Desorption criterion update, Site classification bugfix - #492
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Desorption frame logic in OutputDesorptionTrajectory now uses the H-H distance and H2-surface distance to determine the desorption transition state as the moment where the H-H distance decreases below the H-surface distance for the first time before desorption, where desorption is defined as the H2 centre of mass being above a distance threshold from the highest non-H atom in surface normal direction.
(cherry picked from commit 10b01b4)
(cherry picked from commit e23b864)
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