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Test against openff-interchange-0.4.0beta1
#1930
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Original file line number | Diff line number | Diff line change |
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@@ -1,6 +1,7 @@ | ||
name: constructor | ||
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channels: | ||
- conda-forge/label/openff-interchange_rc | ||
- defaults | ||
- conda-forge | ||
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@@ -1,5 +1,6 @@ | ||
name: release-build | ||
channels: | ||
- conda-forge/label/openff-interchange_rc | ||
- conda-forge | ||
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dependencies: | ||
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Original file line number | Diff line number | Diff line change |
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@@ -1,4 +1,5 @@ | ||
complex.* | ||
complex_pointenergy.mdp | ||
receptor.* | ||
ligand.* | ||
protein.pdb |
Original file line number | Diff line number | Diff line change |
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@@ -1399,7 +1399,7 @@ def get_partial_charges(self, molecule: "Molecule", **kwargs: Any) -> Quantity: | |
""" | ||
from openff.interchange import Interchange | ||
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from openff.toolkit import Molecule, unit | ||
from openff.toolkit import Molecule | ||
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if not isinstance(molecule, Molecule): | ||
raise ValueError( | ||
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@@ -1412,9 +1412,11 @@ def get_partial_charges(self, molecule: "Molecule", **kwargs: Any) -> Quantity: | |
c.m | ||
for c in Interchange.from_smirnoff( | ||
force_field=self, topology=[molecule], **kwargs | ||
)["Electrostatics"].charges.values() | ||
)["Electrostatics"] | ||
._get_charges() | ||
There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. (not blocking) Is there still a public API point for getting the charges? Accessing the private API is a bit brittle so I'd prefer a public route if possible. There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. I'll look into why this change was necessary; it shouldn't have changed. A |
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.values() | ||
], | ||
unit.elementary_charge, | ||
"elementary_charge", | ||
) | ||
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def __getitem__(self, val: Union[str, ParameterHandler]) -> ParameterHandler: | ||
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For both packaging and testing yamls, should we set this to
pydantic >2
? Or is it redundant since it will be impossible to install this with a pydantic-1-compatible Interchange?There was a problem hiding this comment.
Choose a reason for hiding this comment
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pydantic >2
/pydantic >=2
would be unwise since that bets on current builds being compatible with Pydantic v3+ out of the box, which I don't trust.pydantic =2
should be fine, if a little redundant since the toolkit itself has no direct opinions on Pydantic compatibility