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Fix import of ASE filters when user has installed from PyPI and not gitlab #650
Fix import of ASE filters when user has installed from PyPI and not gitlab #650
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Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## main #650 +/- ##
==========================================
- Coverage 76.05% 75.95% -0.10%
==========================================
Files 83 83
Lines 7033 7034 +1
Branches 1044 1044
==========================================
- Hits 5349 5343 -6
- Misses 1363 1373 +10
+ Partials 321 318 -3
|
… specify alternate filter
I think something is bugged with codecov here. Test coverage of the only file I've modified, |
Simple fix for a recent change to
atomate2.forcefields.utils
which tries to importFrechetCellFilter
fromase.filters
. Neither that filter nor the module in ASE exist in the current PyPI release.I don't know that it's reasonable to expect users to install ASE from gitlab by default. I've added a kwarg to
ase.filters.utils.Relaxer.relax
that fails whenFrechetCellFilter
cannot be imported and the user does not specify and alternateFilter
.Added test coverage for
atomate2.forcefields.utils
to ensure higher Codecov