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openforcefield / smarty

Chemical perception tree automated exploration tool.
http://openforcefield.org
MIT License
19 stars 8 forks source link

Remove forcefield from data package after it is made installable on other repo #204

Open davidlmobley opened 7 years ago

davidlmobley commented 7 years ago

This PR included a version of the forcefield in the data package which is installed here: https://github.com/open-forcefield-group/smarty/pull/203

A better long-term solution is to make the versioned forcefield itself conda-installable. https://github.com/open-forcefield-group/smirff99Frosst/issues/13

bmanubay commented 7 years ago

Hey @davidlmobley,

Just to clarify: there is currently no way to load an ffxml with smarty unless it is in the proper data directory on your os.path, correct? Michael and I were discussing how it would be convenient if the ffxml could be loaded locally, or if the file was conda-installable into the proper directory in smarty.

davidlmobley commented 7 years ago

@bmanubay -- right now, what you are saying is correct if you're after loading an ffxml from within the repo. Of course if you provide your own ffxml you can load it. :)

However, the latest master now includes the main smirff99frosst.ffxml in its data directory so it gets installed -- see https://github.com/open-forcefield-group/smarty/pull/203 . As soon as we cut a new release and update the conda recipe (which might or might not be very soon depending on whether this is important to you) it would be conda installable, at least temporarily (cc @nathanmlim ).

See also the other issues cross-linked there, as this is not the best long-term solution.

Is that clear? Sorry, I'm rushing.

bmanubay commented 7 years ago

Crystal clear David! Having smirff99frosst.ffxml in the latest smarty version will suffice just fine for now, but I do agree that having the ffxml files be conda-installable would be AWESOME from a more collaborative development standpoint :)

davidlmobley commented 7 years ago

@bmanubay - see tentative plan here: https://github.com/open-forcefield-group/smirff99Frosst/issues/13

If this is something which becomes more urgent for you please comment again.