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choderalab / openmoltools

An open set of tools for automating tasks relating to small molecules
MIT License
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Add packmol installation to travis-ci scripts #33

Open jchodera opened 10 years ago

jchodera commented 10 years ago

We should install packmol during the travis-ci scripts to facilitate testing of this (optional) feature.

Perhaps there's a way for us to make it a conda package?

kyleabeauchamp commented 10 years ago

I'm going to hold off on this one it's probably a minor pain. OpenBabel and RDKit were one-liners via apt-get and conda, but this one will require building fortran library, which is a bit harder to do in a portable way.

jchodera commented 10 years ago

Agreed. This will take an hour or two to figure out.

davidlmobley commented 9 years ago

@kyleabeauchamp - Someone made packmol conda-installable as it appears in Omnia now. So I'm guessing this is just a matter of updating https://github.com/omnia-md/conda-recipes/blob/master/openmoltools/meta.yaml to ask for packmol?

kyleabeauchamp commented 9 years ago

Almost. There's also the travis CI version of the conda recipe: https://github.com/choderalab/openmoltools/blob/master/devtools/conda-recipe/meta.yaml

jchodera commented 9 years ago

packmol is indeed present in the omnia binstar: https://binstar.org/omnia/packmol/files