2.2.0 release

[xiki-tempula]

I have uploaded to pip and test that it works fine.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 98.82%. Comparing base (4e150f8) to head (9fdb2b4).

Additional details and impacted files

@@           Coverage Diff           @@
##           master     #346   +/-   ##
=======================================
  Coverage   98.82%   98.82%           
=======================================
  Files          28       28           
  Lines        1875     1875           
  Branches      405      405           
=======================================
  Hits         1853     1853           
  Misses          2        2           
  Partials       20       20           

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[orbeckst]

Why is py 3.12 installation failing?

[orbeckst]

Is pymbar not packaged for 3.12 - https://github.com/alchemistry/alchemlyb/actions/runs/7451751133/job/20274729913?pr=346#step:3:49 ?

[orbeckst]

Currently fails Py 3.12 CI: apparently it cannot find pymbar.

We can't really release it until this is fixed.

[xiki-tempula]

@orbeckst
Ok, I guess we have to remove the support for python 3.12. I used to have this problem with python 3.12 before with mamba-org/provision-with-micromamba@main.
Then I had a look and found mamba-org/provision-with-micromamba@main to be deprecated, so I switch to mamba-org/setup-micromamba@main, the problem kind of goes away.
Then in this PR, I found that mamba-org/setup-micromamba@main tells me that extra-specs is deprecated and one should use create-args instead, so I switch to create-args and the python 3.12 problem goes back.

Now I had a more close look and it seems that there is no python 3.12 version for JAX, which is a dependency for pymbar.

The reason that mamba-org/setup-micromamba@main initially fixed the problem is because extra-specs is not a keyword for mamba-org/setup-micromamba@main so all of them are using python 3.11 instead of the specified python version.

[orbeckst]

Are these failures related to versioneer? https://github.com/alchemistry/alchemlyb/actions/runs/8396562936/job/22998193364?pr=346#step:3:595

 × python setup.py egg_info did not run successfully.
    │ exit code: 1
    ╰─> [18 lines of output]
        /tmp/pip-install-s_1hwqpj/alchemtest_0bb9d0ce4266426896888512ca32b04c/versioneer.py:421: SyntaxWarning: invalid escape sequence '\s'
          LONG_VERSION_PY['git'] = '''
        Traceback (most recent call last):
          File "<string>", line 2, in <module>
          File "<pip-setuptools-caller>", line 34, in <module>
          File "/tmp/pip-install-s_1hwqpj/alchemtest_0bb9d0ce4266426896888512ca32b04c/setup.py", line 15, in <module>
            version=versioneer.get_version(),
                    ^^^^^^^^^^^^^^^^^^^^^^^^
          File "/tmp/pip-install-s_1hwqpj/alchemtest_0bb9d0ce4266426896888512ca32b04c/versioneer.py", line 1480, in get_version
            return get_versions()["version"]

[xiki-tempula]

@orbeckst Yes, I'm fixing that now. I think it might be good for alchemtest to adopt the MolSSI cookiecutter then we could merge those fixed from them easily.

[orbeckst]

closing and reopening, now that alchemtest has been update alchemistry/alchemtest#93

[xiki-tempula]

@orbeckst I think we could do the release before the doc PR as the doc will not affect the release.
I have deployed to test pypi and tested it locally which is fine.

[orbeckst]

Thank you @xiki-tempula ! Looking all good, go ahead 🚀 !