Make torsiondrive python 3.12 compatible #78
Merged
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Outdated suggestions cannot be applied.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.
Python 3.12 broke a the vendored versioneer, and also made using
pkg_resources
a bit trickier. This implements the same fixes as the corresponding geomeTRIC pull request (leeping/geomeTRIC#174), although this is much simpler.As of right now, torsiondrive + ccTools (for
work_queue
) doesn't work with python 3.12, at least when ndcctools is installed via conda/mamba.ndcctools
is restricted to<3.12
, but since that is optional for torsiondrive, we can at least make torsiondrive itself compatible with python 3.12.The
reproduce_api_example
test is failing on my local machine due to files not being exactly the same, although they are very close (just some noise in 15-17 sig figs, ie2.6457284160064263
vs2.6457284160064267
). Is this expected?