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add fixes and ind toolchain instalation for tblite

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Johann Pototschnig 2025-05-13 19:51:39 +02:00 • committed by Matthias Krack
parent 61d4209430
commit c18598af66
9 changed files with 207 additions and 28 deletions
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1
CMakeLists.txt
View file

@ -126,6 +126,7 @@ option(CP2K_USE_EVERYTHING
option(CP2K_USE_ACE "Enable ACE support" ${CP2K_USE_EVERYTHING})
option(CP2K_USE_DEEPMD "Enable DeePMD support" ${CP2K_USE_EVERYTHING})
option(CP2K_USE_DFTD4 "Enable DFTD4 support" ${CP2K_USE_EVERYTHING})
option(CP2K_USE_TBLITE "Enable TBLITE support" ${CP2K_USE_EVERYTHING})
option(CP2K_USE_FFTW3 "Enable FFTW3 support" ${CP2K_USE_EVERYTHING})
option(CP2K_USE_GREENX "Enable GreenX support" ${CP2K_USE_EVERYTHING})
option(CP2K_USE_GRPP "Enable GRPP support" ${CP2K_USE_EVERYTHING})

1
cmake/cmake_cp2k.sh
View file

@ -161,6 +161,7 @@ elif [[ "${PROFILE}" == "ubuntu" ]] && [[ "${VERSION}" == "ssmp" ]]; then
-DCP2K_USE_ACE=OFF \
-DCP2K_USE_DEEPMD=OFF \
-DCP2K_USE_DFTD4=OFF \
-DCP2K_USE_TBLITE=OFF \
-DCP2K_USE_GREENX=OFF \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_LIBXC=OFF \

3
src/qs_energy_init.F
View file

@ -308,8 +308,7 @@ CONTAINS
CALL qs_env_update_s_mstruct(qs_env)
ELSEIF (dft_control%qs_control%xtb) THEN
IF (dft_control%qs_control%xtb_control%do_tblite) THEN
CALL build_tblite_matrices(qs_env=qs_env, para_env=para_env, &
calculate_forces=.FALSE.)
CALL build_tblite_matrices(qs_env=qs_env, calculate_forces=.FALSE.)
ELSE
CALL build_xtb_matrices(qs_env=qs_env, calculate_forces=.FALSE.)
END IF

2
src/qs_scf.F
View file

@ -524,7 +524,7 @@ CONTAINS
IF (dft_control%qs_control%xtb_control%do_tblite) THEN
CALL tb_update_charges(qs_env, dft_control, qs_env%tb_tblite, .FALSE., .FALSE.)
CALL evaluate_core_matrix_p_mix_new(qs_env)
CALL tb_get_energy(qs_env, dft_control, qs_env%tb_tblite, energy)
CALL tb_get_energy(qs_env, qs_env%tb_tblite, energy)
END IF
CALL qs_scf_density_mixing(scf_env, rho, para_env, diis_step)

