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Made changes in CMakeLists.txt and other places to make linking to de…
…alii installed with PETSc and SLEPC optional only for all-electron calculations.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,82 @@ | ||
| #!/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}" |
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