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Toolchain SIRIUS (#5098)

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SY Wang 2026-04-27 04:07:14 +08:00 • committed by GitHub
parent f577188f47
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18 changed files with 163 additions and 180 deletions
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11
CMakeLists.txt
View file

@ -174,19 +174,16 @@ cmake_dependent_option(CP2K_USE_LIBVDWXC "Enable libvdwxc support with SIRIUS"
${CP2K_USE_EVERYTHING} "CP2K_USE_SIRIUS" OFF)
# do not turn it on if sirius is built with the toolchain
cmake_dependent_option(
CP2K_USE_SIRIUS_DFTD4 "Enable dftd3 and dftd4 sirius support" OFF
"CP2K_USE_SIRIUS" OFF)
cmake_dependent_option(CP2K_USE_SIRIUS_DFTD3 "Enable dftd3 sirius support" OFF
"CP2K_USE_SIRIUS" OFF)
cmake_dependent_option(CP2K_USE_SIRIUS_DFTD4 "Enable dftd4 sirius support" OFF
"CP2K_USE_SIRIUS" OFF)
cmake_dependent_option(
CP2K_USE_SIRIUS_VCSQNM "Enable variable cell shape relaxation in SIRIUS" OFF
"CP2K_USE_SIRIUS" OFF)
cmake_dependent_option(CP2K_USE_SIRIUS_NLCG "Enable nlcg method in SIRIUS" OFF
"CP2K_USE_SIRIUS" OFF)
cmake_dependent_option(CP2K_USE_SpFFT "Enable spare FFT in SIRIUS" OFF
"CP2K_USE_SIRIUS" OFF)
cmake_dependent_option(
CP2K_DBCSR_USE_CPU_ONLY "Disable the DBCSR accelerated backend" OFF
"NOT CP2K_USE_ACCEL MATCHES \"OPENCL|HIP|CUDA\"" OFF)

3
cmake/cmake_cp2k.sh
View file

@ -90,15 +90,12 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "sdbg" ]]; then
CMAKE_EXIT_CODE=$?
elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then
# TODO Re-enable SIRIUS once performance regression of COSMA is fixed:
# https://github.com/cp2k/cp2k/issues/4663
cmake \
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_SIRIUS=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?

12
docs/technologies/libraries.md
View file

@ -128,12 +128,13 @@ A library for finding and handling crystal symmetries
## SIRIUS (plane wave calculations)
SIRIUS is a domain specific library for electronic structure calculations.
SIRIUS is a domain specific library for electronic structure calculations with plane wave method.
- The code is available at <https://github.com/electronic-structure/SIRIUS>
- For building CP2K with SIRIUS pass `-DCP2K_USE_SIRIUS=ON` to CMake.
- Pass `-DCP2K_USE_LIBVDWXC=ON` if support is activated in SIRIUS.
- Pass `-DCP2K_USE_SIRIUS_DFTD4=ON` when sirius is compiled with dftd3 and dftd4 support.
- Pass `-DCP2K_USE_SIRIUS_DFTD3=ON` when sirius is compiled with dftd3 support.
- Pass `-DCP2K_USE_SIRIUS_DFTD4=ON` when sirius is compiled with dftd4 support.
- Pass `-DCP2K_USE_SIRIUS_NLCG=ON` when sirius is compiled with nlcg support.
- Pass `-DCP2K_USE_SIRIUS_VCSQNM=ON` when sirius is compiled with variable cell relaxation support.
- See <https://electronic-structure.github.io/SIRIUS-doc/> for more information.
@ -156,13 +157,6 @@ SIRIUS is a domain specific library for electronic structure calculations.
<https://brehm-research.de/bqb> for more information as well as the `bqbtool` to inspect BQB
files.
## SpFFT (Sparse 3D FFT)
- SpFFT is a 3D FFT library for sparse frequency domain data written in C++ with support for MPI,
OpenMP, CUDA and ROCm.
- Pass `-DCP2K_USE_SpFFT=ON` to CMake to enable support for SpFFT.
- See <https://github.com/eth-cscs/SpFFT> for more information.
## Torch (Machine Learning Framework needed for NequIP)
- The C++ API of PyTorch can be downloaded from https://pytorch.org/get-started/locally/.