16
src/tblite_interface.F
View file

@ -184,7 +184,8 @@ CONTAINS
info = tb%calc%variable_info()
IF (info%charge > shell_resolved) CPABORT("tblite: no support for orbital resolved charge")
IF (info%dipole > atom_resolved) CPABORT("tblite: no support for shell resolved dipole moment")
IF (info%quadrupole > atom_resolved) CPABORT("tblite: no support shell resolved quadrup[ole moment")
IF (info%quadrupole > atom_resolved) &
CPABORT("tblite: no support shell resolved quadrupole moment")
CALL new_wavefunction(tb%wfn, tb%mol%nat, tb%calc%bas%nsh, tb%calc%bas%nao, nSpin, 0.0_dp*K2Eh)
@ -326,14 +327,12 @@ CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
!> \param dft_control ...
!> \param tb ...
!> \param energy ...
! **************************************************************************************************
SUBROUTINE tb_get_energy(qs_env, dft_control, tb, energy)
SUBROUTINE tb_get_energy(qs_env, tb, energy)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(dft_control_type), POINTER :: dft_control
TYPE(tblite_type), POINTER :: tb
TYPE(qs_energy_type), POINTER :: energy
@ -385,7 +384,6 @@ CONTAINS
#else
MARK_USED(qs_env)
MARK_USED(dft_control)
MARK_USED(tb)
MARK_USED(energy)
CPABORT("Built without TBLITE")
@ -509,13 +507,11 @@ CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
!> \param para_env ...
!> \param calculate_forces ...
! **************************************************************************************************
SUBROUTINE build_tblite_matrices(qs_env, para_env, calculate_forces)
SUBROUTINE build_tblite_matrices(qs_env, calculate_forces)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(mp_para_env_type), POINTER :: para_env
LOGICAL, INTENT(IN) :: calculate_forces
#if defined(__TBLITE)
@ -868,6 +864,8 @@ CONTAINS
TYPE(qs_scf_env_type), POINTER :: scf_env
TYPE(xtb_atom_type), POINTER :: xtb_kind
IF (calculate_forces) CPABORT("tblite: forces not yet available")
! also compute multipoles needed by GFN2
do_dipole = .FALSE.
do_quadrupole = .FALSE.
@ -1058,6 +1056,8 @@ CONTAINS
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b
IF (calculate_forces) CPABORT("tblite: forces not yet available")
nimg = dft_control%nimages
NULLIFY (matrix_s, ks_matrix, n_list, qs_kind_set)

22
tools/toolchain/install_cp2k_toolchain.sh
View file

@ -235,6 +235,9 @@ The --with-PKG options follow the rules:
--with-dftd4 Enable the DFTD4 package by Grimme.
This package requires CMake and Ninja.
Default = install
--with-tblite Enable the tblite package by Grimme.
This package requires CMake and Ninja.
Default = no
--with-trexio Enable the trexio library (read/write TREXIO files).
Default = no
--with-greenx Enable GreenX library for Minimax grids and Padé analytic continuation in RT-BSE
@ -281,7 +284,7 @@ mpi_list="mpich openmpi intelmpi"
math_list="mkl acml openblas"
lib_list="fftw libint libxc libgrpp libxsmm cosma scalapack elpa dbcsr
cusolvermp plumed spfft spla gsl spglib hdf5 libvdwxc sirius
libvori libtorch deepmd ace dftd4 pugixml libsmeagol trexio greenx gmp"
libvori libtorch deepmd ace dftd4 tblite pugixml libsmeagol trexio greenx gmp"
package_list="${tool_list} ${mpi_list} ${math_list} ${lib_list}"
# ------------------------------------------------------------------------
@ -334,6 +337,7 @@ with_libvori="__INSTALL__"
with_libtorch="__DONTUSE__"
with_ninja="__DONTUSE__"
with_dftd4="__DONTUSE__"
with_tblite="__DONTUSE__"
with_libsmeagol="__DONTUSE__"
# for MPI, we try to detect system MPI variant
@ -682,6 +686,9 @@ while [ $# -ge 1 ]; do
--with-dftd4*)
with_dftd4=$(read_with "${1}")
;;
--with-tblite*)
with_tblite=$(read_with "${1}")
;;
--with-libsmeagol*)
with_libsmeagol=$(read_with "${1}")
;;
@ -821,11 +828,17 @@ if [ "${ENABLE_OPENCL}" = "__TRUE__" ]; then
fi
fi
#dftd4 installation requires ninja
if [ "${with_dftd4}" = "__INSTALL__" ]; then
#dftd4 / tblite installation requires ninja
if [ "${with_dftd4}" = "__INSTALL__" ] ||
[ "${with_tblite}" = "__INSTALL__" ]; then
[ "${with_ninja}" = "__DONTUSE__" ] && with_ninja="__INSTALL__"
fi
#tblite includes dftd4 - deactivate it
if [ "${with_tblite}" != "__DONTUSE__" ]; then
with_dftd4="__DONTUSE__"
fi
# several packages require cmake.
if [ "${with_spglib}" = "__INSTALL__" ] ||
[ "${with_libvori}" = "__INSTALL__" ] ||
@ -837,7 +850,8 @@ if [ "${with_spglib}" = "__INSTALL__" ] ||
[ "${with_spla}" = "__INSTALL__" ] ||
[ "${with_ninja}" = "__INSTALL__" ] ||
[ "${with_greenx}" = "__INSTALL__" ] ||
[ "${with_dftd4}" = "__INSTALL__" ]; then
[ "${with_dftd4}" = "__INSTALL__" ] ||
[ "${with_tblite}" = "__INSTALL__" ]; then
[ "${with_cmake}" = "__DONTUSE__" ] && with_cmake="__INSTALL__"
fi

