GEMDAT-repos / GEMDAT

Python toolkit for molecular dynamics analysis
https://gemdat.readthedocs.io
Apache License 2.0
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Orientations methods wrongly assume primitive-to-conventional transformation #287

Closed tfamprikis closed 3 months ago

tfamprikis commented 3 months ago

e.g.

Orientations.get_symmetric_traj() first does Orientations.get_conventional_coordinates()

these should be independent transformations. sometimes you wanna use one, the other, both, etc.