6
src/CMakeLists.txt
View file

@ -1797,7 +1797,6 @@ target_compile_definitions(
$<$<BOOL:${CP2K_USE_SIRIUS}>:__SIRIUS>
$<$<BOOL:${CP2K_USE_LIBVDWXC}>:__LIBVDWXC>
$<$<BOOL:${CP2K_USE_SPLA}>:__SPLA>
$<$<BOOL:${CP2K_USE_SpFFT}>:__SPFFT>
$<$<BOOL:${CP2K_USE_SPLA_GEMM_OFFLOADING}>:__OFFLOAD_GEMM>
$<$<BOOL:${CP2K_USE_ELPA}>:__ELPA>
$<$<BOOL:${CP2K_USE_DLAF}>:__DLAF>
@ -1811,8 +1810,9 @@ target_compile_definitions(
$<$<BOOL:${CP2K_USE_LIBTORCH}>:__LIBTORCH>
$<$<BOOL:${CP2K_USE_COSMA}>:__COSMA>
$<$<BOOL:${CP2K_USE_LIBXSMM}>:__LIBXSMM>
$<$<BOOL:${CCP2K_USE_SIRIUS_DFTD4}>:__SIRIUS_DFTD4>
$<$<BOOL:${CCP2K_USE_SIRIUS_NLCG}>:__SIRIUS_NLCG>
$<$<BOOL:${CP2K_USE_SIRIUS_DFTD3}>:__SIRIUS_DFTD3>
$<$<BOOL:${CP2K_USE_SIRIUS_DFTD4}>:__SIRIUS_DFTD4>
$<$<BOOL:${CP2K_USE_SIRIUS_NLCG}>:__SIRIUS_NLCG>
$<$<BOOL:${CP2K_USE_SIRIUS_VCSQNM}>:__SIRIUS_VCSQNM>
$<$<BOOL:${CP2K_USE_MIMIC}>:__MIMIC>
$<$<STREQUAL:"${CP2K_BLAS_VENDOR}","MKL">:__MKL>

3
src/cp2k_info.F
View file

@ -206,6 +206,9 @@ CONTAINS
#if defined(__SIRIUS_NLCG)
flags = TRIM(flags)//" sirius_nlcg"
#endif
#if defined(__SIRIUS_DFTD3)
flags = TRIM(flags)//" sirius_dftd3"
#endif
#if defined(__SIRIUS_DFTD4)
flags = TRIM(flags)//" sirius_dftd4"
#endif

15
src/input_cp2k_pwdft.F
View file

@ -135,12 +135,14 @@ CONTAINS
CALL section_release(subsection)
#endif
#if defined(__SIRIUS_DFTD4)
CALL create_sirius_section(subsection, "dftd4")
#if defined(__SIRIUS_DFTD3)
CALL create_sirius_section(subsection, "dftd3")
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
#endif
CALL create_sirius_section(subsection, "dftd3")
#if defined(__SIRIUS_DFTD4)
CALL create_sirius_section(subsection, "dftd4")
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
#endif
@ -244,9 +246,14 @@ CONTAINS
! it is a minor inconvenience from the api.
name = TRIM(ADJUSTL(name))
#if defined(__SIRIUS_DFTD3)
IF ((section_name == 'dftd3') .AND. (name == 'parameters')) THEN
CYCLE
END IF
#endif
#if defined(__SIRIUS_DFTD4)
! need to implement the object case within a section
IF (((section_name == 'dftd3') .OR. (section_name == 'dftd4')) .AND. (name == 'parameters')) THEN
IF ((section_name == 'dftd4') .AND. (name == 'parameters')) THEN
CYCLE
END IF
#endif

