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Compilation and Installation

CMake Configuration Options

  • -DCMAKE_INSTALL_PREFIX=: Specify installation directory. By default, shared libraries are installed to /usr/local/openmm/lib. Use this option if OpenMM is installed elsewhere.
  • -DCMAKE_BUILD_TYPE=: Set build type. Defaults to Release. Other options: MinSizeRel, RelWithDebInfo, Debug.
  • -DPython3_EXECUTABLE=: Specify an alternative Python3 interpreter.
  • -DCOMPILE_TORCH_FORCE=0: Do not compile the TorchForce.
  • -DUSE_CXX11_ABI=: Defaults to NOTSET. Hopefully the default settings in your system will be compatible with the existing OpenMM and Torch libraries. If it is explicitly set to 0 or 1, macro _GLIBCXX_USE_CXX11_ABI will be defined and set to 0 or 1, respectively.

Python Extension Installation

The plugin libraries and Python extensions are installed in separate directories. While make PythonInstall will install the Python extension to the default path without generating a wheel file, you can install to a custom path using:

cd /path/to/build-dir
make wheel
python3 -m pip install --prefix /new/path ./*.whl

For example, to install to a custom Python path like /new/path/lib/python3.11/site-packages, use the above commands.