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Toolchain: fix tblite-0.5.0.tar.xz install behavior

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he-zilong 2026-02-22 01:24:29 +08:00 • committed by Ole Schütt
parent a9a9e09f53
commit 8ed64b91c2
2 changed files with 22 additions and 7 deletions
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19
tools/toolchain/install_cp2k_toolchain.sh
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@ -295,13 +295,15 @@ Specific options:
--with-spglib Enable the spg library for symmetry groups detection.
This package depends on CMake.
Default = install
--with-dftd4 Enable the DFTD4 package by Grimme for the DFT-D4
dispersion correction method.
--with-dftd4 Enable the standalone DFTD4 package by Grimme for the
DFT-D4 dispersion correction method.
This package requires CMake.
Default = install
Default = no
--with-tblite Enable the tblite package by Grimme for GFN-xtb and
DFT-D4 methods. If tblite is used then standalone
DFTD4 is not used.
DFT-D4 methods, bundled with multicharge, mctc-lib,
mstore, s-dftd3, and toml-f libraries as backends.
If tblite is used, standalone DFTD4 package specified
by --with-dftd4 will not be used.
This package requires CMake.
Default = no
--with-sirius Enable interface to the plane wave SIRIUS library.
@ -1005,8 +1007,11 @@ fi
# Since tblite includes dftd4, a separate dftd4 is not needed.
if [ "${with_tblite}" != "__DONTUSE__" ]; then
report_warning ${LINENO} "When using tblite, do not use standalone dft-d4."
with_dftd4="__DONTUSE__"
if [ "${with_dftd4}" != "__DONTUSE__" ]; then
report_warning ${LINENO} "Since tblite includes dft-d4, a standalone dft-d4
package will not be used separately."
with_dftd4="__DONTUSE__"
fi
fi
# Several packages require cmake.

10
tools/toolchain/scripts/stage8/install_tblite.sh
View file

@ -44,6 +44,15 @@ case "$with_tblite" in
[ -d tblite-${tblite_ver} ] && rm -rf tblite-${tblite_ver}
tar -xJf tblite-${tblite_ver}.tar.xz
cd tblite-${tblite_ver}
# Interim fix for tblite-0.5.0.tar.xz: the subprojects are found in order
# specified by tblite-0.5.0/CMakeLists.txt as
# mctc-lib, mstore, toml-f (, test-drive), dft-d4 (, multicharge), s-dftd3.
# Despite all subprojects already included in the package, test-drive and
# multicharge cannot be located, necessitating separate downloads from
# github repositories. Two soft links are created to resolve this issue.
ln -s ${PWD}/subprojects/test-drive ${PWD}/subprojects/toml-f/subprojects/test-drive
ln -s ${PWD}/subprojects/multicharge ${PWD}/subprojects/dftd4/subprojects/multicharge
# See https://github.com/tblite/tblite/issues/313 for the full story.
rm -Rf build
mkdir build
@ -114,6 +123,7 @@ EOF
TBLITE_LDFLAGS="-L'${TBLITE_LINK_LIBRARIES}' -Wl,-rpath,'${TBLITE_LINK_LIBRARIES}'"
cat << EOF >> "${BUILDDIR}/setup_tblite"
prepend_path PATH "${pkg_install_dir}/bin"
prepend_path LD_LIBRARY_PATH "${TBLITE_LINK_LIBRARIES}"
prepend_path LD_RUN_PATH "${TBLITE_LINK_LIBRARIES}"
prepend_path LIBRARY_PATH "${TBLITE_LINK_LIBRARIES}"