mpougin
commented
1 year ago Added a tox configuration, and locally the install/tests seem to run fine for Python 3.8-3.11:
py38: OK (8.65=setup[1.58]+cmd[7.07] seconds)
py39: OK (8.41=setup[1.43]+cmd[6.98] seconds)
py310: OK (8.56=setup[1.37]+cmd[7.18] seconds)
py311: OK (8.06=setup[1.37]+cmd[6.69] seconds)
congratulations :) (33.72 seconds)It failed to install for Python 3.7 since several dependencies down the line required Python>=3.8, so I've adapted our required Python version and removed the classifier.
kjappelbaum
codecov-commenter
@kjappelbaum these are some changes I made to make the package installable in my Python 3.10 environment and play nice with
pymatgen==2023.7.20(not sure what the supported range is, but it's abovev2022.0.0due to the changed import statements). However, I think we can just leave the pymatgen specification to other dependencies, see below.I've mainly updated the package to use
pyproject.toml, condensing a lot of files into one place. I've also updated the requirements since:pymatgendependency was duplicated.matmineralready haspandas,scikit_learnandpymatgenas dependencies.I've also adapted the tests so the ones that rely on the CSD Python API are skipped in case the package is not installed.