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Toolchain: lammps-pace (ACE) 2023.11.25.fix2 -> 2025.12.4.p1 (#5320)

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SY Wang 2026-05-31 20:37:26 +08:00 • committed by GitHub
parent 2d9c73baf3
commit db060cbc84
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4 changed files with 21 additions and 76 deletions
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6
CMakeLists.txt
View file

@ -875,10 +875,10 @@ if(CP2K_USE_PEXSI)
endif()
if(CP2K_USE_ACE)
find_package(ACE REQUIRED)
get_target_property(CP2K_ACE_INCLUDE_DIRS cp2k::ACE
find_package(pace REQUIRED CONFIG)
get_target_property(CP2K_ACE_INCLUDE_DIRS pace::pace
INTERFACE_INCLUDE_DIRECTORIES)
get_target_property(CP2K_ACE_LINK_LIBRARIES cp2k::ACE
get_target_property(CP2K_ACE_LINK_LIBRARIES pace::pace
INTERFACE_LINK_LIBRARIES)
endif()

40
cmake/modules/FindACE.cmake
View file

@ -1,40 +0,0 @@
#!-------------------------------------------------------------------------------------------------!
#! CP2K: A general program to perform molecular dynamics simulations !
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
#! !
#! SPDX-License-Identifier: GPL-2.0-or-later !
#!-------------------------------------------------------------------------------------------------!
include(FindPackageHandleStandardArgs)
include(cp2k_utils)
cp2k_set_default_paths(ACE "ace")
cp2k_include_dirs(
ACE "ace/ace_couplings.h;ace-evaluator/ace_types.h;yaml-cpp/yaml.h")
cp2k_find_libraries(ACE "pace")
cp2k_find_libraries(ACE_YAML "yaml-cpp-pace")
if(NOT CP2K_ACE_YAML_FOUND)
cp2k_find_libraries(ACE_YAML "yaml-cpp")
endif()
cp2k_find_libraries(ACE_CNPY "cnpy")
find_package_handle_standard_args(
ACE DEFAULT_MSG CP2K_ACE_LINK_LIBRARIES CP2K_ACE_CNPY_LINK_LIBRARIES
CP2K_ACE_INCLUDE_DIRS CP2K_ACE_YAML_LINK_LIBRARIES)
if(CP2K_ACE_FOUND)
if(NOT TARGET cp2k::ACE)
add_library(cp2k::ACE INTERFACE IMPORTED)
endif()
set_target_properties(
cp2k::ACE
PROPERTIES
INTERFACE_INCLUDE_DIRECTORIES "${CP2K_ACE_INCLUDE_DIRS}"
INTERFACE_LINK_LIBRARIES
"${CP2K_ACE_LINK_LIBRARIES};${CP2K_ACE_YAML_LINK_LIBRARIES};${CP2K_ACE_CNPY_LINK_LIBRARIES}"
)
endif()
mark_as_advanced(CP2K_ACE_FOUND CP2K_ACE_INCLUDE_DIRS CP2K_ACE_LINK_LIBRARIES
CP2K_ACE_YAML_LINK_LIBRARIES CP2K_ACE_CNPY_LINK_LIBRARIES)

2
src/CMakeLists.txt
View file

@ -1750,7 +1750,7 @@ target_link_libraries(
$<$<BOOL:${CP2K_USE_DEEPMD}>:DeePMD::deepmd
DeePMD::deepmd_c>
$<$<BOOL:${CP2K_USE_PEXSI}>:PEXSI::PEXSI>
$<$<BOOL:${CP2K_USE_ACE}>:cp2k::ACE>
$<$<BOOL:${CP2K_USE_ACE}>:pace::pace>
$<$<BOOL:${CP2K_USE_TBLITE}>:cp2k::tblite>
$<$<BOOL:${CP2K_USE_SIRIUS}>:sirius::sirius>
$<$<BOOL:${CP2K_USE_VORI}>:cp2k::VORI::vori>

49
tools/toolchain/scripts/stage6/install_ace.sh
View file

@ -6,10 +6,10 @@
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
ace_ver="2023.11.25.fix2"
ace_ver="2025.12.4.p1"
ace_dir="lammps-user-pace-v.${ace_ver}"
ace_pkg="ace-${ace_ver}.tar.gz"
ace_sha256="e0885351a8a730f5576dace2374fa470523a4526383c6a64af571e1344a40686"
ace_sha256="21e9d7ad2094eef0f19958d154866fc725fc6ccfa82ec3681ef2b006545ced96"
# shellcheck source=/dev/null
source "${SCRIPT_DIR}"/common_vars.sh
@ -51,30 +51,14 @@ case "$with_ace" in
fi
rm -rf build
mkdir -p build
mkdir -p build && cd build
# fix: without DCMAKE_DISABLE_FIND_PACKAGE_yaml-cpp the cp line below will crash in all those cases where yaml is system installed.
cmake -S . -B build \
-DCMAKE_CXX_STANDARD=17 \
cmake .. \
-DCMAKE_INSTALL_PREFIX=${pkg_install_dir} \
-DCMAKE_INSTALL_LIBDIR=lib \
-DCMAKE_DISABLE_FIND_PACKAGE_yaml-cpp=TRUE \
> build/cmake.log 2>&1 || tail_excerpt build/cmake.log
# build (uses the generator CMake picked: make/ninja)
cmake --build build -j ${NPROCS:-16} \
> build/make.log 2>&1 || tail_excerpt build/make.log
cd build
# no make install.
[ -d ${pkg_install_dir} ] && rm -rf ${pkg_install_dir}
mkdir -p ${pkg_install_dir}/lib
cp -a libpace.a libcnpy.a build-yaml-cpp/libyaml-cpp-pace.a \
${pkg_install_dir}/lib
cp -a ../yaml-cpp/include ${pkg_install_dir}
mkdir ${pkg_install_dir}/include/ace
cp -a ../ML-PACE/ace/*.h ${pkg_install_dir}/include/ace
mkdir ${pkg_install_dir}/include/ace-evaluator
cp -a ../ML-PACE/ace-evaluator/*.h ${pkg_install_dir}/include/ace-evaluator
#
> cmake.log 2>&1 || tail_excerpt cmake.log
make install -j $(get_nprocs) > make.log 2>&1 || tail_excerpt make.log
write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage6/$(basename ${SCRIPT_NAME})"
fi
ACE_CFLAGS="-I'${pkg_install_dir}/include'"
@ -82,14 +66,15 @@ case "$with_ace" in
ACE_DFLAGS="-D__ACE ${ACE_CFLAGS}"
ACE_LDFLAGS="-L'${pkg_install_dir}/lib'"
;;
# not supported
# __SYSTEM__)
# echo "==================== Finding Ace from system paths ===================="
# check_lib -lace "ACE"
# add_lib_from_paths ACE_LDFLAGS "libpace*" $LIB_PATHS
# add_include_from_paths ACE_CFLAGS "ace" $INCLUDE_PATHS
# ACE_DFLAGS="-D__ACE"
# ;;
__SYSTEM__)
echo "==================== Finding Ace from system paths ===================="
# check_lib -lace "ACE"
# add_lib_from_paths ACE_LDFLAGS "libpace*" $LIB_PATHS
# add_include_from_paths ACE_CFLAGS "ace" $INCLUDE_PATHS
# ACE_DFLAGS="-D__ACE"
report_error "The system detection of Ace is not supported; please use \"--with-ace=install\"."
exit 1
;;
__DONTUSE__) ;;
*)
echo "==================== Linking ACE to user paths ===================="