Fix issue #487 - #488

Merged

lohedges merged 31 commits into

develfrom

fix_487

Sep 24, 2026

Commits on Sep 23, 2026

Keep SireBase::Property as a base when generating SireOpenMM wrappers.
lohedges
committed
dd09a07
Build SireOpenMM with C++20 on MSVC when Torch is found (libtorch >= 2.13)
lohedges
committed
d01d849
Unhide ID::map(MoleculeView) overloads in Idx classes for GCC 13+.
lohedges
committed
bdebd55
Remove CHANGELOG entry as it's not user facing.
lohedges
committed
5102369
Unhide base-class overloads in HMCVelGen, TransformedSpace and Mopac.
lohedges
committed
4c67573
Fix MoleculeGroup::version() returning a dangling reference into its workspace.
lohedges
committed
817e01c
Hold the Molecule in is_water so its data reference can't dangle.
lohedges
committed
0b250f2
Fix CMAPFunctions::set comparing atom0 with the unmapped atom4 index.
lohedges
committed
8aea53e
Fix -Wsign-compare warnings in corelib.
lohedges
committed
4681d09
Fix -Wreorder warnings by matching initializer order to declarations.
lohedges
committed
2fb33e6
Silence -Wclass-memaccess on deliberate memcpy of plain-data arrays.
lohedges
committed
a9bb54f
Fix NMatrix * Vector returning a zero vector for non-3x3 matrices.
lohedges
committed
57feff0
Remove unused debug counters and timers flagged by -Wunused-but-set-variable
lohedges
committed
16ce08b
Iterate by reference in SelectorM::add to avoid copying each selector.
lohedges
committed
f2685e3
Catch SireError::invalid_key by reference instead of by value.
lohedges
committed
8ef678e
Describe angle, dihedral, improper, match and view selections in Select::toString.
lohedges
committed
78b474d
Initialise the unused has_prop pointer in write_trr.
lohedges
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9791c62
Fix dangling reference to temporary CLJAtoms IDs in CLJWorkspace::isSingleID.
lohedges
committed
3f0a623
Initialise ZmatrixResidue rotate and translate in the constructor.
lohedges
committed
57b68e9
Add exact Symbol == Symbol overload to avoid C++20 ambiguity on MSVC.
lohedges
committed
9fe533c
Compute energies per branch in calculateGradient so none are read unset.
lohedges
committed
0f7090f
Throw on unknown combining rules so sigma_avg can't be used unset.
lohedges
committed
3294825
Build NaN-dependent sources with -fno-finite-math-only under -ffast-math.
lohedges
committed
5719bfd
Replace deprecated shared_ptr::unique() with use_count() == 1.
lohedges
committed
6600abb
Replace deprecated QTime timer and bare endl with QElapsedTimer and Qt::endl.
lohedges
committed
9ade128
Remove unused helpers and fix a backslash-continued comment.
lohedges
committed
fea8852
Fix dangling reference to temporary AABox center in CloseMols::recalculate.
lohedges
committed
6289633
Update CHANGELOG.
lohedges
committed
0844bf6
Hold the Molecule in ForceFieldInfo so its data reference can't dangle.
lohedges
committed
d3766c3

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Fix issue #487 - #488

Fix issue #487#488
lohedges merged 31 commits into
develfrom
fix_487

Commits on Sep 23, 2026

Keep SireBase::Property as a base when generating SireOpenMM wrappers.

Build SireOpenMM with C++20 on MSVC when Torch is found (libtorch >= 2.13)

Unhide ID::map(MoleculeView) overloads in Idx classes for GCC 13+.

Remove CHANGELOG entry as it's not user facing.

Unhide base-class overloads in HMCVelGen, TransformedSpace and Mopac.

Fix MoleculeGroup::version() returning a dangling reference into its workspace.

Hold the Molecule in is_water so its data reference can't dangle.

Fix CMAPFunctions::set comparing atom0 with the unmapped atom4 index.

Fix -Wsign-compare warnings in corelib.

Fix -Wreorder warnings by matching initializer order to declarations.

Silence -Wclass-memaccess on deliberate memcpy of plain-data arrays.

Fix NMatrix * Vector returning a zero vector for non-3x3 matrices.

Remove unused debug counters and timers flagged by -Wunused-but-set-variable

Iterate by reference in SelectorM::add to avoid copying each selector.

Catch SireError::invalid_key by reference instead of by value.

Describe angle, dihedral, improper, match and view selections in Select::toString.

Initialise the unused has_prop pointer in write_trr.

Fix dangling reference to temporary CLJAtoms IDs in CLJWorkspace::isSingleID.

Initialise ZmatrixResidue rotate and translate in the constructor.

Add exact Symbol == Symbol overload to avoid C++20 ambiguity on MSVC.

Compute energies per branch in calculateGradient so none are read unset.

Throw on unknown combining rules so sigma_avg can't be used unset.

Build NaN-dependent sources with -fno-finite-math-only under -ffast-math.

Replace deprecated shared_ptr::unique() with use_count() == 1.

Replace deprecated QTime timer and bare endl with QElapsedTimer and Qt::endl.

Remove unused helpers and fix a backslash-continued comment.

Fix dangling reference to temporary AABox center in CloseMols::recalculate.

Update CHANGELOG.

Hold the Molecule in ForceFieldInfo so its data reference can't dangle.

Commits on Sep 24, 2026

Add pytorch as a Windows host dependency so libtorch is a run dependency.

Warn when the Sire OpenMM plugin fails to load instead of failing silently.