rename MLIAP package to ML-IAP

src/ML-IAP/mliap_model_python.h

@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_MLIAP_MODEL_PYTHON_H
+#define LMP_MLIAP_MODEL_PYTHON_H
+
+#include "mliap_model.h"
+
+namespace LAMMPS_NS {
+
+class MLIAPModelPython : public MLIAPModel {
+ public:
+  MLIAPModelPython(LAMMPS *, char * = NULL);
+  ~MLIAPModelPython();
+  virtual int get_nparams();
+  virtual int get_gamma_nnz(class MLIAPData *);
+  virtual void compute_gradients(class MLIAPData *);
+  virtual void compute_gradgrads(class MLIAPData *);
+  virtual void compute_force_gradients(class MLIAPData *);
+  virtual double memory_usage();
+  void connect_param_counts();    // If possible convert this to protected/private and
+                                  // and figure out how to declare cython fn
+                                  // load_from_python as a friend.
+  int model_loaded;
+
+ protected:
+  virtual void read_coeffs(char *);
+
+ private:
+};
+
+}    // namespace LAMMPS_NS
+
+#endif