Bespoke clean up #77
Bespoke clean up #77
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…e torsions. Correct TD base settings in line with torsiondrive, use qcsubmit optimisation spec.
| program: str = Field(..., description="The program to use to evaluate the model.") | ||
| model: Model = Field(..., description=str(Model.__doc__)) | ||
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Did you want to replace these with the QCSpec model at some point?
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Yes I think the validation in the QCSpec model should help avoid a lot of errors Ill swap these fields out for a qc_spec field.
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This is done in df5a6bf but this means that the qc cache now depends on arbitrary fields like the spec name and spec description, maybe the QCSpec object should be split in qcsubmit to offer a version without these fields but which still offers the validation?
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Ahh true... yeah I think splitting would be good! Would it be worth revisiting openforcefield/openff-qcsubmit#152 at the same time?
We could also expose it as a setting of the service itself: https://github.com/openforcefield/bespoke-fit/blob/master/openff/bespokefit/executor/services/settings.py |
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This pull request introduces 1 alert when merging df5a6bf into dffb29e - view on LGTM.com new alerts:
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Description
This PR fixes some small issues in the bespokefit pipeline and simplifies some of the models.
Todos
Notable points that this PR has either accomplished or will accomplish.
initial_parameter_valuesto return all of the fitting attributes per parameterQuestions
Status