Eliminated a few mistakes,s till not working

examples/snap/in.grid.pair

@@ -56,6 +56,6 @@ pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
 	${rcutfac} ${rfac0} ${twojmax} ${radelem} &
 	${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
 	quadraticflag ${quad} switchflag ${switch}
-pair_coeff * *
+pair_coeff * * Al
 
 run 0

src/ML-SNAP/pair_sna_grid.cpp

@@ -53,14 +53,11 @@ PairSNAGrid::~PairSNAGrid()
 
 /* ---------------------------------------------------------------------- */
 
-void PairSNAGrid::init()
+void PairSNAGrid::init_style()
 {
   if (force->pair == nullptr)
     error->all(FLERR,"Pair sna/grid requires a pair style be defined");
 
-  if (cutmax > force->pair->cutforce)
-    error->all(FLERR,"Pair sna/grid cutoff is longer than pairwise cutoff");
-
   // need an occasional full neighbor list
 
   int irequest = neighbor->request(this,instance_me);
@@ -70,7 +67,13 @@ void PairSNAGrid::init()
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->occasional = 1;
 
+  snaptr = new SNA(lmp, rfac0, twojmax,
+                   rmin0, switchflag, bzeroflag,
+                   chemflag, bnormflag, wselfallflag, nelements);  
+  ndesc = ndesc_base + snaptr->ncoeff;
+  printf("ndesc = %d\n", ndesc);
   snaptr->init();
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -173,8 +176,6 @@ void PairSNAGrid::compute(int eflag, int vflag)
 
 void PairSNAGrid::settings(int narg, char ** arg)
 {
-  double rfac0, rmin0;
-  int twojmax, switchflag, bzeroflag, bnormflag, wselfallflag;
 
   // call base class first
 
@@ -232,6 +233,8 @@ void PairSNAGrid::settings(int narg, char ** arg)
     }
   }
 
+  printf("settings cutmax = %g \n",cutmax);
+  
   // process optional args
 
   int iarg = nargmin;

src/ML-SNAP/pair_sna_grid.h

@@ -29,7 +29,7 @@ class PairSNAGrid : public PairGrid {
   PairSNAGrid(class LAMMPS *);
   ~PairSNAGrid();
 
-  void init();
+  void init_style();
   void init_list(int, class NeighList *);
   void settings(int, char **);
   void compute(int, int);
@@ -43,9 +43,12 @@ class PairSNAGrid : public PairGrid {
   double *radelem;
   double *wjelem;
   int *map;    // map types to [0,nelements)
-  int nelements, chemflag;
+  int nelements;
   class SNA *snaptr;
   int quadraticflag;
+  int twojmax, switchflag, bzeroflag, bnormflag;
+  int chemflag, wselfallflag;
+  double rfac0, rmin0;
 };
 
 }

src/pair_grid.cpp

@@ -59,20 +59,19 @@ PairGrid::~PairGrid()
 
 /* ---------------------------------------------------------------------- */
 
-void PairGrid::init()
-{
-}
-
-/* ---------------------------------------------------------------------- */
-
 void PairGrid::setup()
 {
   printf("Hello, world! C\n");  
   deallocate_grid();
+  printf("Hello, world! D\n");  
   set_grid_global();
+  printf("Hello, world! E\n");  
   set_grid_local();
+  printf("Hello, world! F\n");  
   allocate_grid();
+  printf("Hello, world! G\n");  
   assign_coords();
+  printf("Hello, world! H\n");  
 }
 
 /* ----------------------------------------------------------------------
@@ -96,6 +95,7 @@ void PairGrid::allocate_grid()
 {
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
+    printf("ngridlocal = %d ndesc = %d\n",ngridlocal, ndesc);
     memory->create4d_offset(gridlocal,ndesc,nzlo,nzhi,nylo,nyhi,
 			    nxlo,nxhi,"pair/grid:gridlocal");
     memory->create(alocal, ngridlocal, ndesc, "pair/grid:alocal");
@@ -209,6 +209,7 @@ void PairGrid::set_grid_local()
 
 void PairGrid::assign_coords()
 {
+  printf("nxhi/lo = %d %d nyhi/lo = %d %d  nzhi/lo = %d %d\n",nxlo,nxhi,nylo,nyhi,nzlo,nzhi);
   int igrid = 0;
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
@@ -266,6 +267,10 @@ void PairGrid::allocate()
   allocated = 1;
   int n = atom->ntypes;
   memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
   map = new int[n+1];
 }
@@ -298,38 +303,23 @@ void PairGrid::settings(int narg, char ** arg)
 void PairGrid::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
-  if (narg != 2) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg < 2) error->all(FLERR,"Incorrect args for pair coefficients");
  //  if (narg != 2 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
 
-  //  map_element2type(narg-4,arg+4);
+  map_element2type(narg-2,arg+2);
   //  map_element2type(0,nullptr);
 
 }
 
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairGrid::init_style()
-{
-  if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style grid requires newton pair on");
-
-  // no neighbor list
-
-  // int irequest = neighbor->request(this,instance_me);
-  // neighbor->requests[irequest]->half = 0;
-  // neighbor->requests[irequest]->full = 1;
-
-}
-
 /* ----------------------------------------------------------------------
    return maximum force cut off distance
 ------------------------------------------------------------------------- */
 
 double PairGrid::init_one(int i, int j)
 {
+  printf("i = %d j = %d setflag = %d\n", i, j, setflag[i][j]);
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  printf("PairGrid cutmax = %g\n",cutmax);
   return cutmax;
 }
 

src/pair_grid.h

@@ -28,7 +28,7 @@ class PairGrid : public Pair {
  public:
   PairGrid(class LAMMPS *);
   virtual ~PairGrid();
-  void init();
+  virtual void init_style(){};
   void setup();
   virtual void compute(int, int) {
     printf("DANGER! This function should always be overridden by child\n");
@@ -36,7 +36,6 @@ class PairGrid : public Pair {
 
   void settings(int, char **);
   virtual void coeff(int, char **);
-  virtual void init_style();
   virtual double init_one(int, int);
   double memory_usage();