Position matrix size does not need to match number of atoms (it can be greater)

[andrewtarzia]

Not super important, but worth noting that the position matrix size can be >= number of atoms without throwing an exception.

[lukasturcani]

wait.. explain?

[andrewtarzia]

If you use stk.BuildingBlock.init(atoms=...,bonds=...,position_matrix=...) you only get can exception if len(position_matrix) < len(atoms) (this is correct). But if there are more positions than atoms, stk just uses the positions needed for the desired atoms and does not throw an exception. This could lead to weird behaviour?

[andrewtarzia]

This is more about making stk safer, while the issue is actually just user error

[lukasturcani]

ah damn -- good spot!