Replace ase ExpCellFilter with FrechetCellFilter in Relaxer
#636
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janosh
added
fix
…bulk modulus causing pydantic validation error, same with chgnet, MACE works fine
Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #636 +/- ##
=======================================
Coverage 76.03% 76.03%
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Files 83 83
Lines 7031 7032 +1
Branches 1047 1047
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+ Hits 5346 5347 +1
Misses 1363 1363
Partials 322 322
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See CederGroupHub/chgnet#101 for related CHGNet PR. This PR applies the same fix for the MACE relaxer in
atomate2.