-cmake_minimum_required(VERSION 3.4.3)
+cmake_minimum_required(VERSION 3.16.3)
# If you are using this repository as a template, you should probably change the
# project name and adopt your own versioning scheme.
-project(sample_restraint VERSION 0.0.7)
+project(sample_restraint)
-# This project requires a GROMACS supporting gmxapi 0.0.7 or higher. It should
+# This project requires a GROMACS supporting gmxapi 0.0.8 or higher. It should
# be sufficient to source the GMXRC, but you can also set the GROMACS_DIR or
# gmxapi_DIR environment variable to help CMake find the GROMACS installation.
# versions of GROMACS. If building from the command line, you can specify a Python executable with the PYTHON_EXECUTABLE
# variable. For instance, to make sure you are building for your default Python, cmake -DPYTHON_EXECUTABLE=`which python`.
-set(CMAKE_CXX_STANDARD 14)
+set(CMAKE_CXX_STANDARD 17)
set(CMAKE_CXX_VISIBILITY_PRESET hidden)
# CMake modules are in a subdirectory to keep this file cleaner
list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
+# Check if Python package is being built directly or via add_subdirectory.
+# I.e. is this being built as a standalone project or as part of the GROMACS
+# build tree (for testing)?
+set(GMXAPI_EXTENSION_MASTER_PROJECT OFF)
+if (CMAKE_CURRENT_SOURCE_DIR STREQUAL CMAKE_SOURCE_DIR)
+ set(GMXAPI_EXTENSION_MASTER_PROJECT ON)
+endif()
+
+option(GMXAPI_EXTENSION_DOWNLOAD_PYBIND ON)
+if(GMXAPI_EXTENSION_DOWNLOAD_PYBIND)
+ configure_file(CMakeLists.pybind.in pybind-download/CMakeLists.txt)
+ execute_process(COMMAND ${CMAKE_COMMAND} -G "${CMAKE_GENERATOR}" .
+ RESULT_VARIABLE result
+ WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/pybind-download)
+ if(result)
+ message(FATAL_ERROR "CMake step for pybind download failed: ${result}")
+ endif()
+ execute_process(COMMAND ${CMAKE_COMMAND} --build .
+ RESULT_VARIABLE result
+ WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/pybind-download)
+ if(result)
+ message(FATAL_ERROR "Build step for pybind failed: ${result}")
+ endif()
+ add_subdirectory(${CMAKE_CURRENT_BINARY_DIR}/pybind-src)
+else()
+ find_package(pybind11 2.6 REQUIRED)
+endif()
# Assuming GROMACS is in our path or that we have set either the gmxapi_DIR or GROMACS_DIR environment variables,
# this will find the CMake configuration for the GROMACS libraries we need and define the CMake library objects
# Gromacs::gmxapi
-find_package(gmxapi
- 0.0.7 REQUIRED CONFIG
- PATHS "$ENV{GROMACS_DIR}"
- )
+if(GMXAPI_EXTENSION_MASTER_PROJECT)
+ find_package(gmxapi
+ 0.2.1 REQUIRED CONFIG
+ PATHS "$ENV{GROMACS_DIR}"
+ )
-if(gmxapi_FOUND)
- message("gmxapi found")
-endif()
-message("Found gmxapi version ${gmxapi_VERSION_MAJOR}.${gmxapi_VERSION_MINOR}.${gmxapi_VERSION_PATCH}")
-
-
-######################################################
-# The following is boiler-plate recommended by GROMACS
-######################################################
-# In principle, this could be deduced from GROMACS_IS_DOUBLE returned by
-# find_package(GROMACS) based on the suffix alone, but it is clearer that the
-# user explicitly sets what they want to get, and then need to provide a suffix
-# to match.
-option(GMX_DOUBLE "Use double precision" OFF)
-set(GMX_SUFFIX "" CACHE STRING "Suffix for the GROMACS installation to use (empty for default)")
-
-# This does not allow for a non-suffixed double-precision libgromacs, but
-# that should be rare enough for demonstration purposes.
-if (GMX_DOUBLE AND NOT GMX_SUFFIX)
- set(GROMACS_SUFFIX "_d")
-else()
- set(GROMACS_SUFFIX ${GMX_SUFFIX})
+ message(STATUS "Found gmxapi version ${gmxapi_VERSION_MAJOR}.${gmxapi_VERSION_MINOR}.${gmxapi_VERSION_PATCH}")
endif()
-find_package(GROMACS REQUIRED)
-gromacs_check_double(GMX_DOUBLE)
-gromacs_check_compiler(CXX)
-include_directories(${GROMACS_INCLUDE_DIRS})
-add_definitions(${GROMACS_DEFINITIONS})
-
-# Use static linking on MSVC
-if (CMAKE_GENERATOR MATCHES "Visual Studio")
- string(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
- set(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
- string(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
- set(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
+if(GMXAPI_EXTENSION_MASTER_PROJECT)
+ ######################################################
+ # The following is boiler-plate recommended by GROMACS
+ ######################################################
+ # In principle, this could be deduced from GROMACS_IS_DOUBLE returned by
+ # find_package(GROMACS) based on the suffix alone, but it is clearer that the
+ # user explicitly sets what they want to get, and then need to provide a suffix
+ # to match.
+ option(GMX_DOUBLE "Use double precision" OFF)
+ set(GMX_SUFFIX "" CACHE STRING "Suffix for the GROMACS installation to use (empty for default)")
+
+ # This does not allow for a non-suffixed double-precision libgromacs, but
+ # that should be rare enough for demonstration purposes.
+ if (GMX_DOUBLE AND NOT GMX_SUFFIX)
+ set(GROMACS_SUFFIX "_d")
+ else()
+ set(GROMACS_SUFFIX ${GMX_SUFFIX})
+ endif()
+
+ find_package(GROMACS REQUIRED)
+ gromacs_check_double(GMX_DOUBLE)
+ gromacs_check_compiler(CXX)
+ include_directories(${GROMACS_INCLUDE_DIRS})
+ add_definitions(${GROMACS_DEFINITIONS})
+
+ # Use static linking on MSVC
+ if (CMAKE_GENERATOR MATCHES "Visual Studio")
+ string(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
+ set(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
+ string(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
+ set(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
+ endif()
+
+ # Activate the CTest module for this directory.
+ include(CTest)
endif()
+
########################################################
# Stuff for our plugin:
# environments are in use at all, we recommend you do _not_ perform a "user" install in or out of a virtual env. If you do
# not use any Python virtual environments, we recommend you _do_ perform "user" installs exclusively. Overall, we
# we recommend you use Python virtual environments and activate one before performing a regular (non-"user") install.
-
-unset(PYTHONINTERP_FOUND)
-unset(PYTHONLIBS_FOUND)
-find_package(PythonInterp)
-if (PYTHONINTERP_FOUND)
+if (PYTHON_EXECUTABLE)
message(STATUS "Found Python interpreter: ${PYTHON_EXECUTABLE}")
- add_subdirectory(src/external/pybind11)
- if (PYTHON_LIBRARIES)
+ if (PYTHON_LIBRARIES OR PythonLibs_FOUND OR pybind11_FOUND)
if (GMXPLUGIN_USER_INSTALL)
execute_process(COMMAND ${PYTHON_EXECUTABLE} "-m" "site" "--user-site"
OUTPUT_VARIABLE GMXPLUGIN_DEFAULT_SITE_PACKAGES
"Set PYTHON_EXECUTABLE to the Python interpreter that was installed with a working Python.h header file.")
endif()
else()
- message(FATAL "Could not find Python interpreter. Set CMake flag -DPYTHON_EXECUTABLE=/path/to/python to hint.")
+ message(FATAL_ERROR "Could not find Python interpreter. Set CMake flag -DPYTHON_EXECUTABLE=/path/to/python to hint.")
endif()
# At some point this may be part of a CMake package with several components for which a single CMAKE_INSTALL_PREFIX does
GMXPLUGIN_USER_INSTALL on or off to specify the installation's site-packages directory or the 'user' site-packages \
directory.")
-message(STATUS "Python module will be installed to GMXPLUGIN_INSTALL_PATH cache value ${GMXPLUGIN_INSTALL_PATH}")
-
-
-# Set up testing options.
-include(CTest)
+if(GMXAPI_EXTENSION_MASTER_PROJECT)
+ message(STATUS "Python module will be installed to GMXPLUGIN_INSTALL_PATH cache value ${GMXPLUGIN_INSTALL_PATH}")
+endif()
-# Either use the git subtree in tests/googletest or download a fresh copy of
-# googletest master branch.
-option(DOWNLOAD_GOOGLETEST OFF "Download the latest master branch of googletest.")
+# TODO: (Issue #3027) Handle Googletest sources both for forked projects and
+# for GROMACS-project-internal testing.
+# Projects based on this subtree should bundle googletest sources.
+# The GROMACS project already bundles googletest sources for internal use, but
+# they will only be available to this project with some additional management by
+# the parent project CMake configuration.
+option(DOWNLOAD_GOOGLETEST "Download the latest master branch of googletest." OFF)
mark_as_advanced(DOWNLOAD_GOOGLETEST)
# Prevent overriding the parent project's compiler/linker
# Set up documentation build targets (work in progress).
add_subdirectory(docs)
-
# Process CMake configuration for Python and C++ tests.
+include(CTest)
if(BUILD_TESTING)
+ include(GoogleTest)
add_subdirectory(tests)
endif()
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff