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Bond angles dihedrals#139

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brittyscience wants to merge 25 commits intomainur-whitelab/md-agent:mainfrom bond_angles_dihedralsur-whitelab/md-agent:bond_angles_dihedralsCopy head branch name to clipboard

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Commits on Jun 7, 2024

• bond angles dihedrals backbone code

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  5dcba38

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Commits on Jun 8, 2024

• path registry and code revisions

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  520e16c

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• revised class descriptions for clarity

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• merge from main

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Commits on Jun 9, 2024

• unit test

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  06d5561

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• minor changes to the bond_angle file

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  64e64b9

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• minor changes to the bond_angle file

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• added try except to every run function

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Commits on Jun 12, 2024

• Merge branch 'main' into bond_angles_dihedrals

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Commits on Jun 13, 2024

• a hopeful small correction to pass the git check

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Commits on Jun 14, 2024

• updated the toools to include Ram plot.

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Commits on Jun 16, 2024

• added type hint, added graphs, save to path and file, added helper function

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Commits on Jun 21, 2024

• updated unit test

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Commits on Jun 24, 2024

• Co-authored-by: Quinny Campbell <[email protected]>

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• did some tweaking to try to get unit test to be functional.

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Commits on Jun 25, 2024

• waving white flag. Need a second set of eyes to see what I am missing on my unit test

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Commits on Jan 23, 2025

• Merge branch 'main' into bond_angles_dihedrals

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Commits on Jan 24, 2025

• ComputeAngle tool implementation

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  16c0be9

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• removing unnecesary angle tools

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• adding small peptide traj in conftest.py

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• adding initial tests that check correct workflow for angle tool

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Commits on Jan 27, 2025

• redoing chi angle analysis for computeangle tools

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• typo

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Commits on Jan 28, 2025

• fixing input error (Removing path registry as input) in the analyze angles function

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  01ebab5

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• fixing typos and input descriptions

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