Fix descriptor_calculator for CREST output

EPiCs-group / obelix

An automated workflow for generation & analysis of bidentate ligand containing complexes

https://epics-group.github.io/obelix/

GNU General Public License v3.0

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Fix descriptor_calculator for CREST output #5

Closed akalikadien closed 1 year ago

akalikadien commented 1 year ago

In cases where properties could only be calculated for a subset of the conformers (but not all), the boltzmann averaging fails since the dimensions for energies (weights) and properties don't match