Merge pull request #114 from amcadmus/devel

add option USE_TTM to determine if to build with TTM support

Author: amcadmus

source/CMakeLists.txt

@@ -124,6 +124,15 @@ if (USE_CUDA_TOOLKIT)
   add_definitions("-DUSE_CUDA_TOOLKIT")
 endif()
 
+# define USE_TTM
+if (NOT DEFINED USE_TTM)
+  set(USE_TTM FALSE)
+endif (NOT DEFINED USE_TTM)
+if (USE_TTM)
+  message(STATUS "Use TTM")
+  set(TTM_DEF "-DUSE_TTM")
+endif (USE_TTM)
+
 # define build type
 if ((NOT DEFINED CMAKE_BUILD_TYPE) OR CMAKE_BUILD_TYPE STREQUAL "")
    set (CMAKE_BUILD_TYPE release)

source/lmp/env.sh.in

@@ -6,6 +6,6 @@ TF_INCLUDE_DIRS=`echo $TENSORFLOW_INCLUDE_DIRS | sed "s/;/ -I/g"`
 TF_LIBRARY_PATH=`echo $TENSORFLOW_LIBRARY_PATH | sed "s/;/ -L/g"`
 TF_RPATH=`echo $TENSORFLOW_LIBRARY_PATH | sed "s/;/ -Wl,-rpath=/g"`
 
-NNP_INC=" -std=c++11 @PREC_DEF@ -I$TF_INCLUDE_DIRS -I$DEEPMD_ROOT/include/deepmd "
+NNP_INC=" -std=c++11 @PREC_DEF@ @TTM_DEF@ -I$TF_INCLUDE_DIRS -I$DEEPMD_ROOT/include/deepmd "
 NNP_PATH=" -L$TF_LIBRARY_PATH -L$DEEPMD_ROOT/lib"
 NNP_LIB=" -Wl,--no-as-needed -l@LIB_DEEPMD_OP@ -l@LIB_DEEPMD@ -ltensorflow_cc -ltensorflow_framework -Wl,-rpath=$TF_RPATH -Wl,-rpath=$DEEPMD_ROOT/lib"

source/lmp/pair_nnp.cpp

@@ -14,7 +14,9 @@
 #include "neigh_request.h"
 #include "modify.h"
 #include "fix.h"
+#ifdef USE_TTM
 #include "fix_ttm_mod.h"
+#endif
 
 #include "pair_nnp.h"
 
@@ -120,6 +122,7 @@ make_uniform_aparam(
   }
 }
 
+#ifdef USE_TTM
 void PairNNP::make_ttm_aparam(
 #ifdef HIGH_PREC
     vector<double > & daparam
@@ -170,7 +173,7 @@ void PairNNP::make_ttm_aparam(
     }
   }
 }
-
+#endif
 
 PairNNP::PairNNP(LAMMPS *lmp) 
     : Pair(lmp)
@@ -280,7 +283,9 @@ void PairNNP::compute(int eflag, int vflag)
     make_uniform_aparam(daparam, aparam, nlocal);
   }
   else if (do_ttm) {
+#ifdef USE_TTM
     make_ttm_aparam(daparam);
+#endif
   }
 
   // compute
@@ -681,6 +686,7 @@ void PairNNP::settings(int narg, char **arg)
       iarg += 1 + dim_aparam ;
     }
     else if (string(arg[iarg]) == string("ttm")) {
+#ifdef USE_TTM
       for (int ii = 0; ii < 1; ++ii){
 	if (iarg+1+ii >= narg || is_key(arg[iarg+1+ii])) {
 	  error->all(FLERR, "invalid ttm key: should be ttm ttm_fix_id(str)");
@@ -689,6 +695,9 @@ void PairNNP::settings(int narg, char **arg)
       do_ttm = true;
       ttm_fix_id = arg[iarg+1];
       iarg += 1 + 1;
+#else
+      error->all(FLERR, "The deepmd-kit was compiled without support for TTM, please rebuild it with -DUSE_TTM");
+#endif      
     }
     else if (string(arg[iarg]) == string("atomic")) {
       out_each = 1;