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Features/rmsd rmsf#381

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schampoux wants to merge 7 commits intostagingmacrocosm-os/folding:stagingfrom features/rmsd-rmsfmacrocosm-os/folding:features/rmsd-rmsfCopy head branch name to clipboard

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Commits on Feb 21, 2025

• Clarify distinction between errors during evaluation and errors during validation.

  schampoux

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• errors during evaluation raise EvaluationError

  schampoux

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  b98110e

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• add compute_rmsd to ops

  schampoux

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  227df2d

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• create a reference simulation for rmsd calculation, alter evaluate() to return rmsd

  schampoux

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  716ac50

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• adjust calculate_rmsd function

  schampoux

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  b7cf2f7

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• add rmsd reporter class to reporters.py

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• adjust evaluate() to accommodate for additions.

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  ee2971b

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