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choderalab / modelforge

Infrastructure to implement and train NNPs
https://modelforge.readthedocs.io/en/latest/
MIT License
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Bugfix #62

Closed wiederm closed 8 months ago

wiederm commented 8 months ago

Description

This is a critical bug fix for a bug discovered by @ArnNag . The PaiNN subclass' _forward call mu and q were overwritten after each iteration of interaction and mixing, resetting to the initial state.

Status