Add automated pypi release support

[kunikachandra]

This PR will partially solve (the pypi part) issue #46. After this the selector package will be accessible via pypi pip.

1. The project owners will need to 'Add a new pending publisher' in pypi https://pypi.org/manage/account/publishing/ with the name selector or qc-selector (pyproject.toml line 26 needs to be changed to qc-selector if we want pip install qc-selector to work).
2. Create a new API token under https://pypi.org/manage/account/
3. In the GitHub settings create a new environment secret with the variable name PYPI_API_TOKEN and paste the API token.
4. Create a new release to trigger the package build and publish to pypi.

[kunikachandra]

@FanwangM can you take a look? Sorry for force pushing couple of times, had some pre-commit ci failures

[FanwangM]

Thanks for pushing this forward. I will look at it later. @kunikachandra

[codecov[bot]]

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 96.21%. Comparing base (dbc2202) to head (6cf18ff). Report is 1 commits behind head on main.

Additional details and impacted files

[](https://app.codecov.io/gh/theochem/Selector/pull/196?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=theochem) ```diff @@ Coverage Diff @@ ## main #196 +/- ## ======================================= Coverage 96.21% 96.21% ======================================= Files 9 9 Lines 951 951 ======================================= Hits 915 915 Misses 36 36 ```

[kunikachandra]

@FanwangM should I create a new PR for setup.py or commit in this PR only?

Also, should I change the name to qc-selector instead of selector for the pypi package because selector is already taken by a previous project?

[FanwangM]

@FanwangM should I create a new PR for setup.py or commit in this PR only?

Also, should I change the name to qc-selector instead of selector for the pypi package because selector is already taken by a previous project?

You can keep adding new things into this PR. And we would prefer using the qc-selector. @kunikachandra Thanks for helping with this.