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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.
The text was updated successfully, but these errors were encountered:
(reported elsewhere)
X.dynamics().run().commit()
andX.minimisation().run().commit()
should return a result that is the same type asX
. 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 returnedsire.system.System
.The tutorial is the source of truth, and this says it should return
X
, i.e.mol.minimisation().run().commit()
should return aMolecule
ismol
is aMolecule
. This is less surprising than returning aSystem
.The text was updated successfully, but these errors were encountered: