Update conda recipe to use ambertools

choderalab / openmoltools

An open set of tools for automating tasks relating to small molecules

MIT License

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Update conda recipe to use ambertools #278

Closed jchodera closed 3 years ago

jchodera commented 6 years ago

Now that ambertools 18 is on omnia, we should update the openmoltools recipe to use ambertools.

andrrizzi commented 4 years ago

Any objection if I go ahead with this? We need it to resolve choderalab/yank#1046 . Should we make an actual release and include the openeye updates added by @hannahbrucemacdonald or just bump the build number in omnia for now?

andrrizzi commented 4 years ago

As a note, ambertools is 4 times bigger than ambermini (85MB against 21MB), but I think that it would be absolutely worth it if it lowers the time we need to invest in the maintenance.

jaimergp commented 3 years ago

Users should refer to the conda-recipe at https://github.com/conda-forge/openmoltools-feedstock/blob/master/recipe/meta.yaml for reference now.