Item | Notes |
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Verification of problem | Bug seems to have been introduced in #750. Basically, the equation for calculating sigma from rmin_half involves a term, r_0, which is twice rmin_half. In recent changes, we’ve routed around the OLD code path that implemented this equation, and the new code that implements it leaves off the factor of , treating rmin_half as if it were r_0
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Immediate fix | JW – Review simon’s PR (https://github.com/openforcefield/openforcefield/pull/808/files), immediately cut a new release. What to do about 0.8.1 and 0.8.2 packages? SB – Could pull them from Anaconda JW – Could put them in off-main label MT – I don’t think there’s any major blocker to making people restart work if they’re using 0.8.1
More energy tests SB – Could use an old version of the toolkit to calculate energies, and then add those as --runslow regression tests (General) – Variety of molecules, a few situations like small molecule dimers.
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Long term fix | JW – Could make a new build with HUGE warning on load MT – Add big warning to top-level init Make two branch starting from the 0.8.1 and 0.8.2 release tags, have one commit on that branch (adding warning), then either make a new tag (eg 0.8.1broken) or create new package build direct from commit to that branch SB – I’m in favor of not making any main-label package at all. People who specifically want these packages should have to confirm that there’s something wrong by reading through the justification. SB – If we do add a new pacakge, it shouldn’t raise a warning, it should only raise an error on import. Decision – We will not make any package at all
SB – Could add protein-ligand energy regression tests, and tests for other use cases that will likely be of high importance to users.
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Post mortem | MT – Will this kind of rollback/label shifting be possible on conda-forge? SB – Are there other areas of “same variable, multiple names”? Could we come up with a pattern for how to handle these in a unified way so that the conversions are done more safely? (Folks have many more thoughts, we’re putting this on hold until a good build is available)
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