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33 # the research papers on the package. Check out http://www.gromacs.org.
35 # This CMakeLists.txt allows source distributions of the gmxapi Python package
36 # to rely on scikit-build for support of various Python packaging systems. The
37 # simplest use case is to allow the `setup.py` file to invoke skbuild to
38 # configure and run CMake. CMake could be invoked directly by the user or a
39 # parent package, but the Python distribution would not be packaged automatically.
40 # Reference https://gitlab.com/gromacs/gromacs/-/issues/2896 for additional discussion.
41 cmake_minimum_required(VERSION 3.13.0)
43 # This needs to be set before project() in order to pick up toolchain files
44 #list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/../../cmake)
46 # OS X deployment target should be >=10.14 for modern C++ compatibility.
47 # Reference https://scikit-build.readthedocs.io/en/latest/generators.html#macosx
48 # and https://github.com/MacPython/wiki/wiki/Spinning-wheels
49 set(CMAKE_OSX_DEPLOYMENT_TARGET 10.14 CACHE STRING
50 "OS X deployment target below 10.14 does not use modern standard library")
51 set(CMAKE_OSX_ARCHITECTURES x86_64 CACHE STRING
52 "OS X should build Python package for 64-bit architecture"
55 project(gmxapi VERSION 0.1.0)
57 # Check if Python package is being built directly or via add_subdirectory
58 set(GMXAPI_MASTER_PROJECT OFF)
59 if (CMAKE_CURRENT_SOURCE_DIR STREQUAL CMAKE_SOURCE_DIR)
60 set(GMXAPI_MASTER_PROJECT ON)
63 set(CMAKE_CXX_STANDARD 17)
64 set(CMAKE_CXX_STANDARD_REQUIRED ON)
66 # Only interpret if() arguments as variables or keywords when unquoted.
67 cmake_policy(SET CMP0054 NEW)
68 # honor the language standard settings for try_compile()
69 cmake_policy(SET CMP0067 NEW)
70 if(POLICY CMP0074) #3.12
71 # Allow gmxapi_ROOT hint.
72 cmake_policy(SET CMP0074 NEW)
75 if(GMXAPI_MASTER_PROJECT)
76 find_package(gmxapi 0.0.8 REQUIRED
77 HINTS "$ENV{GROMACS_DIR}"
82 # GROMACS master branch and development branches may have divergent
83 # pre-release APIs. This check allows us to distinguish them and behave
84 # differently if needed. github.com/kassonlab/gromacs-gmxapi devel branch
85 # sets gmxapi_EXPERIMENTAL=TRUE. Upstream GROMACS master branch does not.
86 # Ref: https://github.com/kassonlab/gmxapi/issues/166
87 if(gmxapi_EXPERIMENTAL)
88 set(_suffix " (unofficial)")
90 message(STATUS "Found gmxapi version ${gmxapi_VERSION}${_suffix}")
93 # The Gromacs::gmxapi target could be imported from an existing installation or
94 # provided as an alias target within the GROMACS build tree.
95 if (NOT TARGET Gromacs::gmxapi)
96 message(FATAL_ERROR "Cannot build Python package without GROMACS gmxapi support.")
99 # TODO: Provide user hints for mpi4py installation.
100 # Note that neither the Python package nor the Gromacs::gmxapi CMake target are
101 # built with MPI in any case, but they _should_ be built with a C++ compiler
102 # that is compatible with the available MPI compiler wrappers, and technically
103 # _that_ is what we want to help the user identify when installing mpi4py, even
104 # if libgromacs is not built with MPI support either.
105 # For convenience, it is fine if libgmxapi and _gmxapi are built with the mpi
108 option(GMXAPI_USE_BUNDLED_PYBIND
109 "Use pybind11 headers bundled with this repository. If OFF, CMake does `find_package(pybind11)`."
111 if(GMXAPI_USE_BUNDLED_PYBIND)
112 add_subdirectory(external/pybind)
114 # Reference https://gitlab.com/gromacs/gromacs/-/issues/2896
115 find_package(pybind11 2.2 REQUIRED)
118 set(GMXAPI_PYTHON_EXTENSION_SOURCES
120 gmxapi/export_context.cpp
121 gmxapi/export_exceptions.cpp
122 gmxapi/export_system.cpp
123 gmxapi/export_tprfile.cpp
128 pybind11_add_module(_gmxapi
129 ${GMXAPI_PYTHON_EXTENSION_SOURCES}
132 target_include_directories(_gmxapi PRIVATE
133 ${CMAKE_CURRENT_SOURCE_DIR}/gmxapi
134 ${CMAKE_CURRENT_BINARY_DIR}/gmxapi
137 # RPATH management: make sure build artifacts can find GROMACS library.
138 set_target_properties(_gmxapi PROPERTIES SKIP_BUILD_RPATH FALSE)
140 # Python sources (*.py) will be packaged by scikit-build and setuptools.
141 # Note that library targets are built in CMAKE_LIBRARY_OUTPUT_DIRECTORY if not otherwise specified.
142 # This may be an unexpected location, whether inherited from the GROMACS build tree
143 # or the SKBUILD framework. Note, also, that when scikit-build is invoked with setup.py,
144 # the CMake build takes place in a subdirectory of ./_skbuild/.
145 set(GMXAPI_PYTHON_STAGING_DIR ${CMAKE_CURRENT_BINARY_DIR}/gmxapi_staging)
146 set_target_properties(_gmxapi PROPERTIES
147 LIBRARY_OUTPUT_DIRECTORY ${GMXAPI_PYTHON_STAGING_DIR}/gmxapi)
149 if(GMXAPI_MASTER_PROJECT)
150 find_package(GROMACS 2021 REQUIRED
151 HINTS "$ENV{GROMACS_DIR}"
155 # Get details of GROMACS installation needed by the Python package at run time.
157 # Get the MPI capability.
158 get_target_property(_gmx_mpi Gromacs::gmxapi MPI)
159 if (${_gmx_mpi} STREQUAL "library")
160 set(_gmx_mpi_type "\"library\"")
161 elseif(${_gmx_mpi} STREQUAL "tmpi")
162 set(_gmx_mpi_type "\"tmpi\"")
163 elseif(${_gmx_mpi} STREQUAL "none")
164 set(_gmx_mpi_type "null")
166 message(FATAL_ERROR "Unrecognized gmxapi MPI value: ${_gmx_mpi}")
169 # Get the path of the command line entry point and binary install directory.
170 if (NOT TARGET Gromacs::gmx)
171 message(FATAL_ERROR "GROMACS command line tool not found.")
173 get_target_property(_gmx_executable_imported Gromacs::gmx IMPORTED)
174 if (_gmx_executable_imported)
175 get_target_property(_gmx_executable Gromacs::gmx LOCATION)
176 get_filename_component(_gmx_bindir ${_gmx_executable} DIRECTORY)
177 message(STATUS "Imported ${_gmx_bindir} executable.")
178 unset(_gmx_executable_imported)
180 get_target_property(_gmx_bindir Gromacs::gmx RUNTIME_OUTPUT_DIRECTORY)
181 get_target_property(_gmx_executable Gromacs::gmx OUTPUT_NAME)
182 set(_gmx_executable "${_gmx_bindir}/${_gmx_executable}")
183 message(STATUS "Using ${_gmx_executable} from build tree.")
185 if (NOT _gmx_bindir OR NOT _gmx_executable)
186 message(FATAL_ERROR "Could not get path for gmx wrapper binary.")
188 configure_file(gmxapi/gmxconfig.json.in ${GMXAPI_PYTHON_STAGING_DIR}/gmxapi/gmxconfig.json)
189 unset(_gmx_executable)
193 # scikit-build sets SKBUILD when running Python packaging tools through setup.py
196 # The Python module is being built for a GROMACS installation.
197 set_target_properties(_gmxapi PROPERTIES BUILD_WITH_INSTALL_RPATH TRUE)
198 set_target_properties(_gmxapi PROPERTIES INSTALL_RPATH_USE_LINK_PATH TRUE)
199 target_link_libraries(_gmxapi PRIVATE Gromacs::gmxapi)
200 # By default, scikit-build expects the library to be installed into a directory
201 # named for the Python package as in setup.py.
202 install(TARGETS _gmxapi LIBRARY DESTINATION gmxapi)
203 install(FILES ${GMXAPI_PYTHON_STAGING_DIR}/gmxapi/gmxconfig.json DESTINATION gmxapi)
205 # The Python module is being built against GROMACS in its build tree.
206 # Note: we do not have plans to install the staged package when SKBUILD != TRUE
207 set_target_properties(_gmxapi PROPERTIES BUILD_WITH_INSTALL_RPATH FALSE)
208 target_link_libraries(_gmxapi PRIVATE Gromacs::gmxapi)
210 # TODO: Determine packaging and installation cases and implementation.
211 # Reference https://gitlab.com/gromacs/gromacs/-/issues/2896 for additional discussion.
212 # Currently, CMake should be run by scikit-build through setup.py for proper Python packaging.
213 # We don't want to install by default in the outer scope of the GROMACS
214 # CMake procedure because we could end up trying to install to a system directory
215 # the user did not intend, or a user might install a Python-installation-specific
216 # package into an overly generic GROMACS path.
218 # Instead, we should probably build a source package and alert the user of its location.
219 # We can use CMake to call the Python packaging tools to create an 'sdist'
220 # source distribution archive to be installed in the GROMACS installation
221 # destination. We can use the build directory as the working directory for
222 # easier clean-up, as well.
223 # TODO: (ref Issue #2896) Build and install 'sdist' with GROMACS.
225 # However, we can still produce an importable package for documentation builds and
226 # basic testing in ${CMAKE_CURRENT_BINARY_DIR}/gmxapi_staging
227 file(GLOB_RECURSE _py_sources
229 ${CMAKE_CURRENT_SOURCE_DIR}/gmxapi/*.py)
230 foreach(_package_file IN LISTS _py_sources)
231 get_filename_component(_absolute_dir ${_package_file} DIRECTORY)
232 file(RELATIVE_PATH _relative_dir ${CMAKE_CURRENT_SOURCE_DIR} ${_absolute_dir})
233 file(COPY ${_package_file} DESTINATION ${GMXAPI_PYTHON_STAGING_DIR}/${_relative_dir})
235 file(COPY setup.py CMakeLists.txt DESTINATION ${GMXAPI_PYTHON_STAGING_DIR})
236 # Set CMake variable pybind11_DIR to ${CMAKE_CURRENT_SOURCE_DIR}/external/pybind/tools
237 # if re-invoking CMake (including via Python setuptools) for the files in gmxapi_staging.
239 # Unit test and build docs using PYTHONPATH=$CMAKE_CURRENT_BINARY_DIR/gmxapi_staging
240 set_target_properties(_gmxapi PROPERTIES staging_dir ${GMXAPI_PYTHON_STAGING_DIR})
241 # Note: Integration testing for multiple Python versions and/or CMake-driven
242 # sdist preparation could be performed with CMake custom_commands and custom_targets.
245 # When building as part of GROMACS umbrella project, add a testing target
246 # to the `check` target. Normal usage is to first install the Python package,
247 # then run `pytest` on the `tests` directory. Refer to gmxapi package documentation.
248 if(NOT GMXAPI_MASTER_PROJECT)
249 add_subdirectory(test)