Build libROM on Quartz

CMakeLists.txt

@@ -117,6 +117,30 @@ if (${MGMOL_WITH_SCALAPACK} OR DEFINED SCALAPACK_ROOT)
   endif(${SCALAPACK_FOUND})  
 endif(${MGMOL_WITH_SCALAPACK} OR DEFINED SCALAPACK_ROOT)
 
+# libROM (optional)
+set(USE_LIBROM False CACHE BOOL "Build with libROM")
+set(LIBROM_PATH "" CACHE STRING "Path of libROM")
+if(USE_LIBROM)
+  if(NOT LIBROM_PATH)
+    message(FATAL_ERROR "libROM PATH not specified.")
+  else(NOT LIBROM_PATH)
+    set(LIBROM_SCRIPTS_PATH ${LIBROM_PATH}/scripts)
+    message(STATUS "LIBROM_PATH: ${LIBROM_PATH}")
+    message(STATUS "LIBROM_SCRIPTS_PATH: ${LIBROM_SCRIPTS_PATH}")
+    include(ExternalProject)
+    ExternalProject_Add(
+      libROM
+      SOURCE_DIR ${LIBROM_SCRIPTS_PATH}
+      CONFIGURE_COMMAND ""
+      BINARY_DIR ${LIBROM_PATH}
+      BUILD_COMMAND ${LIBROM_SCRIPTS_PATH}/compile.sh -t ${LIBROM_PATH}/cmake/toolchains/simple.cmake
+      INSTALL_COMMAND ""
+    )
+    include_directories(${LIBROM_PATH}/lib)
+    link_directories(${LIBROM_PATH}/build/lib)
+  endif(NOT LIBROM_PATH)
+endif(USE_LIBROM)
+
 # ARPACK (optional)
 set(MGMOL_WITH_ARPACK FALSE CACHE BOOL "Compile with ARPACK package")
 if(${MGMOL_WITH_ARPACK} OR DEFINED ARPACK_ROOT)

scripts/build_quartz_libROM.sh

@@ -0,0 +1,52 @@
+##! /bin/csh -f
+## An example script to build on LLNL Peloton systems.
+## For now, this script assumes intel/ mkl libraries are being used.
+
+# load some modules
+source scripts/modules.quartz
+
+# set some environment variables. Set them explicitly or use loaded module path (preferred)
+# Here we use an explicit path for scalapack to be consistent with the path for the blas libraries and avoid
+# benign cmake warnings
+#setenv SCALAPACK_ROOT /usr/tce/packages/mkl/mkl-2020.0/lib
+setenv SCALAPACK_ROOT ${MKLROOT}
+setenv HDF5_ROOT /usr/tce/packages/hdf5/hdf5-1.14.0-mvapich2-2.3.6-intel-2022.1.0
+
+# We need to define the cmake blas vendor option here to find the right one.
+set BLAS_VENDOR = Intel10_64lp
+
+# manually set the location of BLACS libraries for scalapack
+set BLACS_LIB = ${SCALAPACK_ROOT}/lib/intel64
+
+set MGMOL_ROOT = `pwd`
+
+set INSTALL_DIR = ${MGMOL_ROOT}/install_quartz
+mkdir -p ${INSTALL_DIR}
+
+set BUILD_DIR = ${MGMOL_ROOT}/build_quartz
+mkdir -p ${BUILD_DIR}
+cd ${BUILD_DIR}
+
+# clone the libROM GitHub repo in BUILD_DIR
+set USE_LIBROM="On"
+set LIBROM_PATH = ${BUILD_DIR}/libROM
+git clone https://github.com/LLNL/libROM
+
+# call cmake
+cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \
+      -DCMAKE_CXX_COMPILER=mpic++ \
+      -DCMAKE_Fortran_COMPILER=mpif77 \
+      -DMPIEXEC_NUMPROC_FLAG="-n" \
+      -DBLA_VENDOR=${BLAS_VENDOR} \
+      -DSCALAPACK_BLACS_LIBRARY=${BLACS_LIB}/libmkl_blacs_intelmpi_lp64.so \
+      -DUSE_LIBROM=${USE_LIBROM} \
+      -DLIBROM_PATH=${LIBROM_PATH} \
+      -DCMAKE_BUILD_TYPE=DEBUG \
+      ..
+
+# call make install
+make -j 
+make install
+
+#      -DBLAS_LIBRARIES=/usr/tce/packages/mkl/mkl-2022.1.0/mkl/2022.1.0/lib/intel64/lib \
+#      -DLAPACK_LIBRARIES=/usr/tce/packages/mkl/mkl-2022.1.0/mkl/2022.1.0/lib/intel64/lib \  

scripts/modules.quartz

@@ -0,0 +1,14 @@
+module load intel/2022.1.0
+module load hdf5-parallel/1.14.0
+#module load hdf5-parallel
+#module load boost
+module load mkl
+module load cmake/3.14.5
+module load python
+## manually add boost path
+setenv LD_LIBRARY_PATH /usr/tce/packages/boost/boost-1.80.0-mvapich2-2.3.6-gcc-10.3.1/lib:$LD_LIBRARY_PATH
+
+#setenv MKLROOT $LIBRARY_PATH
+#setenv MKLROOT /usr/tce/packages/mkl/mkl-2022.1.0/mkl/2022.1.0
+#setenv HDF5ROOT $LD_LIBRARY_PATH
+#setenv HDF5ROOT