[WIP] MDTraj analysis wrapper - #1246

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MBartkowiakSTFC wants to merge 9 commits into

maciej/mdtraj-wrapper

Commits on Jul 24, 2026

Create basic API for MDTraj analysis
MBartkowiakSTFC
committed
e4ae058
Enable MDTrajAnalysis in the GUI
MBartkowiakSTFC
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591afff
Build bonds in mdtraj topology
MBartkowiakSTFC
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ff00a9f
Write out hydrogen bond statistics from mdtraj
MBartkowiakSTFC
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b6646a7
Speed up bond statistics writeout and improve docstrings
MBartkowiakSTFC
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0f83fa5
Rearrange class hierarchy around MDTrajAnalysis
MBartkowiakSTFC
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d3226e0
Disable MDTrajAnalysis if mdtraj is missing
MBartkowiakSTFC
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7fa3ad8
Break up MDTraj hydrogen bond analysis
MBartkowiakSTFC
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250437b
Add lengths and angles to hydrogen bond output
MBartkowiakSTFC
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42c30b4