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luigibonati / mlcolvar

A unified framework for machine learning collective variables for enhanced sampling simulations
MIT License
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Transforms acting on positions #57

Closed luigibonati closed 4 months ago

luigibonati commented 1 year ago

I create a transform branch and move there the transform functions which act directly on the atomic positions, waiting for a more stable API

EnricoTrizio commented 4 months ago

This issue has been addressed in #124