19
src/sirius_interface.F
View file

@ -264,22 +264,21 @@ CONTAINS
CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "iterative_solver")
END IF
#if defined(__SIRIUS_DFTD4)
! import dftd3 and dftd4 section
pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "dftd4")
IF (ASSOCIATED(pwdft_sub_section)) THEN
CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "dftd4")
END IF
#if defined(__SIRIUS_DFTD3)
! import dftd3 section
pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "dftd3")
IF (ASSOCIATED(pwdft_sub_section)) THEN
CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "dftd3")
END IF
#endif
#if defined(__SIRIUS_DFTD4)
! import dftd4 section
pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "dftd4")
IF (ASSOCIATED(pwdft_sub_section)) THEN
CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "dftd4")
END IF
#endif
!
! uncomment these lines when nlcg is officially supported
!
#if defined(__SIRIUS_NLCG)
! import nlcg section
pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "nlcg")

20
tests/SIRIUS/regtest-1/TEST_FILES.toml
View file

@ -9,14 +9,14 @@
# testing global tree creation using single exact potential, the deterministic random number generator
# with the standard move types, check i
# fully test non colinear magnetism with spin orbit coupling
"Au.inp" = [{matcher="M085", tol=1.0E-5, ref=-147.225566702788200}]
"Fe.inp" = [{matcher="M085", tol=1.0E-5, ref=-253.637351928254105}]
"Fe_dos.inp" = [{matcher="M085", tol=1.0E-5, ref=-253.637351928254105}]
"He-full-potential.inp" = [{matcher="M085", tol=2.0E-5, ref=-2.835107805775919}]
"SrVO.inp" = [{matcher="M085", tol=1.0E-5, ref=-156.376729575050433}]
"LiF.inp" = [{matcher="M085", tol=1.0E-5, ref=-36.658529490345153}]
"N2.inp" = [{matcher="M085", tol=1.0E-9, ref=-16.572137677057988}]
"Fe-upf.inp" = [{matcher="M085", tol=1.0E-5, ref=-322.37407840130044}]
"Au_GTH.inp" = [{matcher="M085", tol=1.0E-5, ref=-33.157343398225969}]
"Au_GTH_SOC.inp" = [{matcher="M085", tol=1.0E-5, ref=-135.58863815223782}]
"Au.inp" = [{matcher="M085", tol=5.0E-8, ref=-147.225566702788200}]
"Fe.inp" = [{matcher="M085", tol=5.0E-8, ref=-253.637351928254105}]
"Fe_dos.inp" = [{matcher="M085", tol=5.0E-8, ref=-253.637351928254105}]
"He-full-potential.inp" = [{matcher="M085", tol=5.0E-8, ref=-2.835107805775919}]
"SrVO.inp" = [{matcher="M085", tol=5.0E-8, ref=-156.376729575050433}]
"LiF.inp" = [{matcher="M085", tol=5.0E-8, ref=-36.658529490345153}]
"N2.inp" = [{matcher="M085", tol=5.0E-8, ref=-16.572137677057988}]
"Fe-upf.inp" = [{matcher="M085", tol=5.0E-8, ref=-322.37407840130044}]
"Au_GTH.inp" = [{matcher="M085", tol=5.0E-8, ref=-33.157343398225969}]
"Au_GTH_SOC.inp" = [{matcher="M085", tol=5.0E-8, ref=-135.58863815223782}]
#EOF

4
tools/docker/Dockerfile.test_fedora-psmp
View file

@ -3,12 +3,12 @@
# Usage: podman build --shm-size=1g -f ./Dockerfile.test_fedora-psmp ../../
#
FROM fedora:41
FROM fedora:44
# Install requirements for the toolchain.
WORKDIR /opt/cp2k-toolchain
COPY ./tools/toolchain/install_requirements*.sh ./
RUN ./install_requirements.sh fedora:41
RUN ./install_requirements.sh fedora:44
# Install the toolchain.
RUN mkdir scripts

2
tools/docker/generate_dockerfiles.py
View file

@ -34,7 +34,7 @@ def main() -> None:
f.write(regtest("toolchain", "psmp"))
with OutputFile(f"Dockerfile.test_fedora-psmp", args.check) as f:
f.write(install_deps_toolchain(base_image="fedora:41"))
f.write(install_deps_toolchain(base_image="fedora:44"))
f.write(regtest("toolchain", "psmp"))
for version in "ssmp", "psmp":

