Switch to cdist in the distance matrix calculation

OpenFreeEnergy / kartograf

This package contains tools for setting up hybrid-topology FE calculations

https://kartograf.readthedocs.io/

MIT License

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Switch to cdist in the distance matrix calculation #57

Open jthorton opened 2 weeks ago

jthorton commented 2 weeks ago

Is your feature request related to a problem? Please describe. Should we switch the distance matrix calculation here to use scipy cdist, this came out to be slightly faster in testing when calculating large mappings and allows for other metric types to be used.