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ADicksonLab / wepy

Weighted Ensemble simulation framework in Python
https://adicksonlab.github.io/wepy/index.html
MIT License
51 stars 20 forks source link

Atom pair distance #126

Closed alexrd closed 6 months ago

alexrd commented 6 months ago

This adds a new distance metric called AtomPairDistance. It defines a distance as the can be used with any state object that contains "positions".

salotz commented 6 months ago

That new class should go in a different module than distance.py which is meant to be a minimal module that other distance metrics import for the base Distance.