diff --git a/tools/toolchain/install_cp2k_toolchain.sh b/tools/toolchain/install_cp2k_toolchain.sh index 885c5f863e..064e62501f 100755 --- a/tools/toolchain/install_cp2k_toolchain.sh +++ b/tools/toolchain/install_cp2k_toolchain.sh @@ -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