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plug memory leak in SO3 descriptor for pair style mliap/kk

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This commit is contained in:
Axel Kohlmeyer
2025-04-06 10:25:56 -04:00
parent cf3ffb9dfc
commit d4bcd3b7eb
2 changed files with 10 additions and 0 deletions
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9
src/KOKKOS/mliap_descriptor_so3_kokkos.cpp
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@ -28,6 +28,7 @@
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
template <class DeviceType>
MLIAPDescriptorSO3Kokkos<DeviceType>::MLIAPDescriptorSO3Kokkos(LAMMPS *lmp, char *paramfilename)
// TODO: why take self as param, shouldn't be needed
@ -39,6 +40,14 @@ MLIAPDescriptorSO3Kokkos<DeviceType>::MLIAPDescriptorSO3Kokkos(LAMMPS *lmp, char
/* ---------------------------------------------------------------------- */
template <class DeviceType>
MLIAPDescriptorSO3Kokkos<DeviceType>::~MLIAPDescriptorSO3Kokkos()
{
delete so3ptr_kokkos;
}
/* ---------------------------------------------------------------------- */
template <class DeviceType>
void MLIAPDescriptorSO3Kokkos<DeviceType>::compute_descriptors(class MLIAPData *data_)
{

1
src/KOKKOS/mliap_descriptor_so3_kokkos.h
View File

@ -29,6 +29,7 @@ class MLIAPDescriptorSO3Kokkos :
public MLIAPDescriptorKokkos<DeviceType> {
public:
MLIAPDescriptorSO3Kokkos(LAMMPS *, char *);
~MLIAPDescriptorSO3Kokkos() override;
void compute_descriptors(class MLIAPData *) override;
void compute_forces(class MLIAPData *) override;