GROMACS

setuptools >=42 is available for all supported Python versions, and fully supports PEP-518 and related Python packaging modernizations, allowing better build system management through pyproject.toml files. Though scikit-build still requires us to use a setup.py file (instead of fully declarative setup.cfg), pyproject.toml files are still recommended to support better setuptools dependency resolution and future-proofing.

Also implicitly results in PEP-517 behavior from setuptools.