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Toolchain: Speed up ELPA and GauXC installation (#5402)

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SY Wang 2026-06-16 17:37:02 +08:00 • committed by GitHub
parent 4d701726f9
commit 25eb499bcb
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6 changed files with 135 additions and 17 deletions
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11
tools/toolchain/scripts/stage5/elpa-2026.02.001-library-only.patch Normal file
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@ -0,0 +1,11 @@
--- a/Makefile.in 2026-03-04 17:57:56.000000000 +0000
+++ b/Makefile.in 2026-06-15 16:37:06.464630054 +0000
@@ -43753,7 +43753,7 @@
# library with shared sources for the test files
noinst_LTLIBRARIES = libelpa@SUFFIX@_public.la \
- libelpa@SUFFIX@_private.la libelpatest@SUFFIX@.la
+ libelpa@SUFFIX@_private.la
libelpa@SUFFIX@_public_la_FCFLAGS = $(AM_FCFLAGS) $(FC_MODOUT)modules $(FC_MODINC)private_modules
libelpa@SUFFIX@_public_la_SOURCES = \
src/elpa.F90 \

9
tools/toolchain/scripts/stage5/install_elpa.sh
View file

@ -58,6 +58,9 @@ case "${with_elpa}" in
# with long lines, and that a bunch of libs can be found
cd elpa-${elpa_ver}
patch -l -p1 < "${SCRIPT_DIR}/stage5/elpa-${elpa_ver}-library-only.patch" \
> elpa_library_only.patch.log 2>&1 || tail_excerpt elpa_library_only.patch.log
# Ensure a successful installation of nVidia version built with "-std=c++14" flag
sed -i 's/creal(/__real__(/g' src/GPU/CUDA/cudaFunctions_template.h
sed -i 's/cimag(/__imag__(/g' src/GPU/CUDA/cudaFunctions_template.h
@ -101,7 +104,8 @@ case "${with_elpa}" in
--libdir="${pkg_install_dir}/${TARGET}/lib" \
--enable-openmp=${enable_openmp} \
--enable-shared=yes \
--enable-static=yes \
--disable-static \
--with-test-programs=no \
--disable-c-tests \
--disable-cpp-tests \
${config_flags} \
@ -126,7 +130,8 @@ case "${with_elpa}" in
cd ..
done
cd ..
write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage5/$(basename ${SCRIPT_NAME})"
write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage5/$(basename ${SCRIPT_NAME})" \
"${SCRIPT_DIR}/stage5/elpa-${elpa_ver}-library-only.patch"
fi
[ "$enable_openmp" != "yes" ] && elpa_dir_openmp=""
elpa_include="${pkg_install_dir}/IF_CUDA(nvidia|cpu)/include/elpa${elpa_dir_openmp}-${elpa_ver}"

