Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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old updated for bandit #1078

Closed AdriaPerezCulubret closed 9 months ago

AdriaPerezCulubret commented 9 months ago

These are some old changes I had on a local repository from some time ago. They are old, but some are a bit substantial to AdaptiveBandit's algorithm. Also includes an option to use macrostates to compute rewards.