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@joelaforet, combing through I've made headway in some places but run into problems on others. Diving into the leads given in #58, the specific break was due to deprecation of importlib.resources._common.get_package(), which was harder than expected to find in the changelog but I eventually tracked down the commit, from as far back as 10/2022! The prior get_package() functionality was replaceable with a check for the submodule_search_locations return value from the module's spec, which is compatible with both 3.11 and 3.12, requiring only _common.resolve imported. I've confirmed this fix is backward-compatible between 3.11 and 3.12 against the tests for pkginspect.

As far as other dependencies, mBuild seems to be causing an inordinate amount of issues, including:

• GMSO requiring pkg_resources (documented in CI fail, likely due to setuptools<82.0 unpin)
• Missing mbuild.plugins internal dependency (this CI fail)
• Deprecation errors from within mbuild on a np.vecdot import, through I haven't been able to reproduce this consistently.

There also seems to be some sensitivity to installation order, i.e. whether pip-installing polymerist then installing mbuild and or creating an env from a conda.yml and pip-installing afterwards. Digging into that more will take time and might require some extra eyes, but I'm hoping resolving that will be the trickiest blocker to getting 3.12 support in. It's not clear to me as-writing where other incompatibilities may lie; for now, I've removed all upper version pins in the shipped env .ymls and will add them back in if necessary.