Fix ASE calculator returning stale forces (#261) #262
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…ing atoms via self.x instead of x = self.x, rm force call
…ver_update Feature/simon/nosehoover update
Codecov Report
@@ Coverage Diff @@
## master #262 +/- ##
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+ Coverage 54.50% 54.84% +0.34%
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Files 51 51
Lines 11919 11920 +1
==========================================
+ Hits 6496 6538 +42
+ Misses 5423 5382 -41
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Hi, thanks for reporting the issue and make this fix! I'll review this pull request |
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Fixes #261 by calling
ase.Calculator.calculate()fromFLARE_Calculator.calculate()as required by ASE.