search

kassonlab / run_brer

Python package for running bias-resampling ensemble refinement (BRER) simulations
GNU Lesser General Public License v2.1
0 stars 3 forks source link

Become PEP 517/518 compliant #27

Closed eirrgang closed 2 years ago

eirrgang commented 3 years ago

pip install . does not get the right version information installed, but python setup.py install does. I think this is because pip sees the setup.cfg and assumes it is sufficient for installation, so setup.py does not extract the version info through versioneer.

We know how to write a pyproject.toml and what the minimal versioneer setup.py needs to look like, so this should be straightforward to fix.

eirrgang commented 2 years ago

While I'm at it, I can check/update the build instructions for some historically troublesome HPC environments (e.g. rivanna).

eirrgang commented 2 years ago

Note: versioneer has asserted it will never strive to be fully PEP517/518 complete. I plan to migrate to the "versioningit" utility as part of this issue.