openff-interchange
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`experimental/openmmforcefields/gaff.ipynb` is failing on openff-docs
The experimental/openmmforcefields/gaff.ipynb
notebook has been failing on openff-docs since the release of 0.3.26.
Here's the error:
nbclient.exceptions.CellExecutionError: An error occurred while executing the following cell:
------------------
imported.visualize()
------------------
---------------------------------------------------------------------------
AttributeError Traceback (most recent call last)
Cell In[4], line 1
----> 1 imported.visualize()
File ~/micromamba/envs/openff-docs-examples/lib/python3.10/site-packages/openff/interchange/components/interchange.py:318, in Interchange.visualize(self, backend, include_virtual_sites)
315 original_positions = self.topology.get_positions()
317 try:
--> 318 self.topology.set_positions(self.positions)
319 widget = self.topology.visualize()
320 except (
321 MissingConformersError,
322 IncompatibleUnitError,
323 ValueError,
324 ) as error:
File ~/micromamba/envs/openff-docs-examples/lib/python3.10/site-packages/openff/toolkit/topology/topology.py:2175, in Topology.set_positions(self, array)
2173 molecule._conformers = [array[start:stop]]
2174 else:
-> 2175 molecule.conformers = [array[start:stop]] # type: ignore[misc]
2176 else:
2177 molecule.conformers[0:1] = [array[start:stop]]
AttributeError: can't set attribute 'conformers'
First failed build: https://github.com/openforcefield/openff-docs/actions/runs/8730323982/job/23976462898
Last successful build: https://github.com/openforcefield/openff-docs/actions/runs/8714190660/job/23903993121
See more builds here: https://github.com/openforcefield/openff-docs/actions/workflows/cookbook_preproc.yaml
Environment file: https://github.com/openforcefield/openff-docs/blob/main/devtools/conda-envs/examples_env.yml
The notebook is currently being skipped: https://github.com/openforcefield/openff-docs/blob/288ae36533136e8e92ac9741238860166b7bcb63/source/ext/cookbook/globals.py#L85
Thanks, this is super helpful context; it took a few minutes but the cause is https://github.com/openforcefield/openff-toolkit/pull/1798/files#diff-7d24b44bfbe7c449b9ecc60a9129b430131efe1dadf2629e97015267f4a0e9edR37-R67
This makes me realize there is potential value in bleeding-edge notebook execution, though I don't have the time to set that up right now
I'll also keep this skipped until openmmforcefields
supports newer AmberTools than 22, which is too old for our stack to be constrained to
https://github.com/openmm/openmmforcefields/issues/280