentry. |
Add error handling for
NonConvergingErrorHandlerto close #300pymatgen.dev_scripts.potcar_scrambler.py