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It never worked for me either, Trevor suggested this workaround to me using glob to get the folders and this works, it goes here if this feature is still of interest to anyone, https://github.com/leeping/forcebalance/blob/master/src/optimizer.py#L889 |
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Ahh sorry, I see that you already made required changes, please ignore the previous comment. |
j-wags
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This should be good to merge if you're OK with the amoeba test beginning to fail (not sure about all the context there so it's your call)
- (not blocking, commented in this review) One stray debug statement left over.
- (your call) The CI is showing a new error:
FAILED src/tests/test_engine.py::TestAmoebaWater6::test_interaction_energy - IndexError: list index out of range
The OpenFF unit string is incompatible with evaluated parameters (evaluated parameters are not independently optimized, but are functions of other parameters). As a temporary fix, units have been disabled for evaluated parameters. @j-wags : Your input could be helpful here, would OpenFF ever want evaluated parameters with units?
"Ever" is a big word, but if it hasn't been working since unit-bearing values in SMIRNOFF started being written as full quantities (around 2019?) then I think we're good without it.
Co-authored-by: Jeff Wagner <jwagnerjpl@gmail.com>
In
forcefield.py:CopyAmoebaVdwParameterssuch that type parameters and type pair parameters are copied.<Angle .../>inAmoebaOutOfPlaneBendForceIn
objective.py:In
studies:TODO:
make-vdata.py.