aiflow_nodes

Node library for pyiron/aiflow workflows.

Layout

• src/aiflow_nodes/ – the installable package
• workflows/ – example and reference workflows (not part of the package)
• tutorial/ – tutorial material (not part of the package)
• tests/ – test suite

Node-specific documentation sits next to the code, e.g. VASP nodes and VASP electrochemistry (CCE).

Development

Dependencies are managed with pixi in pyproject.toml; the environment is locked in pixi.lock.

pixi install          # default environment, with aiflow_nodes installed editable
pixi run test         # unit tests with coverage
pixi run lint         # ruff check + ruff format --check
pixi run deptry       # imports vs. declared dependencies
pixi run hooks        # all pre-commit hooks on all files (as CI does)
pixi run pre-commit install  # once per clone: run the hooks on every commit

The hooks strip notebook outputs and reject binary files and files over 500 kB; see .pre-commit-config.yaml.

aiflow is not published yet. pixi installs it from the private pyiron/aiflow repository at the commit pinned in [tool.pixi.pypi-dependencies], so git needs read access to that repository (gh credential helper or SSH). To move to a newer aiflow, change rev and run pixi install.

Without pixi, pip install -e ".[all]" works once aiflow is installed; some dependencies (e.g. the LAMMPS binary) only come from conda-forge.

[project] in pyproject.toml declares the requirements: the core in dependencies, each node family's stack in an extra (lammps, vasp, structure, thermodynamics, ml, assyst, gpaw, pyiron, database, viz). [tool.pixi.package.run-dependencies] is their conda side, with the same bounds, plus what only conda-forge provides; exact versions live in pixi.lock. From PyPI, the lammps and gpaw extras install the Python side only; the LAMMPS and GPAW programs come from conda-forge or a local build.

To hide mechanical commits (file moves, renames) from git blame:

git config blame.ignoreRevsFile .git-blame-ignore-revs