update toolchain script

Author: MoseyQAQ

toolchain/build_abacus_aocc-aocl.sh

@@ -30,6 +30,7 @@ RAPIDJSON=$INSTALL_DIR/rapidjson-master/
 LAPACK=$AOCLhome/lib
 SCALAPACK=$AOCLhome/lib
 FFTW3=$AOCLhome
+# NEP_DIR=$INSTALL_DIR/nep_cpu-main
 # LIBRI=$INSTALL_DIR/LibRI-0.2.1.0
 # LIBCOMM=$INSTALL_DIR/LibComm-master
 # LIBTORCH=$INSTALL_DIR/libtorch-2.1.2/share/cmake/Torch
@@ -60,6 +61,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
 #         -DLIBRI_DIR=$LIBRI \
 #         -DLIBCOMM_DIR=$LIBCOMM \
 # 	      -DDeePMD_DIR=$DEEPMD \
+#          -DNEP_DIR=$NEP_DIR \
 #         -DUSE_CUDA=ON \
 #         -DENABLE_CUSOLVERMP=ON \
 #         -D CAL_CUSOLVERMP_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/2x.xx/math_libs/1x.x/targets/x86_64-linux/lib

toolchain/build_abacus_gcc-aocl.sh

@@ -30,6 +30,7 @@ RAPIDJSON=$INSTALL_DIR/rapidjson-master/
 LAPACK=$AOCLhome/lib
 SCALAPACK=$AOCLhome/lib
 FFTW3=$AOCLhome
+# NEP_DIR=$INSTALL_DIR/nep_cpu-main
 # LIBRI=$INSTALL_DIR/LibRI-0.2.1.0
 # LIBCOMM=$INSTALL_DIR/LibComm-master
 # LIBTORCH=$INSTALL_DIR/libtorch-2.1.2/share/cmake/Torch
@@ -58,6 +59,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
 #         -DLIBRI_DIR=$LIBRI \
 #         -DLIBCOMM_DIR=$LIBCOMM \
 # 	      -DDeePMD_DIR=$DEEPMD \
+#          -DNEP_DIR=$NEP_DIR \
 #         -DUSE_CUDA=ON \
 #         -DENABLE_CUSOLVERMP=ON \
 #         -D CAL_CUSOLVERMP_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/2x.xx/math_libs/1x.x/targets/x86_64-linux/lib

toolchain/build_abacus_gnu.sh

@@ -29,6 +29,7 @@ FFTW3=$INSTALL_DIR/fftw-3.3.10
 CEREAL=$INSTALL_DIR/cereal-master/include/cereal
 LIBXC=$INSTALL_DIR/libxc-7.0.0
 RAPIDJSON=$INSTALL_DIR/rapidjson-master/
+# NEP_DIR=$INSTALL_DIR/nep_cpu-main
 # LIBRI=$INSTALL_DIR/LibRI-0.2.1.0
 # LIBCOMM=$INSTALL_DIR/LibComm-master
 # LIBTORCH=$INSTALL_DIR/libtorch-2.1.2/share/cmake/Torch
@@ -57,6 +58,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
 #         -DLIBRI_DIR=$LIBRI \
 #         -DLIBCOMM_DIR=$LIBCOMM \
 # 	      -DDeePMD_DIR=$DEEPMD \
+#          -DNEP_DIR=$NEP_DIR \
 #         -DUSE_CUDA=ON \
 #         -DENABLE_CUSOLVERMP=ON \
 #         -D CAL_CUSOLVERMP_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/2x.xx/math_libs/1x.x/targets/x86_64-linux/lib

toolchain/build_abacus_intel.sh

@@ -31,6 +31,7 @@ RAPIDJSON=$INSTALL_DIR/rapidjson-master/
 # LIBNPY=$INSTALL_DIR/libnpy-1.0.1/include
 LIBRI=$INSTALL_DIR/LibRI-0.2.1.1
 LIBCOMM=$INSTALL_DIR/LibComm-master
+# NEP_DIR=$INSTALL_DIR/nep_cpu-main
 # DEEPMD=$HOME/apps/anaconda3/envs/deepmd # v3.0 might have problem
 
 # Notice: if you are compiling with AMD-CPU or GPU-version ABACUS, then `icpc` and `mpiicpc` compilers are recommended 
@@ -54,6 +55,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
 #         -Dlibnpy_INCLUDE_DIR=$LIBNPY \
 #	      -DENABLE_LIBRI=ON \
 # 	      -DDeePMD_DIR=$DEEPMD \
+#          -DNEP_DIR=$NEP_DIR \
 #         -DUSE_CUDA=ON \
 #         -DENABLE_CUSOLVERMP=ON \
 #         -D CAL_CUSOLVERMP_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/2x.xx/math_libs/1x.x/targets/x86_64-linux/lib

toolchain/toolchain_aocc-aocl.sh

@@ -27,6 +27,7 @@
 --with-cereal=install \
 --with-rapidjson=install \
 --with-libtorch=no \
+--with-nepcpu=no \
 --with-libnpy=no \
 --with-libri=no \
 --with-libcomm=no \

toolchain/toolchain_gcc-aocl.sh

@@ -28,6 +28,7 @@
 --with-cereal=install \
 --with-rapidjson=install \
 --with-libtorch=no \
+--with-nepcpu=no \
 --with-libnpy=no \
 --with-libri=no \
 --with-libcomm=no \

toolchain/toolchain_gnu.sh

@@ -27,6 +27,7 @@
 --with-cereal=install \
 --with-rapidjson=install \
 --with-libtorch=no \
+--with-nepcpu=no \
 --with-libnpy=no \
 --with-libri=no \
 --with-libcomm=no \

toolchain/toolchain_intel.sh

@@ -28,6 +28,7 @@
 --with-cereal=install \
 --with-rapidjson=install \
 --with-libtorch=no \
+--with-nepcpu=no \
 --with-libnpy=no \
 --with-libri=install \
 --with-libcomm=install \