Changes for PyPI packaging (#4662)

wrappers/python/CMakeLists.txt

@@ -281,6 +281,18 @@ add_custom_target(PythonSdist
     COMMENT "Packaging source distribution package (sdist)..."
 )
 
+# Wheel
+set(PYTHON_SETUP_COMMAND bdist_wheel)
+configure_file(pysetup.cmake.in
+    "${CMAKE_CURRENT_BINARY_DIR}/pysetupbdist_wheel.cmake" @ONLY)
+add_custom_target(PythonBdistWheel
+    COMMAND ${CMAKE_COMMAND}
+        -P "${CMAKE_CURRENT_BINARY_DIR}/pysetupbdist_wheel.cmake"
+    DEPENDS ${STAGING_OUTPUT_FILES} "${CMAKE_CURRENT_BINARY_DIR}/pysetupbdist_wheel.cmake"
+    WORKING_DIRECTORY ${OPENMM_PYTHON_STAGING_DIR}
+    COMMENT "Packaging wheel (bdist_wheel)..."
+)
+
 set(OPENMM_PYTHON_USER_INSTALL OFF CACHE BOOL
     "Whether to install OpenMM Python binary module into the user site-packages directory")
 mark_as_advanced(OPENMM_PYTHON_USER_INSTALL)

wrappers/python/setup.py

@@ -154,6 +154,7 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
     setupKeywords["package_data"]      = {"openmm" : [],
                                           "openmm.app" : ['data/*.xml', 'data/*.pdb', 'data/amber14/*.xml', 'data/charmm36/*.xml', 'data/implicit/*.xml'],
                                           "openmm.app.internal" : []}
+    setupKeywords["install_requires"]  = ["numpy"]
     setupKeywords["platforms"]         = ["Linux", "Mac OS X", "Windows"]
     setupKeywords["description"]       = \
     "Python wrapper for OpenMM (a C++ MD package)"