Update bundled BLAS/LAPACK code

.github/workflows/build_test_mpi.yml

@@ -109,8 +109,10 @@ jobs:
     runs-on: ${{ matrix.os }}
     name: ${{ matrix.os }} - ${{ matrix.mpi-type }} - Legacy - ${{ matrix.compiler-type }} - ${{ matrix.compiler-version }}
     steps:
-      - name: 'Checkout Repository'
+      - name: 'Checkout Repository and Submodules'
         uses: actions/checkout@v4
+        with:
+          submodules: recursive
       - name: 'Install Dependencies for MPI Version'
         run: |
           if [ "$RUNNER_OS" == "Linux" ]; then
@@ -164,8 +166,8 @@ jobs:
         run: |
           echo "QUICK_BASIS=$PWD/install/basis" >> "$GITHUB_ENV"
           echo "PATH=$PWD/install/bin:$PATH" >> "$GITHUB_ENV"
-          echo "LIBRARY_PATH=$PWD/install/lib/mpi:/usr/lib/`uname -m`-linux-gnu/hdf5/serial:$LIBRARY_PATH" >> "$GITHUB_ENV"
-          echo "LD_LIBRARY_PATH=$PWD/install/lib/mpi:/usr/lib/`uname -m`-linux-gnu/hdf5/serial:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
+          echo "LIBRARY_PATH=$PWD/install/lib/mpi:$PWD/install/lib:$PWD/install/lib64:/usr/lib/`uname -m`-linux-gnu/hdf5/serial:$LIBRARY_PATH" >> "$GITHUB_ENV"
+          echo "LD_LIBRARY_PATH=$PWD/install/lib/mpi:$PWD/install/lib:$PWD/install/lib64:/usr/lib/`uname -m`-linux-gnu/hdf5/serial:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
           echo "DO_PARALLEL=mpirun -np 2" >> "$GITHUB_ENV"
           echo "CC=${{ matrix.c-compiler }}" >> "$GITHUB_ENV"
           echo "CXX=${{ matrix.cxx-compiler }}" >> "$GITHUB_ENV"
@@ -423,24 +425,26 @@ jobs:
     runs-on: ${{ matrix.os }}
     name: ${{ matrix.os }} - ${{ matrix.mpi-type }} - CMake - ${{ matrix.compiler-type }} - ${{ matrix.compiler-version }}
     steps:
-      - name: 'Checkout Repository'
+      - name: 'Checkout Repository and Submodules'
         uses: actions/checkout@v4
+        with:
+          submodules: recursive
       - name: 'Setup Environment Variables for Building and Running Tests'
         run: |
           echo "QUICK_BASIS=$PWD/install/basis" >> "$GITHUB_ENV"
           if [ "$RUNNER_OS" == "Linux" ]; then
             if [ ${{ matrix.compiler-type }} == 'PGI' ]; then
               echo "PATH=$PWD/install/bin:/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/bin:/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/comm_libs/mpi/bin:$PATH" >> "$GITHUB_ENV"
               echo "INCLUDE_PATH=/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/include:$INCLUDE_PATH" >> "$GITHUB_ENV"
-              echo "LIBRARY_PATH=$PWD/install/lib:/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/lib:$LIBRARY_PATH" >> "$GITHUB_ENV"
-              echo "LD_LIBRARY_PATH=$PWD/install/lib:/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/lib:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
+              echo "LIBRARY_PATH=$PWD/install/lib:$PWD/install/lib64:/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/lib:$LIBRARY_PATH" >> "$GITHUB_ENV"
+              echo "LD_LIBRARY_PATH=$PWD/install/lib:$PWD/install/lib64:/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/lib:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
               echo "CMAKE_PREFIX_PATH=/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/:$CMAKE_PREFIX_PATH" >> "$GITHUB_ENV"
               echo "NVHPC=/opt/nvidia/hpc_sdk" >> "$GITHUB_ENV"
               echo "NVHPC_ROOT=/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}" >> "$GITHUB_ENV"
             else
               echo "PATH=$PWD/install/bin:$PATH" >> "$GITHUB_ENV"
-              echo "LIBRARY_PATH=$PWD/install/lib:$LIBRARY_PATH" >> "$GITHUB_ENV"
-              echo "LD_LIBRARY_PATH=$PWD/install/lib:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
+              echo "LIBRARY_PATH=$PWD/install/lib:$PWD/install/lib64:$LIBRARY_PATH" >> "$GITHUB_ENV"
+              echo "LD_LIBRARY_PATH=$PWD/install/lib:$PWD/install/lib64:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
             fi
           fi
           echo "DO_PARALLEL=mpirun -np 2" >> "$GITHUB_ENV"

