ENH: Actually write out the trajectory id#53
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... for the geometry steps
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... for the geometry steps.
This allows one to reconstruct the trajectory corresponding to the log by simply using something like this:
https://github.com/HaoZeke/chemparseplot/blob/0adf71840177728b84829a0f0fa731769f14023a/chemparseplot/parse/sella/saddle_search.py#L227-L234
More specifically it is the difference between getting:
Compared to what is currently written out, i.e:
Of course it is up to the user to decide what is relevant, the full trajectory (first) includes all HF calculations, and the second one contains the geometry steps only (what's in the log file).
Either way, the point is that the code needs to write out the trajectory IDs in the log.