Migrate to pyproject.toml

psi-rking / optking

optking: A molecular geometry optimization program

BSD 3-Clause "New" or "Revised" License

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Migrate to pyproject.toml #100

Open AlexHeide opened 3 weeks ago

AlexHeide commented 3 weeks ago

It looks like it's time to migrate from setup.py to pyproject.toml.

The conda-forge linter is requesting that we specify a pip backend, which we can't do for the legacy backend used for setup.py. This indicates that pip can encounter errors when looking for dependencies with the old setup.py setup_requires field.

AlexHeide commented 1 week ago

Along with this, we should add our pytest markers to pyproject.toml. They aren't currently visible without digging through the tests.