Dplr unittest

source/install/build_lammps.sh

@@ -23,7 +23,7 @@ fi
 cd ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}
 mkdir -p ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}/build
 cd ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}/build
-cmake -C ../cmake/presets/all_off.cmake -D PKG_PLUGIN=ON -D PKG_KSPACE=ON -DLAMMPS_EXCEPTIONS=yes -D BUILD_SHARED_LIBS=yes -D LAMMPS_INSTALL_RPATH=ON -D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -D CMAKE_INSTALL_LIBDIR=lib -D CMAKE_INSTALL_FULL_LIBDIR=${INSTALL_PREFIX}/lib ../cmake
+cmake -C ../cmake/presets/all_off.cmake -D PKG_PLUGIN=ON -D PKG_KSPACE=ON -D PKG_MOLECULE=ON -DLAMMPS_EXCEPTIONS=yes -D BUILD_SHARED_LIBS=yes -D LAMMPS_INSTALL_RPATH=ON -D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -D CMAKE_INSTALL_LIBDIR=lib -D CMAKE_INSTALL_FULL_LIBDIR=${INSTALL_PREFIX}/lib ../cmake
 
 make -j${NPROC}
 make install

source/lmp/fix_dplr.cpp

@@ -148,9 +148,11 @@ void FixDPLR::init() {
   // }
 }
 
+void FixDPLR::setup_pre_force(int vflag) { pre_force(vflag); }
+
 void FixDPLR::setup(int vflag) {
   // if (strstr(update->integrate_style,"verlet"))
-  //   post_force(vflag);
+  post_force(vflag);
   // else {
   //   error->all(FLERR, "respa is not supported by this fix");
   // }

source/lmp/fix_dplr.h

@@ -44,6 +44,7 @@ class FixDPLR : public Fix {
   ~FixDPLR() override{};
   int setmask() override;
   void init() override;
+  void setup_pre_force(int) override;
   void setup(int) override;
   void post_integrate() override;
   void pre_force(int) override;