CMakeLists.txt

# This file is part of xtb.
# SPDX-Identifier: LGPL-3.0-or-later
#
# xtb is free software: you can redistribute it and/or modify it under
# the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# xtb is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public License
# along with xtb.  If not, see <https://www.gnu.org/licenses/>.

cmake_minimum_required(VERSION 3.9)

# Setup the XTB Project
project(
  "xtb"
  VERSION "6.5.1"
  LANGUAGES "C" "Fortran"
)
enable_testing()

# Follow GNU conventions for installing directories
include(GNUInstallDirs)

# Include CMake specific configurations
add_subdirectory("cmake")

if(NOT TARGET "mctc-lib::mctc-lib")
  find_package("mctc-lib" REQUIRED)
endif()

# Sources: initialize program sources (prog) and library sources (srcs) empty
set(prog)
set(srcs)

add_subdirectory("src")
add_subdirectory("symmetry")

# Find dependencies
if(NOT TARGET "OpenMP::OpenMP_Fortran" AND WITH_OpenMP)
  find_package("OpenMP" REQUIRED)
endif()
find_package("LAPACK" REQUIRED)
find_package("BLAS" REQUIRED)

# Object library
if(NOT EXISTS "${PROJECT_BINARY_DIR}/include")
  make_directory("${PROJECT_BINARY_DIR}/include")
endif()
add_library(
  "${PROJECT_NAME}-object"
  OBJECT
  ${srcs}
)
set_target_properties(
  "${PROJECT_NAME}-object"
  PROPERTIES
  Fortran_MODULE_DIRECTORY "${PROJECT_BINARY_DIR}/include"
  POSITION_INDEPENDENT_CODE ON
)
target_link_libraries(
  "${PROJECT_NAME}-object"
  PUBLIC
  "mctc-lib::mctc-lib"
)
target_include_directories(
  "${PROJECT_NAME}-object"
  PUBLIC
  ${xtb-config-dir}
  ${PROJECT_BINARY_DIR}
  $<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/include>
  $<BUILD_INTERFACE:${PROJECT_BINARY_DIR}/include>
  $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/${CMAKE_INSTALL_INCLUDEDIR}>
)
target_compile_definitions(
  "${PROJECT_NAME}-object"
  PRIVATE
)

# Static Library
add_library(
  "lib-${PROJECT_NAME}-static"
  STATIC
  $<TARGET_OBJECTS:${PROJECT_NAME}-object>
)
target_link_libraries(
  "lib-${PROJECT_NAME}-static"
  PUBLIC
  ${BLAS_LIBRARIES}
  ${LAPACK_LIBRARIES}
  $<$<BOOL:${OpenMP_Fortran_FOUND}>:OpenMP::OpenMP_Fortran>
  "mctc-lib::mctc-lib"
)
set_target_properties(
  "lib-${PROJECT_NAME}-static"
  PROPERTIES
  Fortran_MODULE_DIRECTORY "${PROJECT_BINARY_DIR}/include"
  ARCHIVE_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}"
  POSITION_INDEPENDENT_CODE ON
  OUTPUT_NAME "${PROJECT_NAME}"
)
target_include_directories(
  "lib-${PROJECT_NAME}-static"
  PUBLIC
  $<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/include>
  $<BUILD_INTERFACE:${PROJECT_BINARY_DIR}/include>
  $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/${CMAKE_INSTALL_INCLUDEDIR}>
)

