-cmake_minimum_required(VERSION 3.9.6)
+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)
-
-find_package(PythonInterp)
-
-# 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()
-
-# TODO: (Issue #3027) Handle pybind sources both for forked projects and
-# for GROMACS-project-internal testing.
-# Projects based on this subtree should bundle pybind11 sources.
-# The GROMACS project already bundles one copy of pybind sources for the gmxapi
-# Python package, and should package them with source distribution archives of
-# the paackage that should be installed with GROMACS, but the pybind sources
-# would only be available to this project with some additional management by
-# the parent project CMake configuration.
-# Also reference https://redmine.gromacs.org/issues/2896
-if(GMXAPI_EXTENSION_MASTER_PROJECT)
- # TODO: (Issue #3027) Handle locally available sources.
- set(GMXAPI_EXTENSION_USE_BUNDLED_PYBIND OFF CACHE BOOL
- "Use pybind11 headers bundled with this repository. If OFF, CMake does `find_package(pybind11)`.")
- if(GMXAPI_EXTENSION_USE_BUNDLED_PYBIND)
- add_subdirectory(external/pybind)
- else()
- 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 2.2 REQUIRED)
- endif()
- endif()
-else()
- # If configuring as part of the GROMACS project, pybind11 2.2 has already been found.
-endif()
-
+project(sample_restraint)
# 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
# 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
if(GMXAPI_EXTENSION_MASTER_PROJECT)
find_package(gmxapi
- 0.0.8 REQUIRED CONFIG
+ 0.2.1 REQUIRED CONFIG
PATHS "$ENV{GROMACS_DIR}"
)
# 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.
-
-if (PYTHONINTERP_FOUND)
+if (PYTHON_EXECUTABLE)
message(STATUS "Found Python interpreter: ${PYTHON_EXECUTABLE}")
- 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
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}")
+if(GMXAPI_EXTENSION_MASTER_PROJECT)
+ message(STATUS "Python module will be installed to GMXPLUGIN_INSTALL_PATH cache value ${GMXPLUGIN_INSTALL_PATH}")
+endif()
# TODO: (Issue #3027) Handle Googletest sources both for forked projects and
# for GROMACS-project-internal testing.
add_subdirectory(docs)
# Process CMake configuration for Python and C++ tests.
+include(CTest)
if(BUILD_TESTING)
include(GoogleTest)
add_subdirectory(tests)
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff