Winfried Ripken

This is a port of the original implementation to PyTorch Lightning modules for extended flexibility. I have also added references to two example datasets I used for experimenting. The edge...

Quantify randomness of shuffle in squirrel

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# Description Introduce a function to measure the randomness of a shuffle operation in the squirrel pipeline by implementing a simple example driver, random sampling and comparing the distances of...

I tried to find the thermostat relaxation times from the configs. [Here](https://github.com/kyonofx/MDsim/blob/main/configs/simulate/ethanol.yml) and for other similar configs, it seems that the thermostat relaxation time for nose hoover is set to...