Incorrect updating of parameters
See original GitHub issueAn evil, sneaky bug that we introduced with the Cerberus refactoring. For the leap parameters, we are using the schema:
_LEAP_PARAMETERS_DEFAULT_SCHEMA = {'leap': {
'required': False,
'type': 'dict',
'schema': _LEAP_PARAMETERS_SCHEMA,
'default': {'parameters': []}} # Default for if the parameter is missing
}
so we are assigning the same list object to every molecule by default. This means, for example, that after adding the antechamber frcmod
file to the list of parameters of a molecule, we are effectively adding the same frcmod
file to every molecule.
I’m thinking of switching to use a default_setter
that creates a new list every time.
Issue Analytics
- State:
- Created 6 years ago
- Comments:5 (5 by maintainers)
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Top GitHub Comments
I think there are a couple other mutables in the schema, but they are wrapped in function calls so they get rebuilt per call anyways. This problem would also go away when we put in #824 i imagine, but there is no timeline for that so this should be fixed now
Not a copy of the whole schema per se, but a copy of the default value
{'parameters': []}}
since it’s a mutable type. I think that’s the only instance in which we use a mutable type as a default value based on a quick scan anyway.