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Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy and a simple example is provided

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This commit is contained in:
Matt Bettencourt
2022-11-14 17:49:00 +01:00
parent 07fe2fa29d
commit d47acfc0c4
14 changed files with 742 additions and 38 deletions
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src/ML-IAP/mliap_model_python.h
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@ -20,7 +20,7 @@ namespace LAMMPS_NS {
class MLIAPModelPython : public MLIAPModel {
public:
MLIAPModelPython(LAMMPS *, char * = nullptr);
MLIAPModelPython(LAMMPS *, char * = nullptr, bool is_child=false);
~MLIAPModelPython() override;
int get_nparams() override;
int get_gamma_nnz(class MLIAPData *) override;