.github/workflows/build_test_serial.yml

@@ -75,8 +75,10 @@ jobs:
     runs-on: ${{ matrix.os }}
     name: ${{ matrix.os }} - Serial - Legacy - ${{ matrix.compiler-type }} - ${{ matrix.compiler-version }}
     steps:
-      - name: 'Checkout Repository'
+      - name: 'Checkout Repository and Submodules'
         uses: actions/checkout@v4
+        with:
+          submodules: recursive
       - name: 'Install Dependencies for Serial Version'
         run: |
           if [ "$RUNNER_OS" == "Linux" ]; then
@@ -127,8 +129,8 @@ jobs:
         run: |
           echo "QUICK_BASIS=$PWD/install/basis" >> "$GITHUB_ENV"
           echo "PATH=$PWD/install/bin:$PATH" >> "$GITHUB_ENV"
-          echo "LIBRARY_PATH=$PWD/install/lib/serial:/usr/lib/`uname -m`-linux-gnu/hdf5/serial:$LIBRARY_PATH" >> "$GITHUB_ENV"
-          echo "LD_LIBRARY_PATH=$PWD/install/lib/serial:/usr/lib/`uname -m`-linux-gnu/hdf5/serial:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
+          echo "LIBRARY_PATH=$PWD/install/lib/serial:$PWD/install/lib:$PWD/install/lib64:/usr/lib/`uname -m`-linux-gnu/hdf5/serial:$LIBRARY_PATH" >> "$GITHUB_ENV"
+          echo "LD_LIBRARY_PATH=$PWD/install/lib/serial:$PWD/install/lib:$PWD/install/lib64:/usr/lib/`uname -m`-linux-gnu/hdf5/serial:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
           echo "PARALLEL_TEST_COUNT=2" >> "$GITHUB_ENV"
           echo "CC=${{ matrix.c-compiler }}" >> "$GITHUB_ENV"
           echo "CXX=${{ matrix.cxx-compiler }}" >> "$GITHUB_ENV"
@@ -332,24 +334,26 @@ jobs:
     runs-on: ${{ matrix.os }}
     name: ${{ matrix.os }} - Serial - CMake - ${{ matrix.compiler-type }} - ${{ matrix.compiler-version }}
     steps:
-      - name: 'Checkout Repository'
+      - name: 'Checkout Repository and Submodules'
         uses: actions/checkout@v4
+        with:
+          submodules: recursive
       - name: 'Setup Environment Variables for Building and Running Tests'
         run: |
           echo "QUICK_BASIS=$PWD/install/basis" >> "$GITHUB_ENV"
           if [ "$RUNNER_OS" == "Linux" ]; then
             if [ ${{ matrix.compiler-type }} == 'PGI' ]; then
               echo "PATH=$PWD/install/bin:/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/bin:$PATH" >> "$GITHUB_ENV"
               echo "INCLUDE_PATH=/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/include:$INCLUDE_PATH" >> "$GITHUB_ENV"
-              echo "LIBRARY_PATH=$PWD/install/lib:/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/lib:$LIBRARY_PATH" >> "$GITHUB_ENV"
-              echo "LD_LIBRARY_PATH=$PWD/install/lib:/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/lib:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
+              echo "LIBRARY_PATH=$PWD/install/lib:$PWD/install/lib64:/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/lib:$LIBRARY_PATH" >> "$GITHUB_ENV"
+              echo "LD_LIBRARY_PATH=$PWD/install/lib:$PWD/install/lib64:/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/lib:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
               echo "CMAKE_PREFIX_PATH=/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}/compilers/:$CMAKE_PREFIX_PATH" >> "$GITHUB_ENV"
               echo "NVHPC=/opt/nvidia/hpc_sdk" >> "$GITHUB_ENV"
               echo "NVHPC_ROOT=/opt/nvidia/hpc_sdk/`uname -s`_`uname -m`/${{ matrix.compiler-version }}" >> "$GITHUB_ENV"
             else
               echo "PATH=$PWD/install/bin:$PATH" >> "$GITHUB_ENV"
-              echo "LIBRARY_PATH=$PWD/install/lib:$LIBRARY_PATH" >> "$GITHUB_ENV"
-              echo "LD_LIBRARY_PATH=$PWD/install/lib:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
+              echo "LIBRARY_PATH=$PWD/install/lib:$PWD/install/lib64:$LIBRARY_PATH" >> "$GITHUB_ENV"
+              echo "LD_LIBRARY_PATH=$PWD/install/lib:$PWD/install/lib64:$LD_LIBRARY_PATH" >> "$GITHUB_ENV"
             fi
           fi
           echo "PARALLEL_TEST_COUNT=2" >> "$GITHUB_ENV"

.gitmodules

@@ -0,0 +1,3 @@
+[submodule "src/lapack"]
+	path = src/lapack
+	url = https://github.com/ohearnk/lapack.git

Makefile

@@ -93,6 +93,15 @@ noinstall: all
 	@echo  "Please find QUICK executables in $(exefolder)."
 
 serialinstall: serial
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -x $(exefolder)/quick ]; then cp -f $(exefolder)/quick $(installfolder)/bin; \
 	cp -f $(homefolder)/test/test-api $(installfolder)/test; \
 	else echo  "Error: Executable not found. You must run 'make' before running 'make install'."; \
@@ -102,6 +111,15 @@ serialinstall: serial
 	@cp -f $(toolsfolder)/sadguess $(installfolder)/bin
 
 mpiinstall: mpi
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -x $(exefolder)/quick.MPI ]; then cp -f $(exefolder)/quick.MPI $(installfolder)/bin; \
 	cp -f $(homefolder)/test/test-api.MPI $(installfolder)/test; \
         else echo  "Error: Executable not found. You must run 'make' before running 'make install'."; \
@@ -110,6 +128,15 @@ mpiinstall: mpi
 	@cp -f $(buildfolder)/lib/mpi/* $(installfolder)/lib/mpi
 
 cudainstall: cuda
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -x $(exefolder)/quick.cuda ]; then cp -f $(exefolder)/quick.cuda $(installfolder)/bin; \
 	cp -f $(homefolder)/test/test-api.cuda $(installfolder)/test; \
         else echo  "Error: Executable not found. You must run 'make' before running 'make install'."; \
@@ -119,6 +146,15 @@ cudainstall: cuda
 	@cp -f $(buildfolder)/lib/cuda/* $(installfolder)/lib/cuda
 
 cudampiinstall: cudampi
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -x $(exefolder)/quick.cuda.MPI ]; then cp -f $(exefolder)/quick.cuda.MPI $(installfolder)/bin; \
 	cp -f $(homefolder)/test/test-api.cuda.MPI $(installfolder)/test; \
         else echo  "Error: Executable not found. You must run 'make' before running 'make install'."; \
@@ -128,6 +164,15 @@ cudampiinstall: cudampi
 	@cp -f $(buildfolder)/lib/cudampi/* $(installfolder)/lib/cudampi
 
 hipinstall: hip
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -x $(exefolder)/quick.hip ]; then cp -f $(exefolder)/quick.hip $(installfolder)/bin; \
 	cp -f $(homefolder)/test/test-api.hip $(installfolder)/test; \
 	else echo  "Error: Executable not found. You must run 'make' before running 'make install'."; \
@@ -137,6 +182,15 @@ hipinstall: hip
 	@cp -f $(buildfolder)/lib/hip/* $(installfolder)/lib/hip
 
