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Rename second CustomBondForce in HybridTopologyFactory system and update docstrings #1022
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We also need to change the @zhang-ivy I can contribute code fixing this part once the other parts are completed. |
@zhang-ivy from our discussion, thanks for pointing out my confusion, we don't need to change that function, but we might think of better ways of accomplishing what it does without hardcoding forces/components names. Hopefully we can come up with an easy and more robust way, if not, then it's not too bad to leave it as it is. |
@ijpulidos I think this will fix https://github.com/choderalab/perses/runs/6547307832?check_suite_focus=true right? |
@mikemhenry : I don't think this PR will fix that failure, as this PR modifies the |
@mikemhenry : Also, I think the test failure you linked above is old -- the gpu tests are currently passing. |
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Just one suggestion!
Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
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LGTM
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Looks good!
Description
CustomBondForce
inHybridTopologyFactory
system toCustomBondForce_exceptions
HybridTopologyFactory
to contain the list of forces present in the hybrid systemMotivation and context
This change is necessary because #1007 changes
compute_potential_components()
to use a dictionary where the keys are force names and values are energies.How has this been tested?
Change log