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Matthias Krack 2025-02-13 16:29:33 +01:00
parent 925d293006
commit e89c3580bf
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74
tools/toolchain/install_cp2k_toolchain.sh
View file

@ -102,20 +102,20 @@ OPTIONS:
options are: K20X, K40, K80, P100, V100, Mi50, Mi100, Mi250,
and no.
This setting determines the value of nvcc's '-arch' flag.
Default = no.
Default = no
--libint-lmax Maximum supported angular momentum by libint.
Higher values will increase build time and library size.
Default = 5
--log-lines Number of log file lines dumped in case of a non-zero exit code.
Default = 200
--target-cpu Compile for the specified target CPU (e.g. haswell or generic), i.e.
do not optimize for the actual host system which is the default (native)
--no-arch-files Do not generate arch files
do not optimize for the actual host system which is the default (native).
--no-arch-files Do not generate arch files.
--dry-run Write only config files, but don't actually build packages.
The --enable-FEATURE options follow the rules:
--enable-FEATURE=yes Enable this particular feature
--enable-FEATURE=no Disable this particular feature
--enable-FEATURE=yes Enable this particular feature.
--enable-FEATURE=no Disable this particular feature.
--enable-FEATURE The option keyword alone is equivalent to
--enable-FEATURE=yes
@ -154,34 +154,34 @@ The --with-PKG options follow the rules:
Default = no
--with-amd Use the AMD compiler to build CP2K.
Default = system
--with-cmake Cmake utilities
--with-cmake CMake utilities.
Default = install
--with-ninja Ninja utilities
--with-ninja Ninja utilities.
Default = install
--with-openmpi OpenMPI, important if you want a parallel version of CP2K.
Default = system
--with-mpich MPICH, MPI library like OpenMPI. one should
use only one of OpenMPI, MPICH or Intel MPI.
Default = system
--with-mpich-device Select the MPICH device, implies the use of MPICH as MPI library
--with-mpich-device Select the MPICH device, implies the use of MPICH as MPI library.
Default = ch4
--with-intelmpi Intel MPI, MPI library like OpenMPI. one should
use only one of OpenMPI, MPICH or Intel MPI.
Default = system
--with-dbcsr Install DBCSR library with toolchain
--with-dbcsr Install DBCSR library with toolchain.
Default = install
--with-libxc libxc, exchange-correlation library. Needed for
QuickStep DFT and hybrid calculations.
--with-libxc libxc, exchange-correlation library. Needed for QuickStep DFT
and hybrid calculations.
Default = install
--with-libint libint, library for evaluation of two-body molecular
integrals, needed for hybrid functional calculations
integrals, needed for hybrid functional calculations.
Default = install
--with-libgrpp libgrpp, library for the evaluation of ECP integrals, needed
for any calculations with semi-local ECP pseudopotentials
for any calculations with semi-local ECP pseudopotentials.
Default = install
--with-fftw FFTW3, library for fast fourier transform
--with-fftw Install FFTW3 library for fast fourier transform.
Default = install
--with-acml AMD core maths library, which provides LAPACK and BLAS
--with-acml AMD core maths library, which provides LAPACK and BLAS.
Default = system
--with-mkl Intel Math Kernel Library, which provides LAPACK, and BLAS.
If MKL's FFTW3 interface is suitable (no FFTW-MPI support),
@ -191,8 +191,7 @@ The --with-PKG options follow the rules:
--with-openblas OpenBLAS is a free high performance LAPACK and BLAS library,
the successor to GotoBLAS.
Default = install
--with-scalapack Parallel linear algebra library, needed for parallel
calculations.
--with-scalapack Parallel linear algebra library, needed for parallel calculations.
Default = install
--with-libxsmm Small matrix multiplication library.
Default = install
@ -203,39 +202,40 @@ The --with-PKG options follow the rules:
Default = no
--with-deepmd Enable interface to DeePMD-kit library.
Default = no
--with-plumed Enable interface to the PLUMED library.
--with-plumed Enable interface to the PLUMED library (requires MPI).
Default = no
--with-sirius Enable interface to the plane wave SIRIUS library.
This package requires: gsl, libspg, elpa, scalapack, hdf5, libxc and pugixml
This package requires: GSL, libspg, ELPA, ScaLAPACK, HDF5, Libxc and pugixml.
Default = install
--with-pugixml Enable support for XML parsing using the pugixml library.
This library is required by SIRIUS.
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
--with-libvdwxc Enable support of Van der Waals interactions in SIRIUS.
Support provided by libvdwxc.
Default = install
--with-spglib Enable the spg library (search of symmetry groups)
This package depends on cmake.
--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)
--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
--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)
--with-libvori Enable libvori for the Voronoi integration and the BQB compressed trajectory format.
Default = install
--with-libtorch Enable libtorch the machine learning framework needed for NequIP and Allegro
--with-libtorch Enable libtorch the machine learning framework needed for NequIP and Allegro.
Default = no
--with-libsmeagol Enable interface to SMEAGOL NEGF library
--with-libsmeagol Enable interface to SMEAGOL NEGF library (requires MPI).
Default = no
--with-dftd4 Enable the DFTD4 package by Grimme
This package requires cmake, ninja
--with-dftd4 Enable the DFTD4 package by Grimme.
This package requires CMake and Ninja.
Default = install
--with-trexio Enable the trexio library (read/write TREXIO files)
--with-trexio Enable the trexio library (read/write TREXIO files).
Default = no
FURTHER INSTRUCTIONS
@ -723,7 +723,7 @@ fi
# MPI library conflicts
if [ "${MPI_MODE}" = "no" ]; then
if [ "${with_scalapack}" != "__DONTUSE__" ]; then
echo "Not using MPI, so scalapack is disabled."
echo "Not using MPI, so ScaLAPACK is disabled."
with_scalapack="__DONTUSE__"
fi
if [ "${with_elpa}" != "__DONTUSE__" ]; then
@ -734,20 +734,24 @@ if [ "${MPI_MODE}" = "no" ]; then
echo "Not using MPI, so PLUMED is disabled."
with_plumed="__DONTUSE__"
fi
if [ "${with_libsmeagol}" != "__DONTUSE__" ]; then
echo "Not using MPI, so libsmeagol is disabled."
with_libsmeagol="__DONTUSE__"
fi
if [ "${with_sirius}" != "__DONTUSE__" ]; then
echo "Not using MPI, so SIRIUS is disabled"
with_sirius="__DONTUSE__"
fi
if [ "${with_spfft}" != "__DONTUSE__" ]; then
echo "Not using MPI, so spfft is disabled"
echo "Not using MPI, so SpFFT is disabled"
with_spfft="__DONTUSE__"
fi
if [ "${with_spla}" != "__DONTUSE__" ]; then
echo "Not using MPI, so spla is disabled"
echo "Not using MPI, so SpLA is disabled"
with_spla="__DONTUSE__"
fi
if [ "${with_cosma}" != "__DONTUSE__" ]; then
echo "Not using MPI, so cosma is disabled"
echo "Not using MPI, so COSMA is disabled"
with_cosma="__DONTUSE__"
fi
else
@ -820,7 +824,7 @@ if [ "${with_spglib}" = "__INSTALL__" ] ||
[ "${with_cmake}" = "__DONTUSE__" ] && with_cmake="__INSTALL__"
fi
# SIRIUS dependencies. Remove the gsl library from the dependencies if SIRIUS is not activated
# SIRIUS dependencies. Remove the GSL library from the dependencies if SIRIUS is not activated
if [ "${with_sirius}" = "__INSTALL__" ]; then
[ "${with_spfft}" = "__DONTUSE__" ] && with_spfft="__INSTALL__"
[ "${with_spla}" = "__DONTUSE__" ] && with_spla="__INSTALL__"