9
tools/toolchain/install_cp2k_toolchain.sh
View file

@ -287,6 +287,8 @@ Specific options of --with-PKG:
--with-gsl Enable the GNU scientific library (GSL).
This package is required for PLUMED and SIRIUS.
Default = install
--with-fmt Enable the formatting C/C++ library.
This package is required for SIRIUS.
--with-libtorch Enable libtorch as a machine learning framework.
This package is required for NequIP and Allegro, and
also for installing DeePMD-kit.
@ -464,7 +466,7 @@ math_list="mkl acml openblas"
lib_list="fftw libint libxc libxsmm cosma scalapack elpa dbcsr
cusolvermp plumed spfft spla gsl spglib hdf5 libvdwxc sirius
libvori libtorch deepmd ace dftd4 tblite pugixml libsmeagol
trexio greenx gmp mcl"
fmt trexio greenx gmp mcl"
package_list="${tool_list} ${mpi_list} ${math_list} ${lib_list}"
# ------------------------------------------------------------------------
@ -489,6 +491,7 @@ with_libxc="__INSTALL__"
with_scalapack="__INSTALL__"
with_sirius="__INSTALL__"
with_gsl="__DONTUSE__"
with_fmt="__DONTUSE__"
with_spglib="__INSTALL__"
with_hdf5="__DONTUSE__"
with_trexio="__DONTUSE__"
@ -866,6 +869,9 @@ Otherwise use option no."
--with-gsl*)
with_gsl=$(read_with "${1}")
;;
--with-fmt*)
with_fmt=$(read_with "${1}")
;;
--with-spglib*)
with_spglib=$(read_with "${1}")
;;
@ -1103,6 +1109,7 @@ if [ "${with_sirius}" = "__INSTALL__" ]; then
[ "${with_spfft}" = "__DONTUSE__" ] && with_spfft="__INSTALL__"
[ "${with_spla}" = "__DONTUSE__" ] && with_spla="__INSTALL__"
[ "${with_gsl}" = "__DONTUSE__" ] && with_gsl="__INSTALL__"
[ "${with_fmt}" = "__DONTUSE__" ] && with_fmt="__INSTALL__"
[ "${with_libxc}" = "__DONTUSE__" ] && with_libxc="__INSTALL__"
[ "${with_fftw}" = "__DONTUSE__" ] && with_fftw="__INSTALL__"
[ "${with_spglib}" = "__DONTUSE__" ] && with_spglib="__INSTALL__"

