Added some author credits

src/MLIAP/compute_mliap.cpp

@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Aidan Thompson (SNL)
+------------------------------------------------------------------------- */
+
 #include <cstring>
 
 #include "mliap_data.h"

src/MLIAP/mliap_data.cpp

@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Aidan Thompson (SNL)
+------------------------------------------------------------------------- */
+
 #include "mliap_data.h"
 
 #include "atom.h"

src/MLIAP/mliap_descriptor.cpp

@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Aidan Thompson (SNL)
+------------------------------------------------------------------------- */
+
 #include "mliap_descriptor.h"
 
 using namespace LAMMPS_NS;

src/MLIAP/mliap_descriptor_snap.cpp

@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Aidan Thompson (SNL)
+------------------------------------------------------------------------- */
+
 #include "mliap_descriptor_snap.h"
 
 #include "atom.h"

src/MLIAP/mliap_model.cpp

@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Aidan Thompson (SNL)
+------------------------------------------------------------------------- */
+
 #include "mliap_model.h"
 
 #include "comm.h"

src/MLIAP/mliap_model_linear.cpp

@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Aidan Thompson (SNL)
+------------------------------------------------------------------------- */
+
 #include "mliap_model_linear.h"
 #include "pair_mliap.h"
 #include "mliap_data.h"

src/MLIAP/mliap_model_python.cpp

@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Nicholas Lubbers (LANL)
+------------------------------------------------------------------------- */
+
 #include <Python.h>
 #include "mliap_model_python.h"
 #include "mliap_model_python_couple.h"

src/MLIAP/mliap_model_quadratic.cpp

@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Aidan Thompson (SNL)
+------------------------------------------------------------------------- */
+
 #include "mliap_model_quadratic.h"
 #include "pair_mliap.h"
 #include "mliap_data.h"

src/MLIAP/mliappy_pytorch.py

@@ -1,3 +1,20 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   http://lammps.sandia.gov, 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.
+# -------------------------------------------------------------------------
+
+# ----------------------------------------------------------------------
+#   Contributing author: Nicholas Lubbers (LANL)
+# -------------------------------------------------------------------------
+
 import numpy as np
 import torch
 

src/MLIAP/pair_mliap.cpp

@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Aidan Thompson (SNL)
+------------------------------------------------------------------------- */
+
 #include "pair_mliap.h"
 
 #include "mliap_data.h"