2
tools/toolchain/scripts/stage1/install_intelmpi.sh
View file

@ -56,7 +56,7 @@ case "${with_intelmpi}" in
# Nothing to do
;;
*)
echo "==================== Linking INTELMPI to user paths ===================="
echo "==================== Linking Intel MPI to user paths ===================="
pkg_install_dir="${with_intelmpi}"
check_dir "${pkg_install_dir}/bin"
check_dir "${pkg_install_dir}/lib"

4
tools/toolchain/scripts/stage2/install_openblas.sh
View file

@ -106,7 +106,7 @@ case "${with_openblas}" in
fi
;;
__SYSTEM__)
echo "==================== Finding LAPACK from system paths ===================="
echo "==================== Finding OpenBLAS from system paths ===================="
# assume that system openblas is threaded
check_lib -lopenblas "OpenBLAS"
OPENBLAS_LIBS="-lopenblas"
@ -119,7 +119,7 @@ case "${with_openblas}" in
__DONTUSE__) ;;
*)
echo "==================== Linking LAPACK to user paths ===================="
echo "==================== Linking OpenBLAS to user paths ===================="
pkg_install_dir="$with_openblas"
check_dir "${pkg_install_dir}/include"
check_dir "${pkg_install_dir}/lib"

6
tools/toolchain/scripts/stage6/install_gsl.sh
View file

@ -21,7 +21,7 @@ cd "${BUILDDIR}"
case "$with_gsl" in
__INSTALL__)
echo "==================== Installing gsl ===================="
echo "==================== Installing GSL ===================="
pkg_install_dir="${INSTALLDIR}/gsl-${gsl_ver}"
install_lock_file="$pkg_install_dir/install_successful"
if verify_checksums "${install_lock_file}"; then
@ -51,7 +51,7 @@ case "$with_gsl" in
GSL_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath,'${pkg_install_dir}/lib'"
;;
__SYSTEM__)
echo "==================== Finding gsl from system paths ===================="
echo "==================== Finding GSL from system paths ===================="
check_command pkg-config --modversion gsl
add_include_from_paths GSL_CFLAGS "gsl.h" $INCLUDE_PATHS
add_lib_from_paths GSL_LDFLAGS "libgsl.*" $LIB_PATHS
@ -60,7 +60,7 @@ case "$with_gsl" in
# Nothing to do
;;
*)
echo "==================== Linking gsl to user paths ===================="
echo "==================== Linking GSL to user paths ===================="
pkg_install_dir="$with_gsl"
check_dir "$pkg_install_dir/lib"
check_dir "$pkg_install_dir/include"

