With #423 we can now pass an iterable to SMIRNOFFTemplateGenerator, allowing users to define multiple offxmls.
The current SystemGenerator docstring does not currently reflect this:
|
small_molecule_forcefield : str, optional, default='openff-2.2.0' |
At the minimum, it may be good to update this docstring. I also wonder if we need some more type checking in the GAFF and Espaloma template generators so that they can catch a case where someone passed in an iterable intsead of a string.
With #423 we can now pass an iterable to SMIRNOFFTemplateGenerator, allowing users to define multiple offxmls.
The current SystemGenerator docstring does not currently reflect this:
openmmforcefields/openmmforcefields/generators/system_generators.py
Line 90 in 0fdae52
At the minimum, it may be good to update this docstring. I also wonder if we need some more type checking in the GAFF and Espaloma template generators so that they can catch a case where someone passed in an iterable intsead of a string.