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I'm tracking down an odd issue where it seems like the pint.Quantity wrapped np.float32 is causing problems when molecule.to_openeye() is called afterwards:
Traceback (most recent call last):
File "/lila/data/chodera/chodera/espaloma_charge/scripts/hydration-free-energies/compare-models.py", line 265, in <module>
cli()
File "/lila/home/chodera/miniconda/envs/hydration/lib/python3.10/site-packages/click/core.py", line 1130, in __call__
return self.main(*args, **kwargs)
File "/lila/home/chodera/miniconda/envs/hydration/lib/python3.10/site-packages/click/core.py", line 1055, in main
rv = self.invoke(ctx)
File "/lila/home/chodera/miniconda/envs/hydration/lib/python3.10/site-packages/click/core.py", line 1657, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/lila/home/chodera/miniconda/envs/hydration/lib/python3.10/site-packages/click/core.py", line 1404, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/lila/home/chodera/miniconda/envs/hydration/lib/python3.10/site-packages/click/core.py", line 760, in invoke
return __callback(*args, **kwargs)
File "/lila/data/chodera/chodera/espaloma_charge/scripts/hydration-free-energies/compare-models.py", line 194, in errors
oemol = charged_molecule.to_openeye()
File "/lila/home/chodera/miniconda/envs/hydration/lib/python3.10/site-packages/openff/toolkit/topology/molecule.py", line 4791, in to_openeye
return toolkit_registry.call(
File "/lila/home/chodera/miniconda/envs/hydration/lib/python3.10/site-packages/openff/toolkit/utils/toolkit_registry.py", line 356, in call
raise e
File "/lila/home/chodera/miniconda/envs/hydration/lib/python3.10/site-packages/openff/toolkit/utils/toolkit_registry.py", line 352, in call
return method(*args, **kwargs)
File "/lila/home/chodera/miniconda/envs/hydration/lib/python3.10/site-packages/openff/toolkit/utils/openeye_wrapper.py", line 1504, in to_openeye
oe_atom.SetPartialCharge(
File "/lila/home/chodera/miniconda/envs/hydration/lib/python3.10/site-packages/openeye/oechem.py", line 13912, in SetPartialCharge
return _oechem.OEAtomBase_SetPartialCharge(self, arg2)
TypeError: in method 'OEAtomBase_SetPartialCharge', argument 2 of type 'double'
but np.float64 generated by the other toolkit wrappers appears to be fine.
I'll try to create a minimal test case here once I figure out what is going on.
I'm tracking down an odd issue where it seems like the
pint.Quantity
wrappednp.float32
is causing problems whenmolecule.to_openeye()
is called afterwards:but
np.float64
generated by the other toolkit wrappers appears to be fine.I'll try to create a minimal test case here once I figure out what is going on.
In the meantime, I'll make changes to follow this convention used in the toolkit in the
hydration
branch.The text was updated successfully, but these errors were encountered: