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| # Consider upgrading to 2.1.0, the recommended small moleucle force field for general use | ||
| self._reference_forcefield = 'openff_unconstrained-2.0.0' | ||
| self._charge_method = 'from-molecule' |
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I noticed this in EspalomaTemplateGenerator but didn't want to make the change without better understanding what would happen
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I believe the LJ parameters are unchanged between 2.0.0 and 2.1.0, so this should have no effect. But thanks for adding the comment for us to reevaluate later!
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I think that's right - it's a Pavlovian response of mine 🙂
Codecov ReportAll modified lines are covered by tests ✅
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Coverage 68.03% 68.03%
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Files 5 5
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Hits 598 598
Misses 281 281
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| # Consider upgrading to 2.1.0, the recommended small moleucle force field for general use | ||
| self._reference_forcefield = 'openff_unconstrained-2.0.0' | ||
| self._charge_method = 'from-molecule' |
There was a problem hiding this comment.
I believe the LJ parameters are unchanged between 2.0.0 and 2.1.0, so this should have no effect. But thanks for adding the comment for us to reevaluate later!
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I noticed that the README currently recommends an old (2020?) Parsley force field. I updated the default behavior of
SMIRNOFFTemplateGeneratorto use 2.1.0, our current recommended force field for general use. That should be the only behavior change introduced here.I also took a dive through the examples in the README and many of the examples in the source code and updated them and/or made sure they ran. I don't think there are substantive or wacky changes there.