You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Many changes were made in the latest numba release 0.57. Some of them are API breaking changes, specifically we cannot use MakedArrays with numba, they appear to never been supported but now trying to use them is raising an exception with the changes upstream in numba/numba#8597
Note that openmmtools CI is not affected by this, so my guess is that this is something that perses is doing when passing the arguments to openmmtools.multistate.MultiStateSampler especially in the replica mixing as pointed in the previous error.
The text was updated successfully, but these errors were encountered:
Now, this makes me realize if this is somewhat related to what @IAlibay is hitting in #696 (comment) since I guess it could be possible that numba is not being used to do the mixing at some point.
So, the problem seems to be present only when resuming the simulations from a checkpoint (from storage), it is indeed an openmmtools issue, but we are just not exhaustively testing all the possibilities of resuming form storage there, I guess.
Many changes were made in the latest numba release 0.57. Some of them are API breaking changes, specifically we cannot use
MakedArray
s with numba, they appear to never been supported but now trying to use them is raising an exception with the changes upstream in numba/numba#8597We are getting these exceptions in our CI in https://github.com/choderalab/perses/actions/runs/5116171967/jobs/9198059420#step:9:858
Note that
openmmtools
CI is not affected by this, so my guess is that this is something that perses is doing when passing the arguments toopenmmtools.multistate.MultiStateSampler
especially in the replica mixing as pointed in the previous error.The text was updated successfully, but these errors were encountered: