Raise error when disordered structure is passed to Transitions
#364
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This PR changes how disordered species are handled by
Transitions
. It now raises an error, because the analysis does not work with disordered species. I also added thisTransitions.from_trajectory
), so it now breaks at the earliest possible stage. I added a functiongemdat.utils.remove_disorder_from_species
to help 'fix' the structure.This fixes 2 issues with the current code:
sites
in-place. This can give unintended side effectssites
before using theTransitions
code. This prevents unwanted changes to the structure and places control for making sure the structure is what they wanted with the users.Usage:
Closes #343