Changes for PyPI wheels (#161)

* Changes needed for wheels * Remove version pin * Update version number * Set version number in CMake * Store version number in CMake cache * Fixed typo
openmm · Nov 11, 2024 · 9ef733c · 9ef733c
1 parent 53e8786
commit 9ef733c
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Showing 6 changed files with 7 additions and 14 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -2,6 +2,9 @@
 # OpenMM PyTorch Plugin
 #----------------------------------------------------
 
+# The version number is set here and copied to anywhere it is needed.
+SET(OPENMM_TORCH_VERSION 1.5 CACHE STRING "The version of OpenMM-Torch that will be built." FORCE)
+
 CMAKE_MINIMUM_REQUIRED(VERSION 3.5)
 
 # We need to know where OpenMM is installed so we can access the headers and libraries.

diff --git a/platforms/cuda/CMakeLists.txt b/platforms/cuda/CMakeLists.txt
@@ -70,9 +70,5 @@ IF (APPLE)
 ENDIF (APPLE)
 
 INSTALL(TARGETS ${SHARED_TARGET} DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/plugins)
-# Ensure that links to the main library will be resolved.
-IF (APPLE)
-    INSTALL(CODE "EXECUTE_PROCESS(COMMAND install_name_tool -add_rpath @loader_path/.. ${CMAKE_INSTALL_PREFIX}/lib/plugins/lib${SHARED_TARGET}.dylib)")
-ENDIF (APPLE)
 
 SUBDIRS (tests)
diff --git a/platforms/opencl/CMakeLists.txt b/platforms/opencl/CMakeLists.txt
@@ -61,10 +61,6 @@ SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES
     LINK_FLAGS "${EXTRA_COMPILE_FLAGS}")
 
 INSTALL(TARGETS ${SHARED_TARGET} DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/plugins)
-# Ensure that links to the main library will be resolved.
-IF (APPLE)
-    INSTALL(CODE "EXECUTE_PROCESS(COMMAND install_name_tool -add_rpath @loader_path/.. ${CMAKE_INSTALL_PREFIX}/lib/plugins/lib${SHARED_TARGET}.dylib)")
-ENDIF (APPLE)
 
 SUBDIRS (tests)
 
diff --git a/platforms/reference/CMakeLists.txt b/platforms/reference/CMakeLists.txt
@@ -47,9 +47,5 @@ SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES
     LINK_FLAGS "${EXTRA_COMPILE_FLAGS}")
 
 INSTALL(TARGETS ${SHARED_TARGET} DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/plugins)
-# Ensure that links to the main library will be resolved.
-IF (APPLE)
-    INSTALL(CODE "EXECUTE_PROCESS(COMMAND install_name_tool -add_rpath @loader_path/.. ${CMAKE_INSTALL_PREFIX}/lib/plugins/lib${SHARED_TARGET}.dylib)")
-ENDIF (APPLE)
 
 SUBDIRS (tests)
diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt
@@ -12,7 +12,7 @@ add_custom_command(
         -python -c++
         -o "${WRAP_FILE}"
         "-I${OPENMM_DIR}/include"
-	${torchincs}
+        ${torchincs}
         "${CMAKE_CURRENT_SOURCE_DIR}/openmmtorch.i"
     DEPENDS "${CMAKE_CURRENT_SOURCE_DIR}/openmmtorch.i"
     WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}"

diff --git a/python/setup.py b/python/setup.py
@@ -2,6 +2,7 @@
 import os
 import platform
 
+version = '@OPENMM_TORCH_VERSION@'
 openmm_dir = '@OPENMM_DIR@'
 torch_include_dirs = '@TORCH_INCLUDE_DIRS@'.split(';')
 nn_plugin_header_dir = '@NN_PLUGIN_HEADER_DIR@'
@@ -27,7 +28,8 @@
                      )
 
 setup(name='openmmtorch',
-      version='1.0',
+      version=version,
       py_modules=['openmmtorch'],
       ext_modules=[extension],
+      install_requires=['openmm', 'torch']
      )