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Make torsiondrive python 3.12 compatible #78

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Apr 4, 2024
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@bennybp bennybp commented Oct 27, 2023

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, ie 2.6457284160064263 vs 2.6457284160064267). Is this expected?

@leeping leeping merged commit 25e8797 into lpwgroup:master Apr 4, 2024
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