83
tools/toolchain/scripts/stage7/install_fmt.sh Executable file
View file

@ -0,0 +1,83 @@
#!/bin/bash -e
# TODO: Review and if possible fix shellcheck errors.
# shellcheck disable=all
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
fmt_ver="12.1.0"
fmt_sha256="695fd197fa5aff8fc67b5f2bbc110490a875cdf7a41686ac8512fb480fa8ada7"
source "${SCRIPT_DIR}"/common_vars.sh
source "${SCRIPT_DIR}"/tool_kit.sh
source "${SCRIPT_DIR}"/signal_trap.sh
source "${INSTALLDIR}"/toolchain.conf
source "${INSTALLDIR}"/toolchain.env
[ -f "${BUILDDIR}/setup_fmt" ] && rm "${BUILDDIR}/setup_fmt"
! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
cd "${BUILDDIR}"
case "$with_fmt" in
__INSTALL__)
echo "==================== Installing fmt ===================="
pkg_install_dir="${INSTALLDIR}/fmt-${fmt_ver}"
install_lock_file="$pkg_install_dir/install_successful"
if verify_checksums "${install_lock_file}"; then
echo "fmt-${fmt_ver} is already installed, skipping it."
else
retrieve_package "${fmt_sha256}" "fmt-${fmt_ver}.zip"
echo "Installing from scratch into ${pkg_install_dir}"
[ -d fmt-${fmt_ver} ] && rm -rf fmt-${fmt_ver}
unzip -q fmt-${fmt_ver}.zip
cd fmt-${fmt_ver}
mkdir build
cd build
cmake .. \
-DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" \
-DCMAKE_INSTALL_LIBDIR="lib" \
-DCMAKE_VERBOSE_MAKEFILE=ON \
> configure.log 2>&1 || tail_excerpt configure.log
make install -j $(get_nprocs) > make.log 2>&1 || tail_excerpt make.log
cd ..
write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage7/$(basename ${SCRIPT_NAME})"
fi
;;
__SYSTEM__)
echo "==================== Finding fmt from system paths ===================="
check_lib -lfmt "fmt"
;;
__DONTUSE__)
# Nothing to do
;;
*)
echo "==================== Linking fmt to user paths ===================="
pkg_install_dir="${with_fmt}"
check_dir "${pkg_install_dir}/lib"
check_dir "${pkg_install_dir}/include"
;;
esac
if [ "${with_fmt}" != "__DONTUSE__" ]; then
if [ "${with_fmt}" != "__SYSTEM__" ]; then
cat << EOF > "${BUILDDIR}/setup_fmt"
prepend_path LD_LIBRARY_PATH "${pkg_install_dir}/lib"
prepend_path LD_RUN_PATH "${pkg_install_dir}/lib"
prepend_path LIBRARY_PATH "${pkg_install_dir}/lib"
prepend_path PKG_CONFIG_PATH "${pkg_install_dir}/lib/pkgconfig"
prepend_path CMAKE_PREFIX_PATH "${pkg_install_dir}"
EOF
fi
cat << EOF >> "${BUILDDIR}/setup_fmt"
export fmt_VER="${fmt_ver}"
export fmt_ROOT="${pkg_install_dir}"
EOF
filter_setup "${BUILDDIR}/setup_fmt" "${SETUPFILE}"
fi
load "${BUILDDIR}/setup_fmt"
write_toolchain_env "${INSTALLDIR}"
cd "${ROOTDIR}"
report_timing "fmt"

5
tools/toolchain/scripts/stage7/install_libvdwxc.sh
View file

@ -5,8 +5,9 @@
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
libvdwxc_ver="0.4.0"
libvdwxc_sha256="3524feb5bb2be86b4688f71653502146b181e66f3f75b8bdaf23dd1ae4a56b33"
libvdwxc_ver="0.5.0"
libvdwxc_sha256="29fb70efd58aff51524d2172a87e8f88e760b696b0ddb9aa5878432bdffa3c2f"
source "${SCRIPT_DIR}"/common_vars.sh
source "${SCRIPT_DIR}"/tool_kit.sh

1
tools/toolchain/scripts/stage7/install_stage7.sh
View file

@ -8,5 +8,6 @@
./scripts/stage7/install_spglib.sh
./scripts/stage7/install_libvori.sh
./scripts/stage7/install_libsmeagol.sh
./scripts/stage7/install_fmt.sh
#EOF

