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Changes for PyPI wheels #161

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Merged
merged 6 commits into from
Nov 11, 2024
Merged

Changes for PyPI wheels #161

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a775c59
Changes needed for wheels
peastman Nov 6, 2024
96e9ca0
Remove version pin
peastman Nov 6, 2024
ec6cd72
Update version number
peastman Nov 6, 2024
1953b49
Set version number in CMake
peastman Nov 6, 2024
6cc96fc
Store version number in CMake cache
peastman Nov 6, 2024
30f70a7
Fixed typo
peastman Nov 11, 2024
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3 changes: 3 additions & 0 deletions CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -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.
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4 changes: 0 additions & 4 deletions platforms/cuda/CMakeLists.txt
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Expand Up @@ -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)
4 changes: 0 additions & 4 deletions platforms/opencl/CMakeLists.txt
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Expand Up @@ -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)

4 changes: 0 additions & 4 deletions platforms/reference/CMakeLists.txt
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Expand Up @@ -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)
2 changes: 1 addition & 1 deletion python/CMakeLists.txt
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Expand Up @@ -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}"
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4 changes: 3 additions & 1 deletion python/setup.py
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Expand Up @@ -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@'
Expand All @@ -27,7 +28,8 @@
)

setup(name='openmmtorch',
version='1.0',
version=version,
py_modules=['openmmtorch'],
ext_modules=[extension],
install_requires=['openmm', 'torch']
)
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