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Add more documentation, rework hoomd force obj creation, add methods to save potential table files and pickle forcefields #36

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merged 14 commits into from
Feb 27, 2024

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@chrisjonesBSU chrisjonesBSU commented Feb 26, 2024

This is another PR following up the refactoring and move to hoomd4. It does a few things:

  1. Adds more doc strings
  2. Add type hints
  3. Clean up imports
  4. Moves the creation of the hoomd force objects outside of State and into MSIBI.
  5. Method to smooth the potential being optimized
  6. Method to save the potential being optimized to a table
  7. Method to save all forces in the query simulations to a pickle file

@marjanalbooyeh marjanalbooyeh merged commit d0ce2a8 into cmelab:master Feb 27, 2024
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