Merge branch 'compilationFixes' of https://bitbucket.org/dftfedevelopers/dftfe into MinvHX_GernalisedEigenSolve

Author: kartickr

setupDevelopPetscMATRIX.sh

@@ -0,0 +1,155 @@
+#!/bin/bash
+# script to setup and build DFT-FE.
+
+set -e
+set -o pipefail
+
+if [ -s CMakeLists.txt ]; then
+    echo "This script must be run from the build directory!"
+    exit 1
+fi
+
+# Path to project source
+SRC=`dirname $0` # location of source directory
+
+########################################################################
+#Provide paths below for external libraries, compiler options and flags,
+# and optimization flag
+
+#Paths for required external libraries
+dealiiPetscRealDir="/storage/dftfeDependencies/dealii/installReal"
+dealiiPetscComplexDir="/storage/dftfeDependencies/dealii/installComplex"
+alglibDir="/storage/dftfeDependencies/alglib/install"
+libxcDir="/storage/dftfeDependencies/libxc/install"
+spglibDir="/storage/dftfeDependencies/spglib/install"
+xmlIncludeDir="/usr/include/libxml2"
+xmlLibDir="/usr/lib/x86_64-linux-gnu"
+ELPA_PATH="/storage/dftfeDependencies/elpa/install"
+dftdpath="/storage/dftfeDependencies/dftd/install"
+numdiffdir="/storage/dftfeDependencies/numdiff/install"
+
+
+#Paths for optional external libraries
+# path for NCCL/RCCL libraries
+DCCL_PATH="/apps/softwares/spack/opt/spack/linux-ubuntu24.04-cascadelake/gcc-13.3.0/nccl-2.23.4-1-xyspmp23glxb4slgne4xpemahjrkuyrj"
+mdiPath=""
+torchDir=""
+
+#Toggle GPU compilation
+withGPU=ON
+gpuLang="cuda"     # Use "cuda"/"hip"
+gpuVendor="nvidia" # Use "nvidia/amd"
+withGPUAwareMPI=OFF #Please use this option with care
+                   #Only use if the machine supports 
+                   #device aware MPI and is profiled
+                   #to be fast
+
+#Option to link to DCCL library (Only for GPU compilation)
+withDCCL=OFF
+withMDI=OFF
+withTorch=OFF
+withCustomizedDealii=OFF
+
+#Compiler options and flags
+cxx_compiler=mpicxx  #sets DCMAKE_CXX_COMPILER
+cxx_flags="-std=c++17 -march=native -fopenmp -fPIC" #sets DCMAKE_CXX_FLAGS
+cxx_flagsRelease="-O2" #sets DCMAKE_CXX_FLAGS_RELEASE
+device_flags="-arch=sm_70 -ccbin=mpicxx" # set DCMAKE_CXX_CUDA_FLAGS 
+                           #(only applicable for withGPU=ON)
+device_architectures="70" # set DCMAKE_CXX_CUDA_ARCHITECTURES 
+                           #(only applicable for withGPU=ON)
+
+
+#Option to compile with default or higher order quadrature for storing pseudopotential data
+#ON is recommended for MD simulations with hard pseudopotentials
+withHigherQuadPSP=OFF
+
+# build type: "Release" or "Debug"
+build_type=Release
+
+testing=ON
+minimal_compile=ON
+###########################################################################
+#Usually, no changes are needed below this line
+#
+
+#if [[ x"$build_type" == x"Release" ]]; then
+#  c_flags="$c_flagsRelease"
+#  cxx_flags="$c_flagsRelease"
+#else
+#fi
+out=`echo "$build_type" | tr '[:upper:]' '[:lower:]'`
+
+function cmake_configure() {
+  if [ "$gpuLang" = "cuda" ]; then
+    cmake -DCMAKE_CXX_STANDARD=17 -DCMAKE_CXX_COMPILER=$cxx_compiler\
+    -DCMAKE_CXX_FLAGS="$cxx_flags"\
+    -DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" \
+    -DCMAKE_BUILD_TYPE=$build_type -DDEAL_II_DIR=$dealiiDir \