133
tools/toolchain/scripts/stage8/install_sirius.sh
View file

@ -6,8 +6,8 @@
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
sirius_ver="7.7.1"
sirius_sha256="6039c84197d9e719e826f98b840cff19bc513887b443f97c0099d3c8b908efed"
sirius_ver="7.11.1"
sirius_sha256="ce77dd168b2c3ef4a89cc2d6b163cb00b3d8b9d4b0652bc9de187dc7e0e74d77"
source "${SCRIPT_DIR}"/common_vars.sh
source "${SCRIPT_DIR}"/tool_kit.sh
@ -31,48 +31,6 @@ case "$with_sirius" in
__INSTALL__)
echo "==================== Installing SIRIUS ===================="
require_env FFTW_LDFLAGS
require_env FFTW_LIBS
require_env FFTW_CFLAGS
require_env ELPA_ROOT
require_env ELPA_LDFLAGS
require_env ELPA_LIBS
require_env ELPA_CFLAGS
require_env GSL_ROOT
require_env GSL_LDFLAGS
require_env GSL_CFLAGS
require_env GSL_LIBS
require_env GSL_INCLUDE_DIR
require_env GSL_LIBRARY
require_env MATH_LIBS
require_env MPI_LDFLAGS
require_env MPI_LIBS
require_env SCALAPACK_ROOT
require_env SCALAPACK_LDFLAGS
require_env SCALAPACK_CFLAGS
require_env SCALAPACK_LIBS
require_env LIBXC_LIBS
require_env LIBXC_CFLAGS
require_env LIBXC_LDFLAGS
require_env SPGLIB_LIBS
require_env SPGLIB_CFLAGS
require_env SPGLIB_LDFLAGS
require_env HDF5_LIBS
require_env HDF5_CFLAGS
require_env HDF5_LDFLAGS
require_env LIBVDWXC_CFLAGS
require_env LIBVDWXC_LIBS
require_env LIBVDWXC_LDFLAGS
require_env SPFFT_ROOT
require_env SPFFT_CFLAGS
require_env SPFFT_LDFLAGS
require_env SPFFT_LIBS
require_env SPLA_ROOT
require_env PUGIXML_ROOT
require_env SPLA_CFLAGS
require_env SPLA_LDFLAGS
require_env SPLA_LIBS
require_env COSMA_ROOT
ARCH=$(uname -m)
SIRIUS_OPT="-O3 -DNDEBUG -mtune=native -ftree-loop-vectorize ${MATH_CFLAGS}"
if [ "$ARCH" = "ppc64le" ]; then
@ -99,7 +57,7 @@ case "$with_sirius" in
pkg_install_dir="${INSTALLDIR}/sirius-${sirius_ver}"
install_lock_file="${pkg_install_dir}/install_successful"
if verify_checksums "${install_lock_file}"; then
echo "sirius_dist-${sirius_ver} is already installed, skipping it."
echo "sirius-${sirius_ver} is already installed, skipping it."
else
retrieve_package "${sirius_sha256}" "SIRIUS-${sirius_ver}.tar.gz"
echo "Installing from scratch into ${pkg_install_dir}"
@ -110,32 +68,19 @@ case "$with_sirius" in
rm -Rf build
mkdir build
cd build
# if [ -n "$ELPA_LIBS" ] ; then
# if [ -s "$ELPA_ROOT" ] ; then
# export PKG_CONFIG_PATH=$PKG_CONFIG_PATH:$ELPA_ROOT/lib/pkgconfig:$ELPA_ROOT/lib64/pkgconfig
# fi
# EXTRA_CMAKE_FLAGS="-DUSE_ELPA=ON -DELPA_INCLUDE_DIR=${ELPA_ROOT}/include/elpa-${ELPA_VER} ${EXTRA_CMAKE_FLAGS}"
# fi
if [ -n "${SCALAPACK_LIBS}" ]; then
export SCALAPACK_LIB="${SCALAPACK_LIBS}"
if [ "${with_elpa}" != "__DONTUSE__" ]; then
EXTRA_CMAKE_FLAGS="-DSIRIUS_USE_ELPA=ON ${EXTRA_CMAKE_FLAGS}"
fi
if [ -n "${HDF5_LIBS}" ]; then
CMAKE_PREFIX_PATH="${HDF5_ROOT} ${CMAKE_PREFIX_PATH}"
if [ "${MATH_MODE}" == "mkl" ]; then
EXTRA_CMAKE_FLAGS="-DSIRIUS_USE_MKL=ON -DSIRIUS_USE_SCALAPACK=ON ${EXTRA_CMAKE_FLAGS}"
fi
if [ -n "${LIBVDWXC_LIBS}" ]; then
CMAKE_PREFIX_PATH="${LIBVDWXC_ROOT} ${CMAKE_PREFIX_PATH}"
EXTRA_CMAKE_FLAGS="-DSIRIUS_USE_VDWXC=ON ${EXTRA_CMAKE_FLAGS}"
else
EXTRA_CMAKE_FLAGS="-DSIRIUS_USE_VDWXC=OFF ${EXTRA_CMAKE_FLAGS}"
if [ "${with_tblite}" != "__DONTUSE__" ]; then
# tblite includes s-dftd3
EXTRA_CMAKE_FLAGS="-DSIRIUS_USE_DFTD3=ON -DSIRIUS_USE_DFTD4=ON ${EXTRA_CMAKE_FLAGS}"
elif [ "${with_dftd4}" != "__DONTUSE__" ]; then
EXTRA_CMAKE_FLAGS="-DSIRIUS_USE_DFTD4=ON ${EXTRA_CMAKE_FLAGS}"
fi
if [ -n "${MKL_LIBS}" ]; then
EXTRA_CMAKE_FLAGS="-DSIRIUS_USE_MKL=ON ${EXTRA_CMAKE_FLAGS}"
fi
SpFFT_DIR="${SpFFT_ROOT}/lib/cmake/SpFFT"
SpLA_DIR="${SpLA_ROOT}/lib/cmake/SPLA"
