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Installation#

The easiest way to install presto is from the GitHub repo using pixi. There is no conda-forge release yet (as we have a mix of dependencies which are only available on either conda-forge or PyPI).

Prerequisites#

  • pixi — see pixi installation docs.
  • NVIDIA driver compatible with CUDA 12.9 or newer for the GPU environment. Check with nvidia-smi. Older driver versions are not usable because presto requires OpenMM 8.5 (for PythonForce), and OpenMM 8.5 requires CUDA 12.9.
  • A CPU-only environment is available for development and docs builds but is very slow for real fits.

Install with pixi#

git clone https://github.com/cole-group/presto.git
cd presto
pixi shell

This creates the default GPU environment (gpu-py313-cuda129) and activates a shell in it. For more on activating pixi environments, see the pixi shell docs.

Verify the install#

presto version

If presto version prints a version string, you're ready to move on to Quickstart.

Optional environments#

The default GPU environment includes every supported MLP feature. Defined in pyproject.toml [tool.pixi.environments]:

Environment Use when
gpu-py313-cuda129 (default) Normal GPU workflow on Python 3.13.
gpu-py312-cuda129 GPU workflow on Python 3.12.
cpu-py312, cpu-py313 Tests, docs, or environments without a CUDA-capable GPU.
base* (No MLP features) No MLP deps desired

Activate a non-default environment with:

pixi shell -e cpu-py312

MLP licensing notes#

The pixi presto install from GitHub brings in several reference MLPs by default. Most have permissive licences but a few do not:

  • AIMNet2 (MIT) — current default; permits commercial use.
  • Orb-v3 (OMol25 variants) (Apache-2.0) — permits commercial use.
  • Egret-1 (MIT) — permits commercial use.
  • AceFF-2.0 — permits commercial use, but is currently broken upstream.
  • MACE-OFF — released under the Academic Software License. Not for commercial use.

For more, see Concepts → MLPs in presto and How-to → Choose an MLP.

Troubleshooting#

If anything went wrong during install or first run, see Reference → Troubleshooting.