ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge pull request #4394 from rbberger/find-package-pace

Browse Source 
ml-pace: allow linking to existing pace library
This commit is contained in:
Axel Kohlmeyer
2025-01-09 19:41:19 -05:00
committed by GitHub
parent 4330801a2f 668435380b
commit 38c3477d2f
2 changed files with 57 additions and 45 deletions
Download Patch File Download Diff File Expand all files Collapse all files

98
cmake/Modules/Packages/ML-PACE.cmake
View File

@ -1,50 +1,62 @@
# PACE library support for ML-PACE package # PACE library support for ML-PACE package
find_package(pace QUIET)
# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW if(pace_FOUND)
if(POLICY CMP0135) find_package(pace)
cmake_policy(SET CMP0135 OLD) target_link_libraries(lammps PRIVATE pace::pace)
endif()
set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
set(PACELIB_MD5 "b45de9a633f42ed65422567e3ce56f9f" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
mark_as_advanced(PACELIB_URL)
mark_as_advanced(PACELIB_MD5)
GetFallbackURL(PACELIB_URL PACELIB_FALLBACK)
# LOCAL_ML-PACE points to top-level dir with local lammps-user-pace repo,
# to make it easier to check local build without going through the public github releases
if(LOCAL_ML-PACE)
set(lib-pace "${LOCAL_ML-PACE}")
else() else()
# download library sources to build folder # set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
if(EXISTS ${CMAKE_BINARY_DIR}/libpace.tar.gz) if(POLICY CMP0135)
file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5) cmake_policy(SET CMP0135 OLD)
endif()
if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")
message(STATUS "Downloading ${PACELIB_URL}")
file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz STATUS DL_STATUS SHOW_PROGRESS)
file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}"))
message(WARNING "Download from primary URL ${PACELIB_URL} failed\nTrying fallback URL ${PACELIB_FALLBACK}")
file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5} SHOW_PROGRESS)
endif() endif()
else()
message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz") set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix2.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
endif() set(PACELIB_MD5 "a53bd87cfee8b07d9f44bc17aad69c3f" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
mark_as_advanced(PACELIB_URL)
mark_as_advanced(PACELIB_MD5)
GetFallbackURL(PACELIB_URL PACELIB_FALLBACK)
# LOCAL_ML-PACE points to top-level dir with local lammps-user-pace repo,
# to make it easier to check local build without going through the public github releases
if(LOCAL_ML-PACE)
set(lib-pace "${LOCAL_ML-PACE}")
else()
# download library sources to build folder
if(EXISTS ${CMAKE_BINARY_DIR}/libpace.tar.gz)
file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
endif()
if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")
message(STATUS "Downloading ${PACELIB_URL}")
file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz STATUS DL_STATUS SHOW_PROGRESS)
file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5)
if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}"))
message(WARNING "Download from primary URL ${PACELIB_URL} failed\nTrying fallback URL ${PACELIB_FALLBACK}")
file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5} SHOW_PROGRESS)
endif()
else()
message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz")
endif()
# uncompress downloaded sources # uncompress downloaded sources
execute_process( execute_process(
COMMAND ${CMAKE_COMMAND} -E remove_directory lammps-user-pace* COMMAND ${CMAKE_COMMAND} -E remove_directory lammps-user-pace*
COMMAND ${CMAKE_COMMAND} -E tar xzf libpace.tar.gz COMMAND ${CMAKE_COMMAND} -E tar xzf libpace.tar.gz
WORKING_DIRECTORY ${CMAKE_BINARY_DIR} WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
) )
get_newest_file(${CMAKE_BINARY_DIR}/lammps-user-pace-* lib-pace) get_newest_file(${CMAKE_BINARY_DIR}/lammps-user-pace-* lib-pace)
endif() endif()
add_subdirectory(${lib-pace} build-pace) # some preinstalled yaml-cpp versions don't provide a namespaced target
set_target_properties(pace PROPERTIES CXX_EXTENSIONS ON OUTPUT_NAME lammps_pace${LAMMPS_MACHINE}) find_package(yaml-cpp QUIET)
if(TARGET yaml-cpp AND NOT TARGET yaml-cpp::yaml-cpp)
if(CMAKE_PROJECT_NAME STREQUAL "lammps") add_library(yaml-cpp::yaml-cpp ALIAS yaml-cpp)
target_link_libraries(lammps PRIVATE pace) endif()
add_subdirectory(${lib-pace} build-pace)
set_target_properties(pace PROPERTIES CXX_EXTENSIONS ON OUTPUT_NAME lammps_pace${LAMMPS_MACHINE})
if(CMAKE_PROJECT_NAME STREQUAL "lammps")
target_link_libraries(lammps PRIVATE pace)
endif()
endif() endif()

4
lib/pace/Install.py
View File

@ -18,11 +18,11 @@ from install_helpers import fullpath, geturl, checkmd5sum, getfallback
# settings # settings
thisdir = fullpath('.') thisdir = fullpath('.')
version ='v.2023.11.25.fix' version ='v.2023.11.25.fix2'
# known checksums for different PACE versions. used to validate the download. # known checksums for different PACE versions. used to validate the download.
checksums = { \ checksums = { \
'v.2023.11.25.fix': 'b45de9a633f42ed65422567e3ce56f9f' 'v.2023.11.25.fix2': 'a53bd87cfee8b07d9f44bc17aad69c3f'
} }
parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script")