Merge pull request #600 from njzjz/test-lammps-builds

test lammps builds

.github/workflows/build_cc.yml

@@ -29,3 +29,8 @@ jobs:
         FLOAT_PREC: ${{ matrix.float_prec }}
         CC: gcc-7
         CXX: g++-7
+    - run: source/install/build_lammps.sh
+      env:
+        FLOAT_PREC: ${{ matrix.float_prec }}
+        CC: gcc-7
+        CXX: g++-7

source/install/build_lammps.sh

@@ -0,0 +1,56 @@
+set -e
+
+# You need to first run ./build_cc.sh
+
+if [ -z "$FLOAT_PREC" ]
+then
+  FLOAT_PREC=high
+fi
+#------------------
+
+SCRIPT_PATH=$(dirname $(realpath -s $0))
+if [ -z "$INSTALL_PREFIX" ]
+then
+  INSTALL_PREFIX=$(realpath -s ${SCRIPT_PATH}/../../dp)
+fi
+mkdir -p ${INSTALL_PREFIX}
+echo "Installing LAMMPS to ${INSTALL_PREFIX}"
+NPROC=$(nproc --all)
+
+#------------------
+# copy lammps plugin
+BUILD_TMP_DIR2=${SCRIPT_PATH}/../build
+cd ${BUILD_TMP_DIR2}
+make lammps
+
+#------------------
+
+BUILD_TMP_DIR=${SCRIPT_PATH}/../build_lammps
+mkdir -p ${BUILD_TMP_DIR}
+cd ${BUILD_TMP_DIR}
+# download LAMMMPS
+LAMMPS_VERSION=stable_29Oct2020
+if [ ! -d "lammps-${LAMMPS_VERSION}" ]
+then
+	curl -L -o lammps.tar.gz https://github.com/lammps/lammps/archive/refs/tags/${LAMMPS_VERSION}.tar.gz
+	tar vxzf lammps.tar.gz
+fi
+curl -L -o lammps.patch https://github.com/deepmd-kit-recipes/lammps-dp-feedstock/raw/fdd954a1af4fadabe5c0dd2f3bed260a484175a4/recipe/deepmd.patch
+cd ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}
+patch -f -p1 < ../lammps.patch || true 
+mkdir -p ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}/src/USER-DEEPMD
+cp -r ${BUILD_TMP_DIR2}/USER-DEEPMD/* ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}/src/USER-DEEPMD
+
+mkdir -p ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}/build
+cd ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}/build
+if [ ${FLOAT_PREC} == "high" ]; then
+    export PREC_DEF="-DHIGH_PREC"
+fi
+cmake -C ../cmake/presets/all_off.cmake -D PKG_USER-DEEPMD=ON -D PKG_KSPACE=ON -D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -D CMAKE_CXX_FLAGS="${PREC_DEF} -I${INSTALL_PREFIX}/include -L${INSTALL_PREFIX}/lib -Wl,--no-as-needed -lrt -ldeepmd_op -ldeepmd -ldeepmd_cc -ltensorflow_cc -ltensorflow_framework -Wl,-rpath=${INSTALL_PREFIX}/lib" ../cmake
+
+make -j${NPROC}
+make install
+
+#------------------
+echo "Congratulations! LAMMPS has been installed at ${INSTALL_PREFIX}"
+