30
tools/toolchain/scripts/stage8/install_dftd4.sh
View file

@ -97,36 +97,40 @@ export DFTD4_VER="${dftd4_ver}"
EOF
if [ "$with_dftd4" != "__SYSTEM__" ]; then
DFTD4_LOC=$(find ${pkg_install_dir}/include -name "multicharge.mod")
DFTD4_MCHARGE=${DFTD4_LOC%/*}
DFTD4_LOC=$(find ${pkg_install_dir}/include -name "mstore.mod")
DFTD4_STORE=${DFTD4_LOC%/*}
DFTD4_LOC=$(find ${pkg_install_dir}/include -name "mctc_io.mod")
DFTD4_MCTC=${DFTD4_LOC%/*}
DFTD4_LOC=$(find ${pkg_install_dir}/include -name "dftd4.mod")
DFTD4_DFTD4=${DFTD4_LOC%/*}
TEMP_LOC=$(find ${pkg_install_dir}/include -name "multicharge.mod")
MCHARGE=${DFTD4_LOC%/*}
TEMP_LOC=$(find ${pkg_install_dir}/include -name "mstore.mod")
MSTORE=${DFTD4_LOC%/*}
TEMP_LOC=$(find ${pkg_install_dir}/include -name "mctc_io.mod")
MCTC=${DFTD4_LOC%/*}
TEMP_LOC=$(find ${pkg_install_dir}/include -name "dftd4.mod")
DFTD4=${DFTD4_LOC%/*}
DFTD4_INCLUDE_DIRS="$pkg_install_dir/include"
# use the lib64 directory if present
DFTD4_LINK_LIBRARIES="${pkg_install_dir}/lib"
[ -d "${pkg_install_dir}/lib64" ] && DFTD4_LINK_LIBRARIES="${pkg_install_dir}/lib64"
DFTD4_CFLAGS="-I'${pkg_install_dir}/include' -I'${DFTD4_DFTD4}' -I'${DFTD4_MCTC}'"
DFTD4_CFLAGS="-I'${MCHARGE}' -I'${MCTC}' -I'${DFTD4}'"
DFTD4_LDFLAGS="-L'${DFTD4_LINK_LIBRARIES}' -Wl,-rpath,'${DFTD4_LINK_LIBRARIES}'"
cat << EOF >> "${BUILDDIR}/setup_dftd4"
prepend_path LD_LIBRARY_PATH "${DFTD4_LINK_LIBRARIES}"
prepend_path LD_RUN_PATH "${DFTD4_LINK_LIBRARIES}"
prepend_path LIBRARY_PATH "${DFTD4_LINK_LIBRARIES}"
prepend_path CPATH "$pkg_install_dir/include"
prepend_path CPATH "${DFTD4_INCLUDE_DIRS}"
prepend_path PKG_CONFIG_PATH "${DFTD4_LINK_LIBRARIES}/pkgconfig"
prepend_path CMAKE_PREFIX_PATH "${pkg_install_dir}"
EOF
fi
cat << EOF >> "${BUILDDIR}/setup_dftd4"
export DFTD4_DFTD4="${DFTD4_DFTD4}"
export DFTD4_MCTC="${DFTD4_MCTC}"
export MCHARGE="${MCHARGE}"
export MSTORE="${MSTORE}"
export MCTC="${MCTC}"
export DFTD4="${DFTD4}"
export DFTD4_INCLUDE_DIRS="${DFTD4_INCLUDE_DIRS}"
export DFTD4_LINK_LIBRARIES="${DFTD4_LINK_LIBRARIES}"
export DFTD4_INCLUDE_DIRS="$pkg_install_dir/include"
export DFTD4_ROOT="${pkg_install_dir}"
export DFTD4_DFLAGS="${DFTD4_DFLAGS}"
export DFTD4_CFLAGS="${DFTD4_CFLAGS}"

