Updated to work with LAMMPS stable_29Oct2020

- Breaks combination with older LAMMPS

Author: singraber

src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp

@@ -9,13 +9,13 @@
 #include "pair_nnp.h"
 #include "atom.h"
 #include "comm.h"
-#include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "memory.h"
 #include "error.h"
 #include "update.h"
+#include "utils.h"
 
 using namespace LAMMPS_NS;
 
@@ -130,13 +130,13 @@ void PairNNP::settings(int narg, char **arg)
     } else if (strcmp(arg[iarg],"showewsum") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal pair_style command");
-      showewsum = force->inumeric(FLERR,arg[iarg+1]);
+      showewsum = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     // maximum allowed extrapolation warnings
     } else if (strcmp(arg[iarg],"maxew") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal pair_style command");
-      maxew = force->inumeric(FLERR,arg[iarg+1]);
+      maxew = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     // reset extrapolation warning counter
     } else if (strcmp(arg[iarg],"resetew") == 0) {
@@ -153,13 +153,13 @@ void PairNNP::settings(int narg, char **arg)
     } else if (strcmp(arg[iarg],"cflength") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal pair_style command");
-      cflength = force->numeric(FLERR,arg[iarg+1]);
+      cflength = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     // energy unit conversion factor
     } else if (strcmp(arg[iarg],"cfenergy") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal pair_style command");
-      cfenergy = force->numeric(FLERR,arg[iarg+1]);
+      cfenergy = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else error->all(FLERR,"Illegal pair_style command");
   }
@@ -176,10 +176,10 @@ void PairNNP::coeff(int narg, char **arg)
   if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients");
 
   int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+  utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
+  utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
 
-  maxCutoffRadius = force->numeric(FLERR,arg[2]);
+  maxCutoffRadius = utils::numeric(FLERR,arg[2],false,lmp);
 
   // TODO: Check how this flag is set.
   int count = 0;

src/interface/makefile

@@ -20,7 +20,7 @@ COMP=gnu
 MODE=static
 
 # LAMMPS version string
-LAMMPS_VERSION=stable_3Mar2020
+LAMMPS_VERSION=stable_29Oct2020
 
 # Include global (project-wide) settings.
 include $(PROJECT_DIR)/src/makefile.$(COMP)
@@ -38,6 +38,7 @@ clean: clean-lammps-nnp
 ##############
 # lammps-nnp #
 ##############
+LAMMPS_DEBUG := $(filter-out -pedantic-errors,$(PROJECT_DEBUG))
 lammps-nnp:
 	if [ ! -e $(LAMMPS_VERSION).tar.gz ]; then \
 		wget https://github.com/lammps/lammps/archive/$(LAMMPS_VERSION).tar.gz; \
@@ -50,8 +51,8 @@ lammps-nnp:
 	@sed -i.bak "s/^LINK .*$$/LINK =          $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi
 	@sed -i.bak "s/^LINKFLAGS .*$$/LINKFLAGS =     $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI)/" lammps-nnp/src/MAKE/Makefile.mpi
 	if [ "$(MODE)" = "test" ]; then \
-		sed -i.bak "/^CCFLAGS =/   s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \
-		sed -i.bak "/^LINKFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \
+		sed -i.bak "/^CCFLAGS =/   s/$$/ $(LAMMPS_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \
+		sed -i.bak "/^LINKFLAGS =/ s/$$/ $(LAMMPS_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \
 	fi
 	@rm lammps-nnp/src/MAKE/Makefile.mpi.bak
 	cd lammps-nnp/src/ && $(MAKE) yes-user-nnp && $(MAKE) yes-molecule && $(MAKE) mpi