Set module version with setuptools-scm

.github/workflows/ci.yml

@@ -24,6 +24,7 @@ jobs:
         uses: docker/build-push-action@v2
         with:
           context: .
+
   trunk:
     runs-on: ubuntu-latest
     steps:

Dockerfile

@@ -1,6 +1,9 @@
 FROM ssages/pysages-hoomd:latest
-WORKDIR /openmm-dlex/.docker_build
+WORKDIR /openmm-dlext
 
-COPY . ../
-RUN cmake .. && make install
-RUN python -c "import openmm_dlext"
+# Build the plugin
+COPY . .
+RUN cmake -S . -B build && cmake --build build --target install && rm -rf build
+
+# Test it can be loaded
+RUN python -c "import openmm.dlext"

cmake/Modules/OpenMMTools.cmake

@@ -76,3 +76,26 @@ print(os.path.normpath(os.path.join(openmm.__file__, os.pardir, os.pardir)), end
     )
     set(OpenMMDLExt_Python_PATH "${OpenMM_Python_PATH}" PARENT_SCOPE)
 endfunction()
+
+# This requires setuptools-scm to be installed as we will use it to setup the module version
+function(set_version target)
+    find_package(Python QUIET COMPONENTS Interpreter)
+    set(GET_VERSION_SCRIPT "
+from setuptools_scm import get_version
+print(get_version(), end='')"
+    )
+    execute_process(
+        COMMAND ${Python_EXECUTABLE} -c ${GET_VERSION_SCRIPT}
+        WORKING_DIRECTORY ${${PROJECT_NAME}_SOURCE_DIR}
+        ERROR_VARIABLE error
+        OUTPUT_VARIABLE GIT_VERSION
+        RESULT_VARIABLE exit_code
+    )
+    if(NOT exit_code EQUAL 0)
+        message(FATAL_ERROR
+            "The build process depends on setuptools-scm, make sure it is installed. "
+            "Got the following error:\n${error}"
+        )
+    endif()
+    target_compile_definitions(${target} PUBLIC PYPROJECT_VERSION=${GIT_VERSION})
+endfunction()

wrappers/python/CMakeLists.txt

@@ -51,6 +51,7 @@ set(pybind11_MODULE_NAME "_api")
 
 pybind11_add_module(${pybind11_MODULE_NAME}_fallback MODULE "")
 
+set_version(${pybind11_MODULE_NAME}_fallback)
 target_sources(${pybind11_MODULE_NAME}_fallback PRIVATE PyDLExt.cpp)
 target_compile_features(${pybind11_MODULE_NAME}_fallback PRIVATE cxx_std_11)
 target_link_libraries(${pybind11_MODULE_NAME}_fallback PRIVATE ${PROJECT_NAME})
@@ -63,6 +64,7 @@ install(TARGETS ${pybind11_MODULE_NAME}_fallback
 if(BUILD_CUDA_LIB)
     pybind11_add_module(${pybind11_MODULE_NAME} MODULE "")
 
+    set_version(${pybind11_MODULE_NAME})
     target_sources(${pybind11_MODULE_NAME} PRIVATE PyDLExt.cpp)
     target_compile_features(${pybind11_MODULE_NAME} PRIVATE cxx_std_11)
     target_link_libraries(${pybind11_MODULE_NAME} PRIVATE ${PROJECT_NAME}CUDA)

wrappers/python/PyDLExt.cpp

@@ -97,6 +97,7 @@ PYBIND11_MODULE(_api, m)
     // instead of `openmm.dlext._api.x`.
     py::str module_name = m.attr("__name__");
     m.attr("__name__") = "openmm.dlext";
+    m.attr("__version__") = Py_STRINGIFY(PYPROJECT_VERSION);
 
     // Enums
     py::enum_<DLDeviceType>(m, "DeviceType").value("CPU", kDLCPU).value("GPU", kDLCUDA);