+    -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir \
+    -DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir \
+    -DXML_INCLUDE_DIR=$xmlIncludeDir\
+    -DWITH_MDI=$withMDI -DMDI_PATH=$mdiPath -DWITH_TORCH=$withTorch -DTORCH_DIR=$torchDir\
+    -DWITH_CUSTOMIZED_DEALII=$withCustomizedDealii\
+    -DWITH_DCCL=$withDCCL -DCMAKE_PREFIX_PATH="$ELPA_PATH;$DCCL_PATH;$dftdpath;$numdiffdir"\
+    -DWITH_COMPLEX=$withComplex -DWITH_GPU=$withGPU -DGPU_LANG=$gpuLang -DGPU_VENDOR=$gpuVendor -DWITH_GPU_AWARE_MPI=$withGPUAwareMPI -DCMAKE_CUDA_FLAGS="$device_flags" -DCMAKE_CUDA_ARCHITECTURES="$device_architectures"\
+    -DWITH_TESTING=$testing -DMINIMAL_COMPILE=$minimal_compile\
+    -DHIGHERQUAD_PSP=$withHigherQuadPSP $1
+  elif [ "$gpuLang" = "hip" ]; then
+    cmake -DCMAKE_CXX_STANDARD=17 -DCMAKE_CXX_COMPILER=$cxx_compiler\
+    -DCMAKE_CXX_FLAGS="$cxx_flags"\
+    -DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" \
+    -DCMAKE_BUILD_TYPE=$build_type -DDEAL_II_DIR=$dealiiDir \
+    -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir \
+    -DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir \
+    -DXML_INCLUDE_DIR=$xmlIncludeDir\
+    -DWITH_MDI=$withMDI -DMDI_PATH=$mdiPath -DWITH_TORCH=$withTorch -DTORCH_DIR=$torchDir\
+    -DWITH_CUSTOMIZED_DEALII=$withCustomizedDealii\
+    -DWITH_DCCL=$withDCCL -DCMAKE_PREFIX_PATH="$ELPA_PATH;$DCCL_PATH;$dftdpath;$numdiffdir"\
+    -DWITH_COMPLEX=$withComplex -DWITH_GPU=$withGPU -DGPU_LANG=$gpuLang -DGPU_VENDOR=$gpuVendor -DWITH_GPU_AWARE_MPI=$withGPUAwareMPI -DCMAKE_HIP_FLAGS="$device_flags" -DCMAKE_HIP_ARCHITECTURES="$device_architectures"\
+    -DWITH_TESTING=$testing -DMINIMAL_COMPILE=$minimal_compile\
+    -DHIGHERQUAD_PSP=$withHigherQuadPSP $1
+  else
+    cmake -DCMAKE_CXX_STANDARD=17 -DCMAKE_CXX_COMPILER=$cxx_compiler\
+    -DCMAKE_CXX_FLAGS="$cxx_flags"\
+    -DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" \
+    -DCMAKE_BUILD_TYPE=$build_type -DDEAL_II_DIR=$dealiiDir \
+    -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir \
+    -DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir \
+    -DXML_INCLUDE_DIR=$xmlIncludeDir\
+    -DWITH_MDI=$withMDI -DMDI_PATH=$mdiPath -DWITH_TORCH=$withTorch -DTORCH_DIR=$torchDir\
+    -DWITH_CUSTOMIZED_DEALII=$withCustomizedDealii\
+    -DWITH_DCCL=$withDCCL -DCMAKE_PREFIX_PATH="$ELPA_PATH;$DCCL_PATH;$dftdpath;$numdiffdir"\
+    -DWITH_COMPLEX=$withComplex \
+    -DWITH_TESTING=$testing -DMINIMAL_COMPILE=$minimal_compile\
+    -DHIGHERQUAD_PSP=$withHigherQuadPSP $1    
+  fi
+}
+
+RCol='\e[0m'
+Blu='\e[0;34m';
+if [ -d "$out" ]; then # build directory exists
+    echo -e "${Blu}$out directory already present${RCol}"
+else
+    rm -rf "$out"
+    echo -e "${Blu}Creating $out ${RCol}"
+    mkdir -p "$out"
+fi
+
+cd $out
+
+withComplex=OFF
+dealiiDir=$dealiiPetscRealDir
+echo -e "${Blu}Building Real executable in $build_type mode...${RCol}"
+mkdir -p real && cd real
+cmake_configure "$SRC" && make -j8
+cd ..
+
+withComplex=ON
+dealiiDir=$dealiiPetscComplexDir
+echo -e "${Blu}Building Complex executable in $build_type mode...${RCol}"
+mkdir -p complex && cd complex
+cmake_configure "$SRC" && make -j8
+cd ..
+
+echo -e "${Blu}Build complete.${RCol}"