COSTA_DIR="${COSMA_ROOT}/lib/cmake/costa"
CMAKE_PREFIX_PATH="${CMAKE_PREFIX_PATH}:${GSL_ROOT}:${SPGLIB_ROOT}:${LIBXC_ROOT}:${SpFFT_DIR}:${SpLA_DIR}:${COSTA_DIR}:${PUGIXML_ROOT}" cmake \
cmake \
-DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" \
-DCMAKE_INSTALL_LIBDIR="lib" \
-DCMAKE_CXX_FLAGS_RELEASE="${SIRIUS_OPT}" \
@ -146,14 +91,13 @@ case "$with_sirius" in
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DBUILD_SHARED_LIBS=OFF \
-DCMAKE_POSITION_INDEPENDENT_CODE=ON \
-DSIRIUS_USE_VDWXC=ON \
-DSIRIUS_USE_PUGIXML=ON \
-DSIRIUS_USE_MEMORY_POOL=OFF \
-DSIRIUS_USE_ELPA=OFF \
${EXTRA_CMAKE_FLAGS} .. \
> cmake.log 2>&1 || tail_excerpt cmake.log
make -j $(get_nprocs) -C src >> make.log 2>&1 || tail_excerpt make.log
make install >> make.log 2>&1 || tail_excerpt make.log
make -j $(get_nprocs) install > make.log 2>&1 || tail_excerpt make.log
cd ..
# now do we have cuda as well
@ -162,26 +106,25 @@ case "$with_sirius" in
[ -d build-cuda ] && rm -rf "build-cuda"
mkdir build-cuda
cd build-cuda
CMAKE_PREFIX_PATH="${CMAKE_PREFIX_PATH}:${GSL_ROOT}:${SPGLIB_ROOT}:${LIBXC_ROOT}:${SpFFT_DIR}:${SpLA_DIR}:${COSTA_DIR}" cmake \
cmake \
-DCMAKE_INSTALL_PREFIX=${pkg_install_dir}/cuda \
-DCMAKE_INSTALL_LIBDIR="lib" \
-DCMAKE_CXX_FLAGS_RELEASE="${SIRIUS_OPT}" \
-DCMAKE_CXX_FLAGS_RELWITHDEBINFO="${SIRIUS_DBG}" \
-DCMAKE_CUDA_FLAGS="-std=c++14 -allow-unsupported-compiler" \
-DSIRIUS_USE_CUDA=ON \
-DSIRIUS_USE_ELPA=OFF \
-DGPU_MODEL=P100 \
-DSIRIUS_USE_MEMORY_POOL=OFF \
-DBUILD_SHARED_LIBS=OFF \
-DCMAKE_POSITION_INDEPENDENT_CODE=ON \
-DSIRIUS_USE_PUGIXML=ON \
-DSIRIUS_USE_VDWXC=ON \
-DCMAKE_CXX_COMPILER="${MPICXX}" \
-DCMAKE_C_COMPILER="${MPICC}" \
-DCMAKE_Fortran_COMPILER="${MPIFC}" \
${EXTRA_CMAKE_FLAGS} .. \
>> cmake.log 2>&1 || tail_excerpt cmake.log
make -j $(get_nprocs) -C src >> make.log 2>&1 || tail_excerpt make.log
make install >> make.log 2>&1 || tail_excerpt make.log
make -j $(get_nprocs) install >> make.log 2>&1 || tail_excerpt make.log
SIRIUS_CUDA_LDFLAGS="-L'${pkg_install_dir}/cuda/lib' -Wl,-rpath,'${pkg_install_dir}/cuda/lib'"
cd ..
fi
@ -191,44 +134,6 @@ case "$with_sirius" in
fi
;;
__SYSTEM__)
require_env FFTW_LDFLAGS
require_env FFTW_LIBS
require_env FFTW_CFLAGS
require_env ELPA_ROOT
require_env ELPA_LDFLAGS
require_env ELPA_LIBS
require_env ELPA_CFLAGS
require_env GSL_LDFLAGS
require_env GSL_CFLAGS
require_env GSL_LIBS
require_env MATH_LIBS
require_env MPI_LDFLAGS
require_env MPI_LIBS
require_env SCALAPACK_ROOT
require_env SCALAPACK_LDFLAGS
require_env SCALAPACK_CFLAGS
require_env SCALAPACK_LIBS
require_env LIBXC_LIBS
require_env LIBXC_CFLAGS
require_env LIBXC_LDFLAGS
require_env SPGLIB_LIBS
require_env SPGLIB_CFLAGS
require_env SPGLIB_LDFLAGS
require_env HDF5_LIBS
require_env HDF5_CFLAGS
require_env HDF5_LDFLAGS
require_env LIBVDWXC_CFLAGS
require_env LIBVDWXC_LDFLAGS
require_env LIBVDWXC_LIBS
require_env SPFFT_ROOT
require_env SPFFT_CFLAGS
require_env SPFFT_LDFLAGS
require_env SPFFT_LIBS
require_env SPLA_ROOT
require_env PUGIXML_ROOT
require_env SPLA_CFLAGS
require_env SPLA_LDFLAGS
require_env SPLA_LIBS
check_lib -lsirius "sirius"
check_lib -lsirius_cxx "sirius_cxx"
add_include_from_paths SIRIUS_CFLAGS "sirius*" $INCLUDE_PATHS
@ -236,7 +141,7 @@ case "$with_sirius" in
add_lib_from_paths SIRIUS_LDFLAGS "libsirius_cxx.*" $LIB_PATHS
;;
*)
echo "==================== Linking SIRIUS_Dist to user paths ===================="
echo "==================== Linking SIRIUS to user paths ===================="
pkg_install_dir="$with_sirius"
check_dir "${pkg_install_dir}/lib"
check_dir "${pkg_install_dir}/lib64"

2
tools/toolchain/scripts/stage8/install_spfft.sh
View file

@ -32,7 +32,7 @@ case "${with_spfft}" in
if [ "${MATH_MODE}" = "mkl" ]; then
EXTRA_CMAKE_FLAGS="-DSPFFT_MKL=ON -DSPFFT_FFTW_LIB=MKL"
else
EXTRA_CMAKE_FLAGS=""
EXTRA_CMAKE_FLAGS="-DSPFFT_MKL=OFF -DSPFFT_FFTW_LIB=FFTW"
fi
[ -d SpFFT-${spfft_ver} ] && rm -rf SpFFT-${spfft_ver}

4
tools/toolchain/scripts/stage8/install_stage8.sh
View file

@ -3,12 +3,12 @@
# TODO: Review and if possible fix shellcheck errors.
# shellcheck disable=all
./scripts/stage8/install_dftd4.sh
./scripts/stage8/install_tblite.sh
./scripts/stage8/install_pugixml.sh
./scripts/stage8/install_spfft.sh
./scripts/stage8/install_spla.sh
./scripts/stage8/install_sirius.sh
./scripts/stage8/install_dftd4.sh
./scripts/stage8/install_trexio.sh
./scripts/stage8/install_tblite.sh
./scripts/stage8/install_mcl.sh
#EOF

11
tools/toolchain/scripts/stage8/sirius_memory.patch
View file

@ -1,11 +0,0 @@
--- a/src/core/memory.hpp
+++ b/src/core/memory.hpp
@@ -256,7 +256,7 @@
/// Allocate n elements and return a unique pointer.
template <typename T>
-static inline auto
+inline auto
get_unique_ptr(size_t n__, memory_t M__)
{
return std::unique_ptr<T, std::function<void(void*)>>(allocate<T>(n__, M__),