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MolSSI
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
A great deal of developer time is spent waiting for CI to pass. Would it make sense to switch to [mambaforge](https://github.com/conda-forge/miniforge#mambaforge), a combination of [mamba](https://github.com/mamba-org/mamba) (a very fast version of...
With distutils deprecated and slated for removal as early as Python 3.12, we should get away from versioneer and setup.py. We should also try to be more consistent with documents...
PEP 621
Move the metadata and as much setuptools configuration as possible to pyproject.toml. This reduces reliance on setup.cfg, and maximally generalizes the build system configuration as supported by setuptools 61.0. TODO:...
Follow-up to #150 * Use a PEP-517-only build. * Remove setup.py since it is no longer necessary. Ref #149
It has been suggested by an advisory board to MolSSI's to consider rebranding this repository to distinguish it more from the base Cookiecutter tech it runs on. Specifically the name...
Hello. I am probably doing something wrong, but I have been battling with this for a while... So far, when using the MolSSI cookiecutter I always moved the `tests` folder...
Some IDEs store settings in folders that are not automatically `.gitignore`'d here. The three IDEs I know of that computational chemistry-ish developers use are * VS Code - `.vscode/`, handled...
I've been using https://pre-commit.ci/ on a few projects now and really like it. It allows me to offload linting and formatting to a different service and then use GHA for...
Since using `main` has become the preferred default branch in GitHub I think using `main` branch on the badge link is more proper than `master.
