Bug Description
RMG documentation (12.1.2 Forbidden Groups) reads as if you can specify a forbidden species or molecule inside the groups.py file inside a specific kinetics family's folders. It mentions that you can "simply replace the 'group' keyword with 'molecule' or 'species'". In reality, this cannot be done in groups.py, and raises an error that 'species' or 'molecule' is not recognized:
TypeError: load_forbidden() got an unexpected keyword argument 'species'
I believe forbidding species and molecules can be done in the global forbidden structure database only. The documentation should probably be updated to make this clear.
How To Reproduce
- Add in a forbidden species in any of the groups.py. I did something kind of like:
forbidden(
label = "C_quintet",
species =
"""
multiplicity 5
1 C u4 p0
""",
shortDesc = u"""""",
longDesc =
u"""
""",
)
in the groups.py file in the halocarbene_CO_dimerization kinetics family.
Expected Behavior
Expected no error, and expected that the database could be loaded properly at the beginning of the RMG job.
Installation Information
OS: macOS 12.1
Python: Python 3.7.11
RMG version information: RMG-Py v3.1.0