compatible with latest lammps pppm interface

Author: Han Wang

source/CMakeLists.txt

@@ -133,6 +133,16 @@ if (USE_TTM)
   set(TTM_DEF "-DUSE_TTM")
 endif (USE_TTM)
 
+# old pppm interface
+if(NOT DEFINED OLD_LMP_PPPM)
+  set(OLD_LMP_PPPM FALSE)
+endif(NOT DEFINED OLD_LMP_PPPM)
+if (OLD_LMP_PPPM)
+  set(OLD_LMP_PPPM_DEF "-DOLD_LMP_PPPM")
+  message(STATUS "Use old lammps pppm interface")
+endif()
+add_definitions (${OLD_LMP_PPPM_DEF})
+
 # 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@ @TTM_DEF@ -I$TF_INCLUDE_DIRS -I$DEEPMD_ROOT/include/deepmd "
+NNP_INC=" -std=c++11 @PREC_DEF@ @TTM_DEF@ @OLD_LMP_PPPM_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_OP_CUDA@ -l@LIB_DEEPMD@ -ltensorflow_cc -ltensorflow_framework -Wl,-rpath=$TF_RPATH -Wl,-rpath=$DEEPMD_ROOT/lib"

source/lmp/pppm_dplr.cpp

@@ -40,8 +40,13 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
 
 /* ---------------------------------------------------------------------- */
 
+#ifdef OLD_LMP_PPPM
 PPPMDPLR::PPPMDPLR(LAMMPS *lmp, int narg, char **arg) :
   PPPM(lmp, narg, arg)
+#else
+PPPMDPLR::PPPMDPLR(LAMMPS *lmp) :
+  PPPM(lmp)
+#endif
 {
   triclinic_support = 1;
 }

source/lmp/pppm_dplr.h

@@ -35,7 +35,11 @@ namespace LAMMPS_NS {
 
   class PPPMDPLR : public PPPM {
 public:
+#ifdef OLD_LMP_PPPM
     PPPMDPLR(class LAMMPS *, int, char **);
+#else
+    PPPMDPLR(class LAMMPS *);
+#endif
     virtual ~PPPMDPLR () {};
     void init();
     const vector<double > & get_fele() const {return fele;};