# Shared Library
add_library(
  "lib-${PROJECT_NAME}-shared"
  SHARED
  $<TARGET_OBJECTS:${PROJECT_NAME}-object>
)
target_link_libraries(
  "lib-${PROJECT_NAME}-shared"
  PUBLIC
  ${BLAS_LIBRARIES}
  ${LAPACK_LIBRARIES}
  $<$<BOOL:${OpenMP_Fortran_FOUND}>:OpenMP::OpenMP_Fortran>
  "mctc-lib::mctc-lib"
)
set_target_properties(
  "lib-${PROJECT_NAME}-shared"
  PROPERTIES
  Fortran_MODULE_DIRECTORY "${PROJECT_BINARY_DIR}/include"
  LIBRARY_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}"
  OUTPUT_NAME "${PROJECT_NAME}"
  VERSION "${PROJECT_VERSION}"
  SOVERSION "${PROJECT_VERSION_MAJOR}"
)
target_include_directories(
  "lib-${PROJECT_NAME}-shared"
  PUBLIC
  $<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/include>
  $<BUILD_INTERFACE:${PROJECT_BINARY_DIR}/include>
  $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/${CMAKE_INSTALL_INCLUDEDIR}>
)

# Executables
add_executable(
  "${PROJECT_NAME}-exe"
  ${prog}
)
target_link_libraries(
  "${PROJECT_NAME}-exe"
  PRIVATE
  "lib-${PROJECT_NAME}-static"
)
set_target_properties(
  ${PROJECT_NAME}-exe
  PROPERTIES
  Fortran_MODULE_DIRECTORY ${PROJECT_BINARY_DIR}/include
  RUNTIME_OUTPUT_DIRECTORY ${PROJECT_BINARY_DIR}
  OUTPUT_NAME "${PROJECT_NAME}"
)
target_include_directories(${PROJECT_NAME}-exe PRIVATE "${PROJECT_SOURCE_DIR}/include")

# Install
install(
  FILES
  "${PROJECT_SOURCE_DIR}/include/xtb.h"
  DESTINATION
  "${CMAKE_INSTALL_INCLUDEDIR}"
)
install(
  FILES
  "${PROJECT_SOURCE_DIR}/param_gfn0-xtb.txt"
  "${PROJECT_SOURCE_DIR}/param_gfn1-xtb.txt"
  "${PROJECT_SOURCE_DIR}/param_gfn1-si-xtb.txt"
  "${PROJECT_SOURCE_DIR}/param_gfn2-xtb.txt"
  "${PROJECT_SOURCE_DIR}/param_ipea-xtb.txt"
  "${PROJECT_SOURCE_DIR}/.param_gfnff.xtb"
  DESTINATION
  "${CMAKE_INSTALL_DATADIR}/${PROJECT_NAME}"
)
install(
  TARGETS
  "lib-${PROJECT_NAME}-static"
  "lib-${PROJECT_NAME}-shared"
  "${PROJECT_NAME}-exe"
  EXPORT "${PROJECT_NAME}-targets"
  LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}"
  ARCHIVE DESTINATION "${CMAKE_INSTALL_LIBDIR}"
  RUNTIME DESTINATION "${CMAKE_INSTALL_BINDIR}"
  INCLUDES DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}"
)
# CMake package files
include(CMakePackageConfigHelpers)
# -- Config version file
write_basic_package_version_file(
  "${PROJECT_BINARY_DIR}/${PROJECT_NAME}-config-version.cmake"
  VERSION "${PROJECT_VERSION}"
  COMPATIBILITY AnyNewerVersion
)
# -- Config file
configure_package_config_file(
  "${PROJECT_SOURCE_DIR}/cmake/config.cmake.in"
  "${PROJECT_BINARY_DIR}/${PROJECT_NAME}-config.cmake"
  INSTALL_DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}"
)
# -- Install config and configVersion
install(
  FILES
  "${PROJECT_BINARY_DIR}/${PROJECT_NAME}-config.cmake"
  "${PROJECT_BINARY_DIR}/${PROJECT_NAME}-config-version.cmake"
  DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}"
)
# -- Targets file
# -- This makes the project importable from the build directory
export(
  EXPORT "${PROJECT_NAME}-targets"
  FILE "${PROJECT_BINARY_DIR}/${PROJECT_NAME}-targets.cmake"
)
# -- This makes the project importable from the install directory
install(
  EXPORT "${PROJECT_NAME}-targets"
  FILE "${PROJECT_NAME}-targets.cmake"
  DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}"
)

add_subdirectory("test")