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
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.
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
MT – Slightly in favor of tag.
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.
Post mortem
MT – Will this kind of rollback/label shifting be possible on conda-forge?
SB – I think so
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)
Action items
Jeffrey Wagner will make a channel announcement that 0.8.1 and 0.8.2 are not to be used and are being pulled from the main omnia label, also transmit via twitter post, mailchimp email.
Jeffrey Wagner will remove 0.8.1 and 0.8.2 packages from omnia/labels/main
Jeffrey Wagner will update the GitHub releases to indicate this issue
Jeffrey Wagner will update old releasehistory entries to indicate that the releases have the vdW error.
Jeffrey Wagner will open a new issue on GitHub to indicate that 0.8.1 and 0.8.2 are not to be used. This will include text snippets that are likely to be encountered by users attempting to get 0.8.1 and 0.8.2 packages.
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