47 lines
1.6 KiB
C++
47 lines
1.6 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Matt Bettencourt (NVIDIA)
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------------------------------------------------------------------------- */
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#ifndef LMP_MLIAP_MODEL_PYTHON_KOKKOS_H
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#define LMP_MLIAP_MODEL_PYTHON_KOKKOS_H
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#include "mliap_model_python.h"
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#include "mliap_model_kokkos.h"
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#include "kokkos_type.h"
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namespace LAMMPS_NS {
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template <class DeviceType>
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class MLIAPModelPythonKokkos : public MLIAPModelPython, public MLIAPModelKokkos<DeviceType> {
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public:
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MLIAPModelPythonKokkos(LAMMPS *, char * = nullptr);
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~MLIAPModelPythonKokkos();
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void read_coeffs(char *fname);
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void compute_gradients(class MLIAPData *) override;
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void compute_gradgrads(class MLIAPData *) override;
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void compute_force_gradients(class MLIAPData *) override;
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void connect_param_counts();
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};
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class MLIAPModelPythonKokkosDevice: public MLIAPModelPythonKokkos<LMPDeviceType> {
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};
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} // namespace LAMMPS_NS
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#endif
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