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shirtsgroup / InterMol

Conversion tool for molecular simulations
MIT License
185 stars 53 forks source link

Distribute on conda-forge #369

Closed mattwthompson closed 3 years ago

mattwthompson commented 3 years ago

It looks like InterMol is going to be used for at least the next while in some other codes. Packaging it onto something like conda-forge would make this significantly smoother for downstream users. I made my own build on my personal channel for my own uses, which unfortunately now can be found (despite my original intention of personal development use).

In principle this is straightforward, as it's a pure Python package with relatively few dependencies. There may be some loose ends in the package structure that uniquely present issues when running conda-build on it with the conda-forge infrastructure, and it's hard to say what will happen before trying.

Will also close #225 - in the 5 years since, a lot has changed, including no need to make a new channel (in fact, that is now considered undesirable).

mattwthompson commented 3 years ago

Tracking here https://github.com/conda-forge/staged-recipes/pull/13029

mattwthompson commented 3 years ago

Above PR has been merged