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setupPSP.sh
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setupPSP.sh
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#!/bin/bash
set -e
set -o pipefail
#script to setup and build DFT-FE
########################################################################
#Provide paths below for external libraries, compiler options and flags,
# and optimization flag
#Paths for external libraries
dealiiDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel18.0.1_real_constraintsOpt"
alglibDir="/nfs/mcfs_comp/home/rudraa/software/alglib/cpp/src"
libxcDir="/home/vikramg/DFT-FE-softwares/softwareCentos/libxcNew/install_intel18"
spglibDir="/home/vikramg/DFT-FE-softwares/softwareCentos/spglib"
xmlIncludeDir="/usr/include/libxml2"
xmlLibDir="/usr/lib64"
elpaIncludeDir="/home/vikramg/DFT-FE-softwares/softwareCentos/elpa/install2/include/elpa_openmp-2018.05.001"
elpaLibDir="/home/vikramg/DFT-FE-softwares/softwareCentos/elpa/install2/lib"
#If you have installed dealii by linking with intel mkl library set underlying flag to "ON",
#otherwise set it to "OFF"
withIntelMkl=ON
#Compiler options and flags
c_compiler=mpicc
cxx_compiler=mpicxx
c_flagsRelease="-O3"
cxx_flagsRelease="-O3"
#Option to link to ELPA
withELPA=ON
#Optmization flag: 1 for optimized mode and 0 for debug mode compilation
optimizedMode=1
###########################################################################
#Usually, no changes are needed below this line
#
RCol='\e[0m'
Blu='\e[0;34m';
if [ $optimizedMode == 1 ]; then
if [ -d "build/release" ]; then
echo -e "${Blu}build/release directory already present${RCol}"
# Control will enter here if build directory exists.
cd build
cd release
echo -e "${Blu}Building Real executable in Optimized (Release) mode...${RCol}"
mkdir -p real && cd real && cmake -DCMAKE_C_COMPILER=$c_compiler -DCMAKE_CXX_COMPILER=$cxx_compiler -DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" -DCMAKE_C_FLAGS_RELEASE="$c_flagsRelease" -DCMAKE_BUILD_TYPE=Release -DDEAL_II_DIR=$dealiiDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir -DXML_INCLUDE_DIR=$xmlIncludeDir -DWITH_INTEL_MKL=$withIntelMkl -DWITH_ELPA=$withELPA -DELPA_LIB_DIR=$elpaLibDir -DELPA_INCLUDE_DIR=$elpaIncludeDir -DWITH_COMPLEX=OFF ../../../. && make -j 4 && cd ..
echo -e "${Blu}Building Complex executable in Optimized (Release) mode...${RCol}"
mkdir -p complex && cd complex && cmake -DCMAKE_C_COMPILER=$c_compiler -DCMAKE_CXX_COMPILER=$cxx_compiler -DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" -DCMAKE_C_FLAGS_RELEASE="$c_flagsRelease" -DCMAKE_BUILD_TYPE=Release -DDEAL_II_DIR=$dealiiDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir -DXML_INCLUDE_DIR=$xmlIncludeDir -DWITH_INTEL_MKL=$withIntelMkl -DWITH_COMPLEX=ON ../../../. && make -j 4 && cd ../..
else
rm -rf build/release
echo -e "${Blu}Creating build directory...${RCol}"
mkdir -p build && cd build
mkdir -p release && cd release
echo -e "${Blu}Building Real executable in Optimized (Release) mode...${RCol}"
mkdir -p real && cd real && cmake -DCMAKE_C_COMPILER=$c_compiler -DCMAKE_CXX_COMPILER=$cxx_compiler -DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" -DCMAKE_C_FLAGS_RELEASE="$c_flagsRelease" -DCMAKE_BUILD_TYPE=Release -DDEAL_II_DIR=$dealiiDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir -DXML_INCLUDE_DIR=$xmlIncludeDir -DWITH_INTEL_MKL=$withIntelMkl -DWITH_ELPA=$withELPA -DELPA_LIB_DIR=$elpaLibDir -DELPA_INCLUDE_DIR=$elpaIncludeDir -DWITH_COMPLEX=OFF ../../../. && make -j 4 && cd ..
echo -e "${Blu}Building Complex executable in Optimized (Release) mode...${RCol}"
mkdir -p complex && cd complex && cmake -DCMAKE_C_COMPILER=$c_compiler -DCMAKE_CXX_COMPILER=$cxx_compiler -DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" -DCMAKE_BUILD_TYPE=Release -DDEAL_II_DIR=$dealiiDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir -DXML_INCLUDE_DIR=$xmlIncludeDir -DWITH_INTEL_MKL=$withIntelMkl -DWITH_COMPLEX=ON ../../../. && make -j 4 && cd ../..
fi
else
if [ -d "build/debug" ]; then
echo -e "${Blu}build/debug directory already present${RCol}"
# Control will enter here if build directory exists.
cd build
cd debug
echo -e "${Blu}Building Real executable in Debug mode...${RCol}"
mkdir -p real && cd real && cmake -DCMAKE_C_COMPILER=$c_compiler -DCMAKE_CXX_COMPILER=$cxx_compiler -DCMAKE_BUILD_TYPE=Debug -DDEAL_II_DIR=$dealiiDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir -DXML_INCLUDE_DIR=$xmlIncludeDir -DWITH_INTEL_MKL=$withIntelMkl -DWITH_ELPA=$withELPA -DELPA_LIB_DIR=$elpaLibDir -DELPA_INCLUDE_DIR=$elpaIncludeDir -DWITH_COMPLEX=OFF ../../../. && make -j 4 && cd ..
echo -e "${Blu}Building Complex executable in Debug mode...${RCol}"
mkdir -p complex && cd complex && cmake -DCMAKE_C_COMPILER=$c_compiler -DCMAKE_CXX_COMPILER=$cxx_compiler -DCMAKE_BUILD_TYPE=Debug -DDEAL_II_DIR=$dealiiDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir -DXML_INCLUDE_DIR=$xmlIncludeDir -DWITH_INTEL_MKL=$withIntelMkl -DWITH_COMPLEX=ON ../../../. && make -j 4 && cd ../..
else
rm -rf build/debug
echo -e "${Blu}Creating build directory...${RCol}"
mkdir -p build && cd build
mkdir -p debug && cd debug
echo -e "${Blu}Building Real executable in Debug mode...${RCol}"
mkdir -p real && cd real && cmake -DCMAKE_C_COMPILER=$c_compiler -DCMAKE_CXX_COMPILER=$cxx_compiler -DCMAKE_BUILD_TYPE=Debug -DDEAL_II_DIR=$dealiiDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir -DXML_INCLUDE_DIR=$xmlIncludeDir -DWITH_INTEL_MKL=$withIntelMkl -DWITH_ELPA=$withELPA -DELPA_LIB_DIR=$elpaLibDir -DELPA_INCLUDE_DIR=$elpaIncludeDir -DWITH_COMPLEX=OFF ../../../. && make -j 4 && cd ..
echo -e "${Blu}Building Complex executable in Debug mode...${RCol}"
mkdir -p complex && cd complex && cmake -DCMAKE_C_COMPILER=$c_compiler -DCMAKE_CXX_COMPILER=$cxx_compiler -DCMAKE_BUILD_TYPE=Debug -DDEAL_II_DIR=$dealiiDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir -DXML_INCLUDE_DIR=$xmlIncludeDir -DWITH_INTEL_MKL=$withIntelMkl -DWITH_COMPLEX=ON ../../../. && make -j 4 && cd ../..
fi
fi
echo -e "${Blu}Build complete.${RCol}"