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openmm / NNPOps

High-performance operations for neural network potentials
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Improve the build system to use find_package(Python) instead of find_package(PythonLibs) #81

Closed RaulPPelaez closed 1 year ago

RaulPPelaez commented 1 year ago

Calling find_package with Python and then PythonLibs was finding the python exec from conda but the libs and includes in my system, which was causing all kinds of weird errors. find_package(PythonLibs) was deprecated in CMake 3.12, find_package(Python) supersedes it. The current CMakeLists requires 3.20. I modified CMakeLists.txt to only use find_package(Python) for the exec and the development libraries.

raimis commented 1 year ago

Rename to make a release log clear.