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cmake_minimum_required(VERSION 3.1 FATAL_ERROR)
project(gau2grid
VERSION 1.3.1
LANGUAGES C)
set(gau2grid_AUTHORS "Daniel G. A. Smith")
set(gau2grid_DESCRIPTION "Fast computation of a gaussian and its derivative on a grid")
set(gau2grid_URL "https://github.com/dgasmith/gau2grid")
set(gau2grid_LICENSE "BSD 3-clause")
list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
############################# Options: Build How? #############################
include(psi4OptionsTools)
option_with_default(MAX_AM "The maximum gaussian angular momentum to compile" 8)
option_with_default(SPHERICAL_ORDER "The order for the spherical basis functions. Options: cca, gaussian" "gaussian")
option_with_default(CARTESIAN_ORDER "The order for the cartesian basis functions. Options: row, molden" "row")
option_with_default(MAX_AM "The maximum gaussian angular momentum to compile" 8)
option_with_default(CMAKE_BUILD_TYPE "Build type (Release or Debug)" Release)
option_with_flags(ENABLE_XHOST "Enables processor-specific optimization" ON
"-xHost" "-march=native")
option_with_default(BUILD_FPIC "Libraries will be compiled with position independent code" ON)
option_with_print(BUILD_SHARED_LIBS "Build final library as shared, not static" ON)
option_with_default(ENABLE_GENERIC "Enables mostly static linking of system libraries for shared library" OFF)
# Warnings
if((${BUILD_SHARED_LIBS}) AND NOT ${BUILD_FPIC})
message(FATAL_ERROR "BUILD_SHARED_LIBS ON and BUILD_FPIC OFF are incompatible, as shared library requires position independent code")
endif()
if(NOT ((${SPHERICAL_ORDER} STREQUAL "cca") OR (${SPHERICAL_ORDER} STREQUAL "gaussian")))
message(FATAL_ERROR "SPHERICAL_ORDER must be 'cca' or 'gaussian': ${SPHERICAL_ORDER}")
endif()
if(NOT ((${CARTESIAN_ORDER} STREQUAL "row") OR (${CARTESIAN_ORDER} STREQUAL "molden")))
message(FATAL_ERROR "CARTESIAN_ORDER must be 'row' or 'molden': ${CARTESIAN_ORDER}")
endif()
# Install
option_with_default(CMAKE_INSTALL_LIBDIR "Directory to which libraries installed" lib)
option_with_default(PYMOD_INSTALL_LIBDIR "Location within CMAKE_INSTALL_LIBDIR to which python modules are installed
Must start with: / . Used to imitate python install: /python3.6/site-packages ." /)
option_with_print(INSTALL_PYMOD "Additionally installs as independent python module in PYMOD_INSTALL_LIBDIR" OFF)
option_with_default(NATIVE_PYTHON_INSTALL "For INSTALL_PYMOD=ON, install in Python manner to PYTHON_EXECUTABLE's site-packages rather than Linux manner to prefix. Overrides CMAKE_INSTALL_PREFIX, CMAKE_INSTALL_LIBDIR, PYMOD_INSTALL_LIBDIR. Only Py module installed." OFF)
######################## Process & Validate Options ##########################
include(autocmake_safeguards)
include(custom_color_messages)
include(custom_static_library)
if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
set(CMAKE_INSTALL_PREFIX "/usr/local/gau2grid" CACHE PATH "Install path" FORCE)
endif()
message(STATUS "gau2grid install: ${CMAKE_INSTALL_PREFIX}")
# << Python >>
set(Python_ADDITIONAL_VERSIONS 3.7 3.6 3.5) # adjust with CMake minimum FindPythonInterp
find_package(PythonLibsNew 2.7 REQUIRED)
message(STATUS "${Cyan}Found Python ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR}${ColourReset}: ${PYTHON_EXECUTABLE} (found version ${PYTHON_VERSION_STRING})")
################################ Main Project ################################
add_custom_command(
OUTPUT gau2grid.h gau2grid_orbital.c gau2grid_phi.c gau2grid_deriv1.c gau2grid_deriv2.c gau2grid_spherical.c gau2grid_helper.c
COMMAND ${PYTHON_EXECUTABLE} -c "import sys; \
sys.path.append('${CMAKE_SOURCE_DIR}'); \
import gau2grid as gg; \
gg.c_gen.generate_c_gau2grid(${MAX_AM}, path='${CMAKE_CURRENT_BINARY_DIR}', cartesian_order='${CARTESIAN_ORDER}', spherical_order='${SPHERICAL_ORDER}')"
