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choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
https://docs.espaloma.org/en/latest/
MIT License
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Throw an Exception if provided a molecule with elements that are not covered #190

Open jchodera opened 8 months ago

jchodera commented 8 months ago

We need to be sure to throw an Exception if provided a molecule that contains elements that are not covered.

mikemhenry commented 8 months ago

Good idea, we should probably make a subclass of Exception like ElementParameterizationError so users can handle the exception if they want to.