MobleyLab / chemper

Repository for Chemical Perception Sampling Tools

MIT License

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Add layers to cluster graphs, improve some doc strings, expand tests #24

Closed bannanc closed 6 years ago

bannanc commented 6 years ago

In this pull request I've add code to add atoms without smirks-indices to cluster graphs. It seems to be working the way I would want so far, but I've only tested a few cases, I would like to test more and update the relevant example notebook before we merge.

@davidlmobley or @jmaat if you have time to take a look that would be great.

bannanc commented 6 years ago

As an extra note - I have doc strings on all the methods, but I should probably add a few more comments in between to make my logic easier to follow.

codecov-io commented 6 years ago

Codecov Report

Merging #24 into master will increase coverage by 7.19%. The diff coverage is 96.04%.

bannanc commented 6 years ago

I'm going to go ahead and merge this PR. I've addressed all the comments David brought up before. I didn't end up adding a new notebook example, but I'd like to finish updating the docs and current examples so anything I add is more clearly different.