6
tools/toolchain/scripts/stage7/install_libsmeagol.sh
View file

@ -19,9 +19,15 @@ source "${INSTALLDIR}"/toolchain.env
LIBSMEAGOL_CFLAGS=""
LIBSMEAGOL_LDFLAGS=""
LIBSMEAGOL_LIBS=""
! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
cd "${BUILDDIR}"
if [ "${MPI_MODE}" = "no" ]; then
report_warning ${LINENO} "MPI is disabled, skipping libsmeagol installation"
exit 0
fi
case "${with_libsmeagol}" in
__INSTALL__)
echo "==================== Installing libsmeagol ===================="

6
tools/toolchain/scripts/stage7/install_spglib.sh
View file

@ -21,7 +21,7 @@ cd "${BUILDDIR}"
case "$with_spglib" in
__INSTALL__)
echo "==================== Installing spglib ===================="
echo "==================== Installing Spglib ===================="
pkg_install_dir="${INSTALLDIR}/spglib-${spglib_ver}"
install_lock_file="$pkg_install_dir/install_successful"
if verify_checksums "${install_lock_file}"; then
@ -63,7 +63,7 @@ case "$with_spglib" in
fi
;;
__SYSTEM__)
echo "==================== Finding spglib from system paths ===================="
echo "==================== Finding Spglib from system paths ===================="
check_command pkg-config --modversion spglib
add_include_from_paths SPGLIB_CFLAGS "spglib.h" $INCLUDE_PATHS
add_lib_from_paths SPGLIB_LDFLAGS "libspglib.*" $LIB_PATHS
@ -71,7 +71,7 @@ case "$with_spglib" in
__DONTUSE__) ;;
*)
echo "==================== Linking spglib to user paths ===================="
echo "==================== Linking Spglib to user paths ===================="
pkg_install_dir="$with_spglib"
check_dir "$pkg_install_dir/lib"
check_dir "$pkg_install_dir/include"

6
tools/toolchain/scripts/stage8/install_spfft.sh
View file

@ -21,7 +21,7 @@ cd "${BUILDDIR}"
case "${with_spfft}" in
__INSTALL__)
echo "==================== Installing spfft ===================="
echo "==================== Installing SpFFT ===================="
pkg_install_dir="${INSTALLDIR}/SpFFT-${spfft_ver}"
install_lock_file="$pkg_install_dir/install_successful"
if verify_checksums "${install_lock_file}"; then
@ -147,7 +147,7 @@ case "${with_spfft}" in
SPFFT_CUDA_LDFLAGS="-L'${pkg_install_dir}/lib/cuda' -Wl,-rpath,'${pkg_install_dir}/lib/cuda'"
;;
__SYSTEM__)
echo "==================== Finding spfft from system paths ===================="
echo "==================== Finding SpFFT from system paths ===================="
check_command pkg-config --modversion spfft
add_include_from_paths SPFFT_CFLAGS "spfft.h" $INCLUDE_PATHS
add_lib_from_paths SPFFT_LDFLAGS "libspfft.*" $LIB_PATHS
@ -156,7 +156,7 @@ case "${with_spfft}" in
# Nothing to do
;;
*)
echo "==================== Linking spfft to user paths ===================="
echo "==================== Linking SpFFT to user paths ===================="
pkg_install_dir="$with_spfft"
# use the lib64 directory if present (multi-abi distros may link lib/ to lib32/ instead)

6
tools/toolchain/scripts/stage8/install_spla.sh
View file

@ -21,7 +21,7 @@ cd "${BUILDDIR}"
case "${with_spla}" in
__INSTALL__)
echo "==================== Installing spla ===================="
echo "==================== Installing SpLA ===================="
pkg_install_dir="${INSTALLDIR}/SpLA-${spla_ver}"
install_lock_file="$pkg_install_dir/install_successful"
if verify_checksums "${install_lock_file}"; then
@ -133,7 +133,7 @@ case "${with_spla}" in
SPLA_HIP_LDFLAGS="-L'${pkg_install_dir}/lib/hip' -Wl,-rpath,'${pkg_install_dir}/lib/hip'"
;;
__SYSTEM__)
echo "==================== Finding spla from system paths ===================="
echo "==================== Finding SpLA from system paths ===================="
check_command pkg-config --modversion spla
add_include_from_paths SPLA_CFLAGS "spla.h" $INCLUDE_PATHS
add_lib_from_paths SPLA_LDFLAGS "libspla.*" $LIB_PATHS
@ -142,7 +142,7 @@ case "${with_spla}" in
# Nothing to do
;;
*)
echo "==================== Linking spla to user paths ===================="
echo "==================== Linking SpLA to user paths ===================="
pkg_install_dir="$with_spla"
# use the lib64 directory if present (multi-abi distros may link lib/ to lib32/ instead)