55
tools/toolchain/scripts/stage6/exchcxx-disable-builtin.patch Normal file
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@ -0,0 +1,55 @@
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 0d604c3..95140eb 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -13,0 +14 @@ option( BUILD_SHARED_LIBS "Build Shared Libs" OFF )
+option( EXCHCXX_ENABLE_BUILTIN "Enable Builtin Backend" ON )
diff --git a/cmake/ExchCXXConfig.cmake.in b/cmake/ExchCXXConfig.cmake.in
index 8897548..b7122db 100644
--- a/cmake/ExchCXXConfig.cmake.in
+++ b/cmake/ExchCXXConfig.cmake.in
@@ -12,0 +13 @@ set( EXCHCXX_ENABLE_DEVICE @EXCHCXX_ENABLE_DEVICE@ )
+set( EXCHCXX_ENABLE_BUILTIN @EXCHCXX_ENABLE_BUILTIN@ )
diff --git a/include/exchcxx/exchcxx_config.hpp.in b/include/exchcxx/exchcxx_config.hpp.in
index 37e4383..cb96182 100644
--- a/include/exchcxx/exchcxx_config.hpp.in
+++ b/include/exchcxx/exchcxx_config.hpp.in
@@ -51,0 +52 @@
+#cmakedefine EXCHCXX_ENABLE_BUILTIN
diff --git a/include/exchcxx/factory/xc_kernel.hpp b/include/exchcxx/factory/xc_kernel.hpp
index dafb2e7..5863de7 100644
--- a/include/exchcxx/factory/xc_kernel.hpp
+++ b/include/exchcxx/factory/xc_kernel.hpp
@@ -54,0 +55,2 @@
+#include <stdexcept>
+
@@ -61,0 +64 @@ XCKernel libxc_kernel_factory(const std::string xc_name, const Spin polar );
+#ifdef EXCHCXX_ENABLE_BUILTIN
@@ -62,0 +66 @@ XCKernel builtin_kernel_factory( Kernel, Spin );
+#endif
@@ -71 +74,0 @@ static inline XCKernel kernel_factory(
- else
@@ -73 +76,6 @@ static inline XCKernel kernel_factory(
- return builtin_kernel_factory( kern, polar );
+#ifdef EXCHCXX_ENABLE_BUILTIN
+ return builtin_kernel_factory( kern, polar );
+#else
+ (void)backend;
+ throw std::runtime_error("Builtin backend disabled");
+#endif
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index ec0adad..e12c1c4 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -5,3 +4,0 @@ set( EXCHCXX_SOURCES
- builtin.cxx
- builtin_interface.cxx
- builtin_kernel.cxx
@@ -8,0 +6,7 @@ set( EXCHCXX_SOURCES
+if(EXCHCXX_ENABLE_BUILTIN)
+ list(APPEND EXCHCXX_SOURCES
+ builtin.cxx
+ builtin_interface.cxx
+ builtin_kernel.cxx
+ )
+endif()

34
tools/toolchain/scripts/stage6/gauxc-libxc-only-exchcxx.patch Normal file
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@ -0,0 +1,34 @@
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 98ef82d..df87f75 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -39,0 +40,5 @@ option( GAUXC_ENABLE_ONEDFT "Enable ONEDFT Functional" ON )
+option(
+ GAUXC_ENABLE_EXCHCXX_BUILTIN
+ "Enable ExchCXX builtin backend when ExchCXX is built by GauXC"
+ ON
+)
diff --git a/cmake/gauxc-exchcxx.cmake b/cmake/gauxc-exchcxx.cmake
index 412df9b..9e027c3 100644
--- a/cmake/gauxc-exchcxx.cmake
+++ b/cmake/gauxc-exchcxx.cmake
@@ -12 +12,2 @@ if( NOT ${ExchCXX_FOUND} )
- set( EXCHCXX_ENABLE_TESTS OFF CACHE BOOL "" )
+ set( EXCHCXX_ENABLE_TESTS OFF CACHE BOOL "" )
+ set( EXCHCXX_ENABLE_BUILTIN ${GAUXC_ENABLE_EXCHCXX_BUILTIN} CACHE BOOL "" )
@@ -17 +18,2 @@ if( NOT ${ExchCXX_FOUND} )
- GIT_TAG ${GAUXC_EXCHCXX_REVISION}
+ GIT_TAG ${GAUXC_EXCHCXX_REVISION}
+ PATCH_COMMAND patch -p1 -i ${CMAKE_CURRENT_LIST_DIR}/exchcxx-disable-builtin.patch
diff --git a/src/c-api/c_functional.cxx b/src/c-api/c_functional.cxx
index d866a6c..1af44e7 100644
--- a/src/c-api/c_functional.cxx
+++ b/src/c-api/c_functional.cxx
@@ -72,2 +72 @@ GauXCFunctional gauxc_functional_from_string(
- func = functional_type( ExchCXX::Backend::builtin, ExchCXX::functional_map.value(functional_spec),
- polar );
+ func = functional_type(ExchCXX::functional_map.value(functional_spec), polar);
@@ -106,2 +105 @@ GauXCFunctional gauxc_functional_from_enum(
- functional_type func( ExchCXX::Backend::builtin,
- static_cast<ExchCXX::Functional>(functional_enum), polar );
+ functional_type func(static_cast<ExchCXX::Functional>(functional_enum), polar);

41
tools/toolchain/scripts/stage6/install_gauxc.sh
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@ -78,13 +78,33 @@ case "${with_gauxc}" in
rm -rf "GauXC-${gauxc_rev}" "${pkg_install_dir}"
tar -xzf "${gauxc_pkg}"
cd "GauXC-${gauxc_rev}"
# CMake configuration modification
if ! patch -l -p1 < "${SCRIPT_DIR}/stage6/gauxc-${gauxc_ver}.patch" \
> gauxc_cp2k_rks_density_fix.patch.log 2>&1; then
tail_excerpt gauxc_cp2k_rks_density_fix.patch.log
exit 1
fi
install -m 0644 "${SCRIPT_DIR}/stage6/exchcxx-disable-builtin.patch" \
cmake/exchcxx-disable-builtin.patch
if ! patch -l -p1 < "${SCRIPT_DIR}/stage6/gauxc-libxc-only-exchcxx.patch" \
> gauxc_libxc_only_exchcxx.patch.log 2>&1; then
tail_excerpt gauxc_libxc_only_exchcxx.patch.log
fi
sed -i.bak '/find_dependency.*nlohmann_json/d' cmake/gauxc-config.cmake.in
rm -f cmake/gauxc-config.cmake.in.bak
# Regenerate Obara-Saika kernels with lower unroll threshold
cd src/xc_integrator/local_work_driver/host/obara_saika/generator
make > make.log 2>&1 || tail_excerpt make.log
cd ../src
../generator/generate_cpu_code.x 4 4
perl -pi -e 's#\.\./include/#../include/cpu/#g' \
integral_*.cxx \
integral_*.hpp \
obara_saika_integrals.cxx
cd "${BUILDDIR}/GauXC-${gauxc_rev}"
mkdir -p build
cd build
@ -126,28 +146,21 @@ case "${with_gauxc}" in
-DGAUXC_ENABLE_HIP=OFF \
-DGAUXC_ENABLE_HDF5=OFF \
-DGAUXC_ENABLE_ONEDFT=ON \
-DGAUXC_ENABLE_EXCHCXX_BUILTIN=OFF \
-DGAUXC_NLOHMANN_JSON_URL="${BUILDDIR}/${nlohmann_json_pkg}" \
-DGAUXC_ENABLE_MAGMA=OFF \
-DGAUXC_ENABLE_NCCL=OFF \
-DGAUXC_ENABLE_CUTLASS="${gauxc_enable_cutlass}" \
${gauxc_cuda_architectures_option} \
.. > configure.log 2>&1 || {
tail_excerpt configure.log
exit 1
}
make -j $(get_nprocs) > make.log 2>&1 || {
tail_excerpt make.log
exit 1
}
make install > install.log 2>&1 || {
tail_excerpt install.log
exit 1
}
.. > configure.log 2>&1 || tail_excerpt configure.log
make install -j $(get_nprocs) > make.log 2>&1 || tail_excerpt make.log
mkdir -p "${pkg_install_dir}/share/gauxc/onedft_models"
install -m 0644 "${BUILDDIR}/${skala_model_pkg}" \
"${pkg_install_dir}/share/gauxc/onedft_models/${skala_model_pkg}"
write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage6/$(basename ${SCRIPT_NAME})" \
"${SCRIPT_DIR}/stage6/gauxc-${gauxc_ver}.patch" "${BUILDDIR}/${gauxc_pkg}" \
"${SCRIPT_DIR}/stage6/gauxc-${gauxc_ver}.patch" \
"${SCRIPT_DIR}/stage6/gauxc-libxc-only-exchcxx.patch" \
"${SCRIPT_DIR}/stage6/exchcxx-disable-builtin.patch" "${BUILDDIR}/${gauxc_pkg}" \
"${BUILDDIR}/${nlohmann_json_pkg}" "${BUILDDIR}/${skala_model_pkg}"
fi
GAUXC_CFLAGS="-I'${pkg_install_dir}/include' -I'${pkg_install_dir}/include/gauxc/modules'"

2
tools/toolchain/scripts/tool_kit.sh
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@ -39,7 +39,7 @@ report_error() {
local __message="$1"
fi
echo "ERROR: (${SCRIPT_NAME}${__lineno}) $__message" >&2
exit 1
return 1
}
# error handler for line trap from set -e