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popelier-group / ichor

Computational Chemistry Data Management Library for Machine Learning Force Field Development
https://ichor.readthedocs.io/
MIT License
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Trajectory analysis #36

Closed FabioFalcioni closed 1 year ago

FabioFalcioni commented 1 year ago

Added classes TrajectoryAnalysis and Stability for analysis of single molecule simulations/trajectories. For now it works only for distribution of distances, but the TrajectoryAnalysis class can be easily extended to work with other properties.

m-julian commented 1 year ago

Should work fine, but can you check that it works correctly when you can? @FabioFalcioni