DEPENDS gau2grid/c_generator.py
gau2grid/c_generator.py
gau2grid/codegen.py
gau2grid/c_pragma.py
gau2grid/c_util_generator.py
gau2grid/c_wrapper.py
gau2grid/docs_generator.py
gau2grid/np_generator.py
gau2grid/order.py
gau2grid/python_reference.py
gau2grid/RSH.py
gau2grid/utility.py
VERBATIM)
set(sources_list ${CMAKE_CURRENT_BINARY_DIR}/gau2grid_phi.c
${CMAKE_CURRENT_BINARY_DIR}/gau2grid_orbital.c
${CMAKE_CURRENT_BINARY_DIR}/gau2grid_deriv1.c
${CMAKE_CURRENT_BINARY_DIR}/gau2grid_deriv2.c
${CMAKE_CURRENT_BINARY_DIR}/gau2grid_spherical.c
${CMAKE_CURRENT_BINARY_DIR}/gau2grid_helper.c)
add_library(gg ${sources_list})
if ("${CMAKE_C_COMPILER_ID}" STREQUAL "PGI")
set_target_properties(gg PROPERTIES COMPILE_FLAGS "-c11")
else()
set_target_properties(gg PROPERTIES COMPILE_FLAGS "-std=c11")
endif()
set_target_properties(gg PROPERTIES POSITION_INDEPENDENT_CODE ${BUILD_FPIC}
SOVERSION 1) # bump whenever interface has changes or removals
if(${BUILD_SHARED_LIBS})
target_link_libraries(gg PRIVATE ${LIBC_INTERJECT})
endif()
################################### Install ##################################
include(GNUInstallDirs)
include(CMakePackageConfigHelpers)
set(PN ${PROJECT_NAME})
target_include_directories(gg INTERFACE
$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>)
# GNUInstallDirs "DATADIR" wrong here; CMake search path wants "share".
set(CMAKECONFIG_INSTALL_DIR "share/cmake/${PN}")
configure_package_config_file(cmake/${PN}Config.cmake.in
"${CMAKE_CURRENT_BINARY_DIR}/${PN}Config.cmake"
INSTALL_DESTINATION ${CMAKECONFIG_INSTALL_DIR})
write_basic_package_version_file(${CMAKE_CURRENT_BINARY_DIR}/${PN}ConfigVersion.cmake
VERSION ${${PN}_VERSION}
COMPATIBILITY AnyNewerVersion)
# Install our files
if(NOT(${INSTALL_PYMOD} AND ${NATIVE_PYTHON_INSTALL}))
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/gau2grid.h
${CMAKE_CURRENT_BINARY_DIR}/gau2grid_pragma.h
DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/${PN})
install(TARGETS gg
EXPORT "${PN}Targets"
ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${PN}Config.cmake
${CMAKE_CURRENT_BINARY_DIR}/${PN}ConfigVersion.cmake
DESTINATION ${CMAKECONFIG_INSTALL_DIR})
install(EXPORT "${PN}Targets"
NAMESPACE "${PN}::"
DESTINATION ${CMAKECONFIG_INSTALL_DIR})
endif()
if(${INSTALL_PYMOD})
if(${NATIVE_PYTHON_INSTALL})
execute_process(COMMAND ${PYTHON_EXECUTABLE} -c
"import sys; print(sys.prefix);"
OUTPUT_VARIABLE CMAKE_INSTALL_PREFIX
OUTPUT_STRIP_TRAILING_WHITESPACE)
execute_process(COMMAND ${PYTHON_EXECUTABLE} -c
"from distutils import sysconfig as s; import os; import sys; cmake_install_prefix = sys.prefix; prefix_lib = s.get_config_var('LIBDIR'); print(prefix_lib.replace(os.path.commonpath([prefix_lib, cmake_install_prefix]), '').strip('/'));"
OUTPUT_VARIABLE CMAKE_INSTALL_LIBDIR
OUTPUT_STRIP_TRAILING_WHITESPACE)
execute_process(COMMAND ${PYTHON_EXECUTABLE} -c
"from distutils import sysconfig as s; import os; prefix_lib = s.get_config_var('LIBDIR'); spdir = s.get_python_lib(plat_specific=True); print(spdir.replace(os.path.commonpath([prefix_lib, spdir]), ''));"
OUTPUT_VARIABLE PYMOD_INSTALL_LIBDIR
OUTPUT_STRIP_TRAILING_WHITESPACE)
endif()
execute_process(COMMAND ${PYTHON_EXECUTABLE} -c
"from numpy import distutils; print(distutils.misc_util.get_shared_lib_extension(is_python_ext=False))"
OUTPUT_VARIABLE PYLIB_EXTENSION
OUTPUT_STRIP_TRAILING_WHITESPACE)
install(DIRECTORY gau2grid
DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}
USE_SOURCE_PERMISSIONS
FILES_MATCHING PATTERN "*.py")
install(FILES $<TARGET_FILE:gg>
DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/gau2grid
RENAME "gg${PYLIB_EXTENSION}")
endif()
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