openforcefield / smarty

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

Updating odds for decision making inside SMIRKY #256

Closed bannanc closed 7 years ago

bannanc commented 7 years ago

@davidlmobley and @camizanette

Here is the update to SMIRKY I'm using to run the new simulations. I realized I had some changes in my branch from before I left for the summer that I hadn't pushed. None of these were major.

Here is a list of changes in this pull request:

bannanc commented 7 years ago

I know this isn't passing tests, I have it fixed now I think, I'll push the new changes in a minute

davidlmobley commented 7 years ago

I unpinned the conda-build version, which helped. Looks like now I need to update the encrypted OpenEye license as the one which was used (Chodera lab version I believe) has expired.

davidlmobley commented 7 years ago

Tests pass. Off to the races.