replace setup.py with pyproject.toml workflow

[janfb]

This PR

• replaces setup.py etc with pyproject.toml.
• removes VSCode settings from the repository.

The pyproject.toml specifies

• the built backend (setuptools>65 to allow for editable installs),
• all the package meta data for PyPI.
• It also list the dependencies and the dev-dependencies. If we want we could have them in a separate requirements.txt, but I think it's nice to have it all in one place.
• configurations for black, isort and flake8, all copied from the previous setup.cfg. We might want to replace those with ruff in a future PR, see Switch to ruff for linting and formatting #934
• pytest configurations, e.g., markers

Does this close any currently open issues?

Fixes #940
See #940

Any other comments?

Resources:

• https://drivendata.co/blog/python-packaging-2023
• https://carpentries-incubator.github.io/python_packaging/instructor/03-building-and-installing.html#installing-our-package-with-pyproject.toml
• https://setuptools.pypa.io/en/latest/userguide/pyproject_config.html#setuptools-specific-configuration

Uploading to PyPI

Previously, we used the upload command specified in setup.py to build the package with build and upload it to PyPI with twine.
With this PR, we now have to do it manually like this.
In the project root directory:

• remove old builds: rm -r dist/
• install latest pip: python -m pip install --upgrade pip
• install build and twine: pip install build twine
• python3 -m build
• twine upload dist/*

These steps should be added to https://github.com/sbi-dev/sbi/wiki/Release-workflow to fix #940
We might want to set up GitHub actions that run the publishing pipeline with every release we make, as described here:
https://carpentries-incubator.github.io/python_packaging/instructor/05-publishing.html#extra-automating-package-publishing-with-github-actions

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (50a1185) 75.29% compared to head (4852b60) 75.29%.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #941   +/-   ##
=======================================
  Coverage   75.29%   75.29%           
=======================================
  Files          80       80           
  Lines        6285     6286    +1     
=======================================
+ Hits         4732     4733    +1     
  Misses       1553     1553           

Flag	Coverage Δ
unittests	75.29% <100.00%> (+<0.01%)	⬆️

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[michaeldeistler]

Thanks! What is the reason to remove .vscode?

[michaeldeistler]

I am a bit surprised about the black changes.

[michaeldeistler]

In particular, I do not get these changes when I run black (v24.2.0) locally.

[janfb]

I am surprised as well, but it seems to be due to isort and because of the comment.

[janfb]

I removed .vscode because I think we don't need to have it on the root level of the repository. Not everyone is using vscode and local settings might change, or the settings in the current vscode are deprecated and need to be updated.

Therefore, I suggest to remove it from the git index.

But I am open for the discussion. What is the benefit of sharing the vscode settings as part of the SBI package?

[michaeldeistler]

I think I am fine with removing the vs code settings. The only advantage I see is that we can automatically define rulers etc here which match our black settings.

[michaeldeistler]

Feel free to merge. I think it might be nice if somebody (@manuelgloeckler ?) could test if installation works smoothly on windows.

[janfb]

We can set formatting and linting settings in pyproject.toml for all users (not only vscode).

Yes, absolutely. Before I merge:

• @manuelgloeckler can you please checkout this branch locally and start the installation from scratch, e.g., trying both pip install . and pip install -e ".[dev]"?

• I also uploaded to TestPyPI. @michaeldeistler can you test whether installing via
  pip install -i https://test.pypi.org/pypi/ --extra-index-url https://pypi.org/simple sbi==0.22.1 works in an empty conda env?

[michaeldeistler]

Worked like a charm.

[manuelgloeckler]

Both pip install . and pip install -e ".[dev]" works on Windows in a clean conda environment. Also pre-commit run --all-files` runs through (sometimes this can cause problems).