1
tools/toolchain/scripts/stage8/install_stage8.sh
View file

@ -9,4 +9,5 @@
./scripts/stage8/install_sirius.sh
./scripts/stage8/install_dftd4.sh
./scripts/stage8/install_trexio.sh
./scripts/stage8/install_tblite.sh
#EOF

159
tools/toolchain/scripts/stage8/install_tblite.sh Executable file
View file

@ -0,0 +1,159 @@
#!/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)"
tblite_ver="0.4.0"
tblite_sha256="c4a67dfbe04827095fd7598183e076fa3017a5a475c4f90fd28e78992dc19ea7"
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_tblite" ] && rm "${BUILDDIR}/setup_tblite"
TBLITE_DFLAGS=''
TBLITE_CFLAGS=''
TBLITE_LDFLAGS=''
TBLITE_LIBS=''
! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
cd "${BUILDDIR}"
case "$with_tblite" in
__DONTUSE__) ;;
__INSTALL__)
echo "==================== Installing tblite ===================="
require_env OPENBLAS_ROOT
require_env MATH_LIBS
pkg_install_dir="${INSTALLDIR}/tblite-${tblite_ver}"
install_lock_file="${pkg_install_dir}/install_successful"
if verify_checksums "${install_lock_file}"; then
echo " tblite-${tblite_ver} is already installed, skipping it."
else
if [ -f tblite-${tblite_ver}.tar.gz ]; then
echo " tblite-${tblite_ver}.tar.gz is found"
else
#download_pkg_from_cp2k_org "${tblite_sha256}" "tblite-${tblite_ver}.tar.gz"
wget https://github.com/tblite/tblite/archive/refs/tags/v${tblite_ver}.tar.gz -O "tblite-${tblite_ver}.tar.gz"
fi
echo "Installing from scratch into ${pkg_install_dir}"
[ -d tblite-${tblite_ver} ] && rm -rf tblite-${tblite_ver}
tar -xzf tblite-${tblite_ver}.tar.gz
cd tblite-${tblite_ver}
rm -Rf build
mkdir build
cd build
CMAKE_PREFIX_PATH="${CMAKE_PREFIX_PATH}:${OPENBLAS_ROOT}" cmake \
-B . -G Ninja \
-DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" \
-DCMAKE_C_COMPILER="${MPICC}" \
-DCMAKE_Fortran_COMPILER="${MPIFC}" \
-DCMAKE_VERBOSE_MAKEFILE=ON \
.. \
> cmake.log 2>&1 || tail -n ${LOG_LINES} cmake.log
cmake --build . -j $(get_nprocs) >> build.log 2>&1 || tail -n ${LOG_LINES} build.log
cmake --install . >> install.log 2>&1 || tail -n ${LOG_LINES} install.log
cd ..
fi
write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage8/$(basename ${SCRIPT_NAME})"
;;
__SYSTEM__)
echo "==================== Finding tblite from system paths ===================="
check_command pkg-config --modversion tblite
add_include_from_paths TBLITE_CFLAGS "tblite.h" $INCLUDE_PATHS
add_include_from_paths TBLITE_CFLAGS "tblite.mod" $INCLUDE_PATHS
add_include_from_paths TBLITE_CFLAGS "mctc_io.mod" $INCLUDE_PATHS
add_lib_from_paths TBLITE_LDFLAGS "libtblite.*" $LIB_PATHS
;;
*)
echo "==================== Linking TBLITE to user paths ===================="
