Catch LennardJonesGenerator made NB functions. #511
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Correctly raise a NYI error when the nonbonded force's LJ terms are handled by a tabulated potential generated by the OpenMM forcefield.py's LennardJonesGenerator function (Such as CHARMM36). This will prevent the alchemical factory from continuing and act like everything is correct when it isn't. Temporary catch until choderalab#510 can be fixed. Fix the case there is a CustomNB force that doesn't have the tabulated expression.
|
Whoops---forgot to catch that we should update the changelog too! |
Lnaden
added a commit
to Lnaden/openmmtools
that referenced
this pull request
May 26, 2021
Update's changelog to reflect choderalab#511 changes.
mikemhenry
added a commit
that referenced
this pull request
Dec 18, 2021
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Description
Correctly raise a NYI error when the nonbonded force's LJ terms are
handled by a tabulated potential generated by the OpenMM forcefield.py's
LennardJonesGenerator function (Such as CHARMM36). This will prevent
the alchemical factory from continuing and act like everything is
correct when it isn't.
Temporary catch until #510 can be fixed.
Fix the case there is a CustomNB force that doesn't have the tabulated
expression.
Status