Allow for any barostat in SystemGenerator#414
Conversation
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #414 +/- ##
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+ Coverage 84.14% 84.17% +0.02%
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Files 5 5
Lines 776 771 -5
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- Hits 653 649 -4
+ Misses 123 122 -1 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Sorry this was sitting here for a bit; I forgot someone needed to press a button to actually make the CI run. This looks good to me provided the tests are passing. Is it ready or still WIP? |
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I think we should have at least one test: one that takes in a barostat (ideally of a different type than the default) and make sure that it comes out as expected |
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Good point; I saw we already have a test here but it only tests the standard |
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Thanks! I added the |
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Looks alright to me, although I haven't worked a lot on |
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I don't use |
As described in this issue (#413) SystemGenerator currently only supports the MonteCarloBarostat.
Here, instead of re-creating the barostat in _modify_forces, the barostat is copied, however, there may be reasons why it was necessary to re-create the barostat?