Fix wrong `n_floating` bug - Githubissues

GEMDAT-repos / GEMDAT

Python toolkit for molecular dynamics analysis

https://gemdat.readthedocs.io

Apache License 2.0

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Fix wrong `n_floating` bug #253

Closed stefsmeets closed 8 months ago

stefsmeets commented 8 months ago

This PR proposes a possible fix for #252. I believe diff_trajectory must be stored on Transitions instead of Trajectory.

Closes #252

Todo

[x] Add test for n_floating
[x] Change variable names to make more clear what it does
[x] Check numbers from test with previous
[x] test_rates
[x] test_activation_energies
[x] test_jump_diffusivity (used to be: 9.220713700212185e-09)
[x] test_correlation_factor (used to be: 0.1703355120150192)