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minimisation().commit() and dynamics().commit() return the wrong type #137

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chryswoods opened this issue Dec 12, 2023 · 0 comments · Fixed by #138
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minimisation().commit() and dynamics().commit() return the wrong type #137

chryswoods opened this issue Dec 12, 2023 · 0 comments · Fixed by #138
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(reported elsewhere)

X.dynamics().run().commit() and X.minimisation().run().commit() should return a result that is the same type as X. However, this has never been the case for .dynamics(), and since 2023.4.0, has not been the case for .minimisation(). In both cases, these returned sire.system.System.

The tutorial is the source of truth, and this says it should return X, i.e. mol.minimisation().run().commit() should return a Molecule is mol is a Molecule. This is less surprising than returning a System.

@chryswoods chryswoods added the bug Something isn't working label Dec 12, 2023
@chryswoods chryswoods self-assigned this Dec 12, 2023
@chryswoods chryswoods mentioned this issue Dec 12, 2023
@chryswoods chryswoods linked a pull request Dec 12, 2023 that will close this issue
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