wiederm / endstate_correction

Endstate corrections from MM to QML potential

https://wiederm.github.io/endstate_correction/

MIT License

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Closed saratk1 closed 2 years ago

saratk1 commented 2 years ago

Description

Functions for plotting torsion profiles were added to the analysis module. Visualization of trajectories was updated.

[x] add functions for plotting torsion profiles to analysis.py
[x] provide notebook for plotting torsion profiles
[x] update visualization of trajectories (sampling and after switching)
[x] change test system in test_analysis.py + provide corresponding .pickle files

codecov-commenter commented 2 years ago

Merging #27 (71f92e1) into main (d97a02e) will decrease coverage by 14.53%. The diff coverage is 10.22%.