Skip to content

RMG documentation (12.1.2 Forbidden Groups) includes incorrect instructions about forbidding molecules and species #2493

@Nora-Khalil

Description

@Nora-Khalil

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

  1. 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

Metadata

Metadata

Assignees

Labels

bugbug which will never be closed by the actions bot

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions