Open IAlibay opened 3 hours ago
I ran into this myself at some point recently; it's be nice to just error out early if any molecules in that list don't have partial charges for all atoms. There are some esoteric cases in which extra molecules could be passed in without charges if they're not going to match molecules, but I'd rather just enforce a simpler rule.
Definitely not a big issue, mostly opening it because @mattwthompson told me to raise these issues 😅
Description
Passing an uncharged Molecule through
charge_from_molecule
leads to a TypeError when trying to iterate over None. The traceback is clear, but the error message could be better for users.Reproduction
Output
TypeError: 'NoneType' object is not iterable
Software versions
Interchange v0.3.29