pkg_install_dir="$with_tblite"
check_dir "${pkg_install_dir}/include"
;;
esac
if [ "$with_tblite" != "__DONTUSE__" ]; then
TBLITE_DFLAGS="-D__TBLITE -D__DFTD4"
TBLITE_LIBS="-ltblite -ldftd4 -ls-dftd3 -lmulticharge -lmctc-lib -ltoml-f"
cat << EOF > "${BUILDDIR}/setup_tblite"
export TBLITE_VER="${tblite_ver}"
EOF
if [ "$with_tblite" != "__SYSTEM__" ]; then
TEMP_LOC=$(find ${pkg_install_dir}/include -name "tomlf.mod")
TOMLF=${TEMP_LOC%/*}
TEMP_LOC=$(find ${pkg_install_dir}/include -name "multicharge.mod")
MCHARGE=${TEMP_LOC%/*}
TEMP_LOC=$(find ${pkg_install_dir}/include -name "mstore.mod")
MSTORE=${TEMP_LOC%/*}
TEMP_LOC=$(find ${pkg_install_dir}/include -name "mctc_io.mod")
MCTC=${TEMP_LOC%/*}
TEMP_LOC=$(find ${pkg_install_dir}/include -name "dftd3.mod")
SDFTD3=${TEMP_LOC%/*}
TEMP_LOC=$(find ${pkg_install_dir}/include -name "dftd4.mod")
DFTD4=${TEMP_LOC%/*}
TEMP_LOC=$(find ${pkg_install_dir}/include -name "tblite_xtb.mod")
TBLITE=${TEMP_LOC%/*}
TBLITE_INCLUDE_DIRS="${pkg_install_dir}/include"
# use the lib64 directory if present
TBLITE_LINK_LIBRARIES="${pkg_install_dir}/lib"
[ -d "${pkg_install_dir}/lib64" ] && TBLITE_LINK_LIBRARIES="${pkg_install_dir}/lib64"
TBLITE_CFLAGS="-I'${TOMLF}' -I'${MCTC}' -I'${SDFTD3}' -I'${DFTD4}' -I'${TBLITE}'"
TBLITE_LDFLAGS="-L'${TBLITE_LINK_LIBRARIES}' -Wl,-rpath,'${TBLITE_LINK_LIBRARIES}'"
cat << EOF >> "${BUILDDIR}/setup_tblite"
prepend_path LD_LIBRARY_PATH "${TBLITE_LINK_LIBRARIES}"
prepend_path LD_RUN_PATH "${TBLITE_LINK_LIBRARIES}"
prepend_path LIBRARY_PATH "${TBLITE_LINK_LIBRARIES}"
prepend_path CPATH "${TBLITE_INCLUDE_DIRS}"
prepend_path PKG_CONFIG_PATH "${TBLITE_LINK_LIBRARIES}/pkgconfig"
prepend_path CMAKE_PREFIX_PATH "${pkg_install_dir}"
EOF
fi
cat << EOF >> "${BUILDDIR}/setup_tblite"
export TOMLF="${TOMLF}"
export MCHARGE="${MCHARGE}"
export MSTORE="${MSTORE}"
export MCTC="${MCTC}"
export SDFTD3="${SDFTD3}"
export DFTD4="${DFTD4}"
export TBLITE="${TBLITE}"
export TBLITE_INCLUDE_DIRS="${TBLITE_INCLUDE_DIRS}"
export TBLITE_LINK_LIBRARIES="${TBLITE_LINK_LIBRARIES}"
export TBLITE_ROOT="${pkg_install_dir}"
export TBLITE_DFLAGS="${TBLITE_DFLAGS}"
export TBLITE_CFLAGS="${TBLITE_CFLAGS}"
export TBLITE_LDFLAGS="${TBLITE_LDFLAGS}"
export TBLITE_LIBS="${TBLITE_LIBS}"
export CP_DFLAGS="\${CP_DFLAGS} \${TBLITE_DFLAGS}"
export CP_CFLAGS="\${CP_CFLAGS} \${TBLITE_CFLAGS}"
export CP_LDFLAGS="\${CP_LDFLAGS} \${TBLITE_LDFLAGS}"
export CP_LIBS="\${TBLITE_LIBS} \${CP_LIBS}"
EOF
cat "${BUILDDIR}/setup_tblite" >> $SETUPFILE
fi
load "${BUILDDIR}/setup_tblite"
write_toolchain_env "${INSTALLDIR}"
cd "${ROOTDIR}"
report_timing "tblite"