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Toolchain: disable libvdwxc and spfft build without sirius (and spla if also without GPU)

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he-zilong 2026-01-29 18:11:44 +08:00 • committed by GitHub
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1 changed files with 12 additions and 7 deletions
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19
tools/toolchain/install_cp2k_toolchain.sh
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@ -208,18 +208,20 @@ The --with-PKG options follow the rules:
Default = no (unless a SIRIUS installation is requested)
--with-gsl Enable the gnu scientific library (required for PLUMED and SIRIUS)
Default = install
--with-libvdwxc Enable support of Van der Waals interactions in SIRIUS.
Support provided by libvdwxc.
Default = install
--with-libvdwxc Enable support of Van der Waals interactions using the libvdwxc library.
This library is required by SIRIUS.
Default = no (unless a SIRIUS installation is requested)
--with-spla Enable the Specialized Parallel Linear Algebra library.
This library is required by SIRIUS and is optional for GPU support.
Default = no (unless a SIRIUS installation is requested)
--with-spfft Enable the spare fft.
This library is required by SIRIUS.
Default = no (unless a SIRIUS installation is requested)
--with-spglib Enable the spg library (search of symmetry groups).
This package depends on CMake.
Default = install
--with-hdf5 Enable the hdf5 library (used by the sirius and trexio libraries)
Default = install
--with-spfft Enable the spare fft used in SIRIUS (hard dependency)
Default = install
--with-spla Enable the Specialized Parallel Linear Algebra library (required by SIRIUS).
Default = install
--with-cosma Enable cosma as a replacement for ScaLAPACK matrix multiplication
Default = install
--with-libvori Enable libvori for the Voronoi integration and the BQB compressed trajectory format.
@ -867,6 +869,9 @@ if [ "${with_sirius}" = "__INSTALL__" ]; then
[ "${with_pugixml}" = "__DONTUSE__" ] && with_pugixml="__INSTALL__"
elif [ "${with_sirius}" = "__DONTUSE__" ]; then
with_pugixml="__DONTUSE__"
with_spfft="__DONTUSE__"
with_libvdwxc="__DONTUSE__"
[ "${GPUVER}" = "no" ] && with_spla="__DONTUSE__"
fi
if [ "${with_trexio}" = "__INSTALL__" ]; then