 hipmpiinstall: hipmpi
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -x $(exefolder)/quick.hip.MPI ]; then cp -f $(exefolder)/quick.hip.MPI $(installfolder)/bin; \
 	cp -f $(homefolder)/test/test-api.hip.MPI $(installfolder)/test; \
 	else echo  "Error: Executable not found. You must run 'make' before running 'make install'."; \
@@ -146,13 +200,20 @@ hipmpiinstall: hipmpi
 	@cp -f $(buildfolder)/lib/hipmpi/* $(installfolder)/lib/hipmpi 
 
 aminstall: all
+	@if [ ! -d $(installfolder)/lib64 ]; then mkdir $(installfolder)/lib64; fi;
+	@if [ -e $(homefolder)/src/lapack/libblas.so ]; then \
+	mv $(homefolder)/src/lapack/libblas.so $(installfolder)/lib64/libblas.so.3.12; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3.12 $(installfolder)/lib64/libblas.so.3; \
+	ln -s -T $(installfolder)/lib64/libblas.so.3 $(installfolder)/lib64/libblas.so; fi; \
+	if [ -e $(homefolder)/src/lapack/liblapack.so ]; then \
+	mv $(homefolder)/src/lapack/liblapack.so $(installfolder)/lib64/liblapack.so.3.12; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3.12 $(installfolder)/lib64/liblapack.so.3; \
+	ln -s -T $(installfolder)/lib64/liblapack.so.3 $(installfolder)/lib64/liblapack.so; fi;
 	@if [ -d $(installfolder)/lib ]; then \
 	if [ -e $(buildfolder)/lib/serial/libquick.$(libsuffix) ]; then mv $(buildfolder)/lib/serial/libquick.$(libsuffix) $(installfolder)/lib/libquick.$(libsuffix); \
 	mv $(buildfolder)/lib/serial/libxc.$(libsuffix) $(installfolder)/lib/libxc.$(libsuffix); fi; \
-	if [ -e $(buildfolder)/lib/serial/libblas-quick.$(libsuffix) ]; then mv $(buildfolder)/lib/serial/libblas-quick.$(libsuffix) $(installfolder)/lib/libblas-quick.$(libsuffix); fi; \
 	if [ -e $(buildfolder)/lib/mpi/libquick-mpi.$(libsuffix) ]; then mv $(buildfolder)/lib/mpi/libquick-mpi.$(libsuffix) $(installfolder)/lib/libquick-mpi.$(libsuffix); \
 	mv $(buildfolder)/lib/mpi/libxc.$(libsuffix) $(installfolder)/lib/libxc.$(libsuffix); fi; \
-	if [ -e $(buildfolder)/lib/mpi/libblas-quick.$(libsuffix) ]; then mv $(buildfolder)/lib/mpi/libblas-quick.$(libsuffix) $(installfolder)/lib/libblas-quick.$(libsuffix); fi; \
 	if [ -e $(buildfolder)/lib/cuda/libquick-cuda.$(libsuffix) ]; then mv $(buildfolder)/lib/cuda/libquick-cuda.$(libsuffix) $(installfolder)/lib/libquick-cuda.$(libsuffix); \
 	mv $(buildfolder)/lib/cuda/libxc-cuda.$(libsuffix) $(installfolder)/lib/libxc-cuda.$(libsuffix); fi; \
 	if [ -e $(buildfolder)/lib/cudampi/libquick-cudampi.$(libsuffix) ]; then mv $(buildfolder)/lib/cudampi/libquick-cudampi.$(libsuffix) $(installfolder)/lib/libquick-cudampi.$(libsuffix); \
@@ -239,7 +300,6 @@ makeinclean:
 	@-rm -f $(subfolder)/make.in
 	@-rm -f $(modfolder)/make.in
 	@-rm -f $(octfolder)/make.in
-	@-rm -f $(blasfolder)/make.in
 	@-rm -f $(cudafolder)/make.in
 	@-rm -f $(hipfolder)/make.in