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Pull request overview
Updates the LAMMPS interface “how-to” documentation to reflect current SchNetPack requirements and a recent LAMMPS stable release, including refreshed environment setup and build instructions.
Changes:
- Refreshes dependency requirements (Python/SchNetPack/PyTorch) and adds clearer compiler/CMake/GPU notes.
- Updates the recommended conda environment setup and the example LAMMPS stable branch checkout.
- Switches the build instructions to a CMake-based build invocation and expands configuration examples.
Suppressed comments (2)
examples/howtos/lammps.rst:20
- Use the correct project capitalization here as well; the docs elsewhere refer to "PyTorch" (see docs/getstarted.rst:10).
Make sure that standalone CUDA toolkit and the CUDA version of pytorch match!
examples/howtos/lammps.rst:40
- "Github" should be spelled "GitHub" (this is the standard capitalization and is used elsewhere in the project).
Please download LAMMPS directly from Github. We recommend to check out a stable release
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| * **CUDA** 11.7 | ||
| * **cuDNN** | ||
| * **python** 3.9 with **schnetpack** 2.0, **pytorch** 1.13, and **mkl-include** | ||
| * **python** >= 3.12 with **schnetpack** >= 2.0, **pytorch** >= 2.5 and **mkl-include** |
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| We recommend to create a new environment for the matching version of pytorch-CUDA together | ||
| with schnetpack and all dependencies. The following commands set up a corresponding conda | ||
| environment called :code:`spk_lammps` (replace the CUDA version with the one you need):: |
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updated lammps documentation to match schnetpack requirements and latest stable lammps release