45 lines
1.5 KiB
C++
45 lines
1.5 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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#ifndef LMP_MLIAP_MODEL_PYTHON_H
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#define LMP_MLIAP_MODEL_PYTHON_H
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#include "mliap_model.h"
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namespace LAMMPS_NS {
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class MLIAPModelPython : public MLIAPModel {
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public:
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MLIAPModelPython(LAMMPS *, char * = nullptr, bool is_child=false);
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~MLIAPModelPython() override;
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int get_nparams() override;
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int get_gamma_nnz(class MLIAPData *) override;
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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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double memory_usage() override;
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void connect_param_counts(); // If possible convert this to protected/private and
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// and figure out how to declare cython fn
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// load_from_python as a friend.
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int model_loaded;
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protected:
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void read_coeffs(char *) override;
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private:
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};
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} // namespace LAMMPS_NS
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#endif
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