add build script

source/install/build_cc_pd.sh

@@ -0,0 +1,112 @@
+set -e
+
+if [ "$DP_VARIANT" = "cuda" ]; then
+	CUDA_ARGS="-DUSE_CUDA_TOOLKIT=TRUE"
+elif [ "$DP_VARIANT" = "rocm" ]; then
+	CUDA_ARGS="-DUSE_ROCM_TOOLKIT=TRUE"
+fi
+#------------------
+
+SCRIPT_PATH=$(dirname $(realpath -s $0))
+if [ -z "$INSTALL_PREFIX" ]; then
+	INSTALL_PREFIX=$(realpath -s ${SCRIPT_PATH}/../../dp)
+fi
+mkdir -p ${INSTALL_PREFIX}
+echo "Installing DeePMD-kit to ${INSTALL_PREFIX}"
+NPROC=$(nproc --all)
+
+#------------------
+
+# LAMMPS_DIR 设置为 LAMMPS 的安装目录
+export LAMMPS_DIR="/workspace/hesensen/deepmd_backend/deepmd_paddle_new/source/build_lammps/lammps-stable_29Aug2024/"
+export LAMMPS_SOURCE_ROOT="/workspace/hesensen/deepmd_backend/deepmd_paddle_new/source/build_lammps/lammps-stable_29Aug2024/"
+
+# 设置推理时的 GPU 卡号
+export CUDA_VISIBLE_DEVICES=6
+
+# PADDLE_DIR 设置为第二步 clone下来的 Paddle 目录
+export PADDLE_DIR="/workspace/hesensen/PaddleScience_enn_debug/Paddle/"
+
+# DEEPMD_DIR 设置为本项目的根目录
+export DEEPMD_DIR="/workspace/hesensen/deepmd_backend/deepmd_paddle_new/"
+
+# PADDLE_INFERENCE_DIR 设置为第二步编译得到的 Paddle 推理库目录
+export PADDLE_INFERENCE_DIR="/workspace/hesensen/PaddleScience_enn_debug/Paddle/build/paddle_inference_install_dir/"
+
+# TENSORFLOW_DIR 设置为 tensorflow 的安装目录，可用 pip show tensorflow 确定
+# export TENSORFLOW_DIR="/path/to/tensorflow"
+
+export LD_LIBRARY_PATH=${PADDLE_DIR}/paddle/fluid/pybind/:$LD_LIBRARY_PATH
+export LD_LIBRARY_PATH=${DEEPMD_DIR}/deepmd/op:$LD_LIBRARY_PATH
+export LD_LIBRARY_PATH=${PADDLE_INFERENCE_DIR}/paddle/lib:$LD_LIBRARY_PATH
+export LD_LIBRARY_PATH=${PADDLE_INFERENCE_DIR}/third_party/install/mkldnn/lib:$LD_LIBRARY_PATH
+export LD_LIBRARY_PATH=${PADDLE_INFERENCE_DIR}/third_party/install/mklml/lib:$LD_LIBRARY_PATH
+export LD_LIBRARY_PATH=${DEEPMD_DIR}/source/build:$LD_LIBRARY_PATH
+export LIBRARY_PATH=${DEEPMD_DIR}/deepmd/op:$LIBRARY_PATH
+
+cd ${DEEPMD_DIR}/source
+rm -rf build # 若改动CMakeLists.txt，则需要打开该注释
+mkdir build
+cd -
+
+# DEEPMD_INSTALL_DIR 设置为 deepmd-lammps 的目标安装目录，可自行设置任意路径
+# export DEEPMD_INSTALL_DIR="path/to/deepmd_root"
+
+# 开始编译
+# cmake -DCMAKE_INSTALL_PREFIX=${DEEPMD_INSTALL_DIR} \
+#     -DUSE_CUDA_TOOLKIT=TRUE \
+#     -DTENSORFLOW_ROOT=${TENSORFLOW_DIR} \
+#     -DPADDLE_LIB=${PADDLE_INFERENCE_DIR} \
+#     -DFLOAT_PREC=low ..
+# make -j4 && make install
+# make lammps
+
+# cd ${LAMMPS_DIR}/src/
+# \cp -r ${DEEPMD_DIR}/source/build/USER-DEEPMD .
+# make yes-kspace
+# make yes-extra-fix
+# make yes-user-deepmd
+# make serial -j
+# export PATH=${LAMMPS_DIR}/src:$PATH
+
+# cd ${DEEPMD_DIR}/examples/water/lmp
+
+# lmp_serial -in in.lammps
+
+BUILD_TMP_DIR=${SCRIPT_PATH}/../build
+mkdir -p ${BUILD_TMP_DIR}
+cd ${BUILD_TMP_DIR}
+cmake -DCMAKE_PREFIX_PATH=/workspace/hesensen/PaddleScience_enn_debug/Paddle/build/paddle_inference_install_dir/paddle \
+	-D ENABLE_TENSORFLOW=OFF \
+	-D ENABLE_PYTORCH=OFF \
+	-D ENABLE_PADDLE=ON \
+	-D PADDLE_LIB=${PADDLE_INFERENCE_DIR} \
+	-D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
+	-D USE_TF_PYTHON_LIBS=TRUE \
+	-D LAMMPS_SOURCE_ROOT=${LAMMPS_SOURCE_ROOT} \
+	${CUDA_ARGS} \
+	-D LAMMPS_VERSION=stable_29Aug2024 \
+	..
+cmake --build . -j${NPROC}
+cmake --install .
+
+#------------------
+echo "Congratulations! DeePMD-kit has been installed at ${INSTALL_PREFIX}"
+
+cd ${DEEPMD_DIR}/source
+cd build
+make lammps
+cd ${LAMMPS_DIR}/src/
+\cp -r ${DEEPMD_DIR}/source/build/USER-DEEPMD .
+make no-kspace
+make yes-kspace
+make no-extra-fix
+make yes-extra-fix
+make no-user-deepmd
+make yes-user-deepmd
+make serial -j
+export PATH=${LAMMPS_DIR}/src:$PATH
+
+cd ${DEEPMD_DIR}/examples/water/lmp
+
+lmp_serial -in paddle_in.lammps