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Fix duplicate registration of metatypes #414

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Merged
lohedges merged 3 commits into from
Mar 25, 2026
Merged

Fix duplicate registration of metatypes #414

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5a36e6b
Remove duplicate registers.
lohedges Mar 25, 2026
bcf73cf
Deduplicate metatypes per header.
lohedges Mar 25, 2026
4a5c029
Update CHANGELOG.
lohedges Mar 25, 2026
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5 changes: 5 additions & 0 deletions doc/source/changelog.rst
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Expand Up @@ -17,6 +17,11 @@ organisation on `GitHub <https://github.com/openbiosim/sire>`__.

* Please add an item to this CHANGELOG for any new features or bug fixes when creating a PR.

* Fixed duplicate converter registrations in the Python wrappers for OpenMM-related classes,
which caused ``RuntimeWarning: to-Python converter already registered`` warnings at import
time. Also fixed the autogeneration script (``scanheaders.py``) to deduplicate metatypes
so the issue does not recur when wrappers are regenerated.

* Fixed a bug in the AMBER prmtop writer where CMAP atom indices were calculated
incorrectly for systems containing more than one molecule with CMAP terms (e.g.
multi-chain glycoproteins).
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3 changes: 2 additions & 1 deletion wrapper/AutoGenerate/scanheaders.py
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Expand Up @@ -124,7 +124,8 @@ def addMetaType(self, classname):
if classname in skip_metatypes:
return

self._metatypes.append(classname)
if classname not in self._metatypes:
self._metatypes.append(classname)

def addAlias(self, classname, alias):
self._aliases[classname] = alias
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1 change: 0 additions & 1 deletion wrapper/Convert/SireOpenMM/SireOpenMM_properties.cpp
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Expand Up @@ -11,5 +11,4 @@
void register_SireOpenMM_properties()
{
register_property_container< SireOpenMM::QMEnginePtr, SireOpenMM::QMEngine >();
register_property_container< SireOpenMM::QMEnginePtr, SireOpenMM::QMEngine >();
}
6 changes: 0 additions & 6 deletions wrapper/Convert/SireOpenMM/SireOpenMM_registrars.cpp
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Expand Up @@ -15,16 +15,10 @@ void register_SireOpenMM_objects()
{

ObjectRegistry::registerConverterFor< SireOpenMM::NullQMEngine >();
ObjectRegistry::registerConverterFor< SireOpenMM::NullQMEngine >();
ObjectRegistry::registerConverterFor< SireOpenMM::PyQMCallback >();
ObjectRegistry::registerConverterFor< SireOpenMM::PyQMForce >();
ObjectRegistry::registerConverterFor< SireOpenMM::PyQMEngine >();
ObjectRegistry::registerConverterFor< SireOpenMM::PyQMCallback >();
ObjectRegistry::registerConverterFor< SireOpenMM::PyQMForce >();
ObjectRegistry::registerConverterFor< SireOpenMM::PyQMEngine >();
ObjectRegistry::registerConverterFor< SireOpenMM::LambdaLever >();
ObjectRegistry::registerConverterFor< SireOpenMM::LambdaLever >();
ObjectRegistry::registerConverterFor< SireOpenMM::PerturbableOpenMMMolecule >();
ObjectRegistry::registerConverterFor< SireOpenMM::PerturbableOpenMMMolecule >();
ObjectRegistry::registerConverterFor< SireOpenMM::TorchQMForce >();
ObjectRegistry::registerConverterFor< SireOpenMM::TorchQMEngine >();
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4 changes: 0 additions & 4 deletions wrapper/Move/SireMove_registrars.cpp
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Expand Up @@ -67,7 +67,6 @@ void register_SireMove_objects()
ObjectRegistry::registerConverterFor< SireMove::SimPacket >();
ObjectRegistry::registerConverterFor< SireMove::WeightedMoves >();
ObjectRegistry::registerConverterFor< SireMove::OpenMMMDIntegrator >();
ObjectRegistry::registerConverterFor< SireMove::OpenMMMDIntegrator >();
ObjectRegistry::registerConverterFor< SireMove::ZMatMove >();
ObjectRegistry::registerConverterFor< SireMove::Replicas >();
ObjectRegistry::registerConverterFor< SireMove::MTSMC >();
Expand All @@ -79,7 +78,6 @@ void register_SireMove_objects()
ObjectRegistry::registerConverterFor< SireMove::PrefSampler >();
ObjectRegistry::registerConverterFor< SireMove::VelocityVerlet >();
ObjectRegistry::registerConverterFor< SireMove::OpenMMPMEFEP >();
ObjectRegistry::registerConverterFor< SireMove::OpenMMPMEFEP >();
ObjectRegistry::registerConverterFor< SireMove::SupraSystem >();
ObjectRegistry::registerConverterFor< SireMove::RBWorkspace >();
ObjectRegistry::registerConverterFor< SireMove::SupraSimPacket >();
Expand All @@ -98,7 +96,6 @@ void register_SireMove_objects()
ObjectRegistry::registerConverterFor< SireMove::UniformInserter >();
ObjectRegistry::registerConverterFor< SireMove::DLMRigidBody >();
ObjectRegistry::registerConverterFor< SireMove::OpenMMFrEnergyST >();
ObjectRegistry::registerConverterFor< SireMove::OpenMMFrEnergyST >();
ObjectRegistry::registerConverterFor< SireMove::NullIntegratorWorkspace >();
ObjectRegistry::registerConverterFor< SireMove::AtomicVelocityWorkspace >();
ObjectRegistry::registerConverterFor< SireMove::RBWorkspaceJM >();
Expand All @@ -123,7 +120,6 @@ void register_SireMove_objects()
ObjectRegistry::registerConverterFor< SireMove::Ensemble >();
ObjectRegistry::registerConverterFor< SireMove::TitrationMove >();
ObjectRegistry::registerConverterFor< SireMove::OpenMMFrEnergyDT >();
ObjectRegistry::registerConverterFor< SireMove::OpenMMFrEnergyDT >();
ObjectRegistry::registerConverterFor< SireMove::NullSupraSubMove >();
ObjectRegistry::registerConverterFor< SireMove::SameMoves >();

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