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MobleyLab / chemper

Repository for Chemical Perception Sampling Tools
MIT License
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Automatically chose the number of layers #48

Closed bannanc closed 5 years ago

bannanc commented 5 years ago

In this pull request I address issue #38. That is the SMIRKSifier now automatically chooses the number of layers (how far away from indexed atoms should be included in the ClusterGraphs).

In this process I updated the tests to smirksifier a bit. This included changing ChemicalEnvironments to make sure they always start with the first atom when generating SMIRKS patterns.

codecov[bot] commented 5 years ago

Codecov Report

Merging #48 into master will increase coverage by 0.19%. The diff coverage is 100%.

bannanc commented 5 years ago

This PR includes all of the changes in #45 so it should be checked after. I accept that I will have to deal with any conflicts, but I didn't want everything in one giant PR.

bannanc commented 5 years ago

I am worried about the number of open PRs that build on each other. I am going to merge them without review. Any suggested changes from reviews will be added in the next round of PRs.