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LAMMPS-dlext

Provides access to LAMMPS simulation data on CPU or GPU through DLPack.

Installation

Make sure that you have LAMMPS installed and it was built as a shared library, and that the LAMMPS Python module is also installed. If appropriate, activate the python environment where the LAMMPS Python module can be found.

Clone this repository:

git clone https://github.com/SSAGESLabs/lammps-dlext.git
cd lammps-dlext

Configure and build the plugin:

BUILD_PATH=build
cmake -S . -B $BUILD_PATH -DCMAKE_PREFIX_PATH=/path/to/lammps/top/level/folder
cmake --build $BUILD_PATH --target install -j4

Alternatively to setting CMAKE_PREFIX_PATH you can directly set the following:

• The path to LAMMPS_ROOT (where the file LAMMPSConfig.cmake can be found).
• When compiling with Kokkos support, the path to Kokkos_ROOT (where the file KokkosConfig.cmake can be found). See also the Kokkos documentation.

If during compilation you encounter an error stating that dlpack/dlpack.h cannot be found, try adding -DFETCH_DLPACK=ON at the end of the first cmake command above.

For additional information on how to build and install LAMMPS and lammps-dlext in specific platforms, we invite you to visit our wiki page.