LAMMPS on HPC

Short tutorials and reference notes for using LAMMPS on EuroHPC systems.

Content

• Episode 1: Installing LAMMPS on EuroHPC
• Episode 2: LAMMPS with MACE on Leonardo Booster
• Episode 3: LAMMPS with EESSI on EuroHPC
• Reference: CUDA driver, toolkit, and compute capability mapping

The tutorials previously lived in short-tutorials/; the CUDA note previously lived in cuda/. All website sources now live in content/.

Build locally

Use Python 3.13, matching the template and CI configuration:

python3.13 -m venv .venv
source .venv/bin/activate
python -m pip install --upgrade pip
python -m pip install .
make dirhtml SPHINXOPTS="-W --keep-going"
python -m http.server 8000 --directory _build/dirhtml

Open http://localhost:8000. Build output is ignored by Git. Tutorial code blocks are displayed as examples; building the documentation does not run LAMMPS, install MACE, or submit HPC jobs.

For automatic rebuilds during editing, install sphinx-autobuild into the same environment, then run make livehtml.

Add a post or reference note

1. Add a Markdown file under content/short-tutorials/ or content/reference/.
2. Start the page with a unique level-one heading.
3. Add its path, without .md, to the appropriate toctree in content/index.md.
4. Use standard fenced code blocks such as bash, python, or text.
5. Link to other site pages with MyST document links, for example {doc}`../reference/cuda_driver_cuda_cc_mapping` from a tutorial.
6. Run the strict build above before committing.

Site title, attribution, and repository settings are in content/conf.py. The theme styles and footer assets are in content/_static/ and content/_templates/.

CI and publication

.github/workflows/sphinx.yml builds directory HTML and single-page HTML on pushes and pull requests. Warnings fail the build. On pushes and manual runs, the template workflow publishes to the gh-pages branch, with multi-branch previews enabled. Configure GitHub Pages to serve that branch from its root. Publication occurs only when the workflow runs on GitHub.

Template provenance

Adapted from ENCCS/sphinx-lesson-template, commit b460ac1af94049533a41abdb03ed4c0cf0177f1e (Improve footer logos in dark mode). The build configuration, Furo theme, ENCCS branding, funding footer, and light/dark logo variants originate from that version. The template's Python 3.13 requirement and exported pylock.toml are retained. The default local and CI installation resolves dependencies from pyproject.toml.

Template license notices are preserved in LICENSE and LICENSE.code.