Merge pull request #3 from stanmoore1/kk_yukawa

Add pair_yukawa_kokkos to Install.sh and minor cleanup.

These changes look fine. Sorry for the tabs, I must have forgotten about those.

src/KOKKOS/Install.sh

@@ -229,6 +229,8 @@ action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp
 action pair_tersoff_mod_kokkos.h pair_tersoff_mod.h
 action pair_tersoff_zbl_kokkos.cpp pair_tersoff_zbl.cpp
 action pair_tersoff_zbl_kokkos.h pair_tersoff_zbl.h
+action pair_yukawa_kokkos.cpp
+action pair_yukawa_kokkos.h
 action pppm_kokkos.cpp pppm.cpp
 action pppm_kokkos.h pppm.h
 action rand_pool_wrap_kokkos.cpp

src/KOKKOS/pair_yukawa_kokkos.cpp

@@ -16,15 +16,6 @@
 ------------------------------------------------------------------------- */
 #include <math.h>
 #include <stdlib.h>
-// #include "pair_yukawa.h"
-// #include "atom.h"
-//#include "force.h"
-//#include "comm.h"
-//#include "neigh_list.h"
-//#include "memory.h"
-//#include "error.h"
-
-// These were added.
 #include "pair_yukawa_kokkos.h"
 #include "kokkos.h"
 #include "atom_kokkos.h"
@@ -40,7 +31,6 @@
 #include "memory.h"
 #include "error.h"
 #include "atom_masks.h"
-// end These were added.
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -104,24 +94,11 @@ void PairYukawaKokkos<DeviceType>::allocate()
   d_cutsq = k_cutsq.template view<DeviceType>();
   k_params = Kokkos::DualView<params_yukawa**,
                               Kokkos::LayoutRight,DeviceType>(
-	                              "PairYukawa::params",n+1,n+1);
+                              "PairYukawa::params",n+1,n+1);
 
   params = k_params.template view<DeviceType>();
 }
 
-/* ----------------------------------------------------------------------
-   global settings
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-void PairYukawaKokkos<DeviceType>::settings(int narg, char **arg)
-{
-  if (narg != 2) error->all(FLERR,"Illegal pair_style command");
-
-  PairYukawa::settings(2,arg);
-}
-
-
 /* ----------------------------------------------------------------------
    init specific to this pair style
 ------------------------------------------------------------------------- */
@@ -158,9 +135,6 @@ void PairYukawaKokkos<DeviceType>::init_style()
   } else if (neighflag == HALF || neighflag == HALFTHREAD) {
     neighbor->requests[irequest]->full = 0;
     neighbor->requests[irequest]->half = 1;
-  } else if (neighflag == N2) {
-    neighbor->requests[irequest]->full = 0;
-    neighbor->requests[irequest]->half = 0;
   } else {
     error->all(FLERR,"Cannot use chosen neighbor list style with yukawa/kk");
   }
@@ -241,7 +215,7 @@ void PairYukawaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   // loop over neighbors of my atoms
 
   EV_FLOAT ev = pair_compute<PairYukawaKokkos<DeviceType>,void >(
-	  this,(NeighListKokkos<DeviceType>*)list);
+    this,(NeighListKokkos<DeviceType>*)list);
 
   if (eflag_global) eng_vdwl += ev.evdwl;
   if (vflag_global) {

src/KOKKOS/pair_yukawa_kokkos.h

@@ -31,15 +31,15 @@ namespace LAMMPS_NS {
 template<class DeviceType>
 class PairYukawaKokkos : public PairYukawa {
  public:
-  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
   enum {COUL_FLAG=0};
   typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
 
   PairYukawaKokkos(class LAMMPS *);
   virtual ~PairYukawaKokkos();
 
   void compute(int, int);
-  void settings(int, char**);
   void init_style();
   double init_one(int,int);
 
@@ -78,22 +78,22 @@ class PairYukawaKokkos : public PairYukawa {
   typename Kokkos::DualView<params_yukawa**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
   params_yukawa m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
   F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
-  typename ArrayTypes<DeviceType>::t_x_array_randomread x;
-  typename ArrayTypes<DeviceType>::t_x_array c_x;
-  typename ArrayTypes<DeviceType>::t_f_array f;
-  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
+  typename AT::t_x_array_randomread x;
+  typename AT::t_x_array c_x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d_randomread type;
 
   DAT::tdual_efloat_1d k_eatom;
   DAT::tdual_virial_array k_vatom;
-  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
-  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
-  typename ArrayTypes<DeviceType>::t_tagint_1d tag;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
+  typename AT::t_tagint_1d tag;
 
   int newton_pair;
   double special_lj[4];
 
-  typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
-  typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
+  typename AT::tdual_ffloat_2d k_cutsq;
+  typename AT::t_ffloat_2d d_cutsq;
 
 
   int neighflag;
@@ -109,15 +109,15 @@ class PairYukawaKokkos : public PairYukawa {
   friend class PairComputeFunctor<PairYukawaKokkos,HALFTHREAD,false>;
   friend class PairComputeFunctor<PairYukawaKokkos,N2,false>;
   friend EV_FLOAT pair_compute_neighlist<PairYukawaKokkos,FULL,void>(
-	  PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
+    PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
   friend EV_FLOAT pair_compute_neighlist<PairYukawaKokkos,HALF,void>(
-	  PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
+    PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
   friend EV_FLOAT pair_compute_neighlist<PairYukawaKokkos,HALFTHREAD,void>(
-	  PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
+    PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
   friend EV_FLOAT pair_compute_neighlist<PairYukawaKokkos,N2,void>(
-	  PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
+    PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
   friend EV_FLOAT pair_compute<PairYukawaKokkos,void>(
-	  PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
+    PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
   friend void pair_virial_fdotr_compute<PairYukawaKokkos>(PairYukawaKokkos*);
 
 };