Support Python 3.12

[mattwthompson]

No description provided.

[mattwthompson]

Well, this package's CI needing AmberTools and AmberTools builds needing this package is a bit of a quagmire

[swails]

AmberTools is an optional dependency, so tweaking the CI to add an option to exclude AmberTools would probably help get this over the finish line.

[mattwthompson]

I have to run for a now, but it looks like the first encountered failure is a false negative:

2023-10-23T15:04:31.2817006Z FAILED test_parmedtools_actions.py::TestAmoebaParmActions::test_summary - AssertionError: 'Amin[172 chars]     -0.0000\nTotal mass (amu):      14809.365[209 chars]51\n' != 'Amin[172 chars]     0.0000\nTotal mass (amu):      14809.3650[208 chars]51\n'
2023-10-23T15:04:31.2818452Z   Amino Acid Residues:   0
2023-10-23T15:04:31.2818837Z   Nucleic Acid Residues: 0
2023-10-23T15:04:31.2819197Z   Number of cations:     0
2023-10-23T15:04:31.2819564Z   Number of anions:      0
2023-10-23T15:04:31.2820048Z   Num. of solvent mols:  818
2023-10-23T15:04:31.2820419Z   Num. of unknown res:   2
2023-10-23T15:04:31.2820839Z - Total charge (e-):     -0.0000
2023-10-23T15:04:31.2821227Z ?                        -
2023-10-23T15:04:31.2821600Z + Total charge (e-):     0.0000
2023-10-23T15:04:31.2822006Z   Total mass (amu):      14809.3650
2023-10-23T15:04:31.2822425Z   Number of atoms:       2466
2023-10-23T15:04:31.2822793Z   Number of residues:    820
2023-10-23T15:04:31.2823193Z   Residue set:           ACE, NME, WAT
2023-10-23T15:04:31.2823681Z   Residue count:         ACE: 1, NME: 1, WAT: 818
2023-10-23T15:04:31.2824160Z   System volume (ang^3): 27031.52
2023-10-23T15:04:31.2824573Z   System density (g/mL): 0.909751
2023-10-23T15:04:31.2825191Z = 1 failed, 877 passed, 37 skipped, 1 xfailed, 9 warnings in 406.43s (0:06:46) =

[swails]

I think that test can be marked xfail. There are plenty of others that exercise the formatting of that action.

[mattwthompson]

My only objective was getting a CI run on 3.12 running, so this is good to go from my perspective. I searched warnings in the log of that run and nothing looked out of line.

Let me know if there's anything else you'd like included here!

[swails]

I figured that was the case, so I made the tweak to xfail that test (I figured you wouldn't mind as you checked the box to allow maintainers to update) so I could get it in.

I'll cut a bugfix release once I get #1326 merged.

[mattwthompson]

No complaints here - thanks for accepting the patch!