Open lilyminium opened 8 months ago
@lilyminium thanks for the report! @yuanqing-wang Can you take a look at this?
Sorry for the delay, @lilyminium . Yes a hydrogen would indeed trigger an error, which was the designed behavior, since we assume that there are always some angles in the system. Maybe we should consider flagging this earlier.
Noticed while using Espaloma to assign charges to a batch of molecules -- as far as I can tell, any 2-atom molecule results in an indexing error when trying to create a
esp.Graph
. Example input:Software versions Espaloma 0.3.2