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openforcefield / smarty

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

Updating smirky checks on reference typed molecules #237

Closed bannanc closed 7 years ago

bannanc commented 7 years ago

I've updated the way smirky checks if the reference force field types all molecules.

See issue #236 for more details.

bannanc commented 7 years ago

So I accidentally included the changes I have in my updatedsmirff branch, I'll fix that right now.

bannanc commented 7 years ago

@davidlmobley If you have time could you take a look at these changes? This seems to have fixed the problem in issue #236

bannanc commented 7 years ago

@davidlmobley I should have removed the WIP on this last week, I've run a number of smirky tests on this again, everything seems to be working now. Could you do a code review at some point?

davidlmobley commented 7 years ago

@bannanc - I did already review last week, was just waiting for you to be ready to merge. :) I just updated to master, so please merge once tests pass.

bannanc commented 7 years ago

Thanks will do!