pyiron_workflow_atomistics

Overview

pyiron_workflow_atomistics provides atomistic-simulation workflows for the pyiron ecosystem. It exposes a single generic Engine interface that workflows talk to uniformly, plus topical physics macros (bulk, surface, point defects, grain boundaries) that compose into pyiron workflows.

Layout

pyiron_workflow_atomistics/
├── engine/      # Engine Protocol, EngineOutput, calculate(), ASEEngine
├── structure/   # Generic builders / transforms / defect-structure generation
├── physics/     # Topical workflow macros — import per-topic
│   ├── bulk.py
│   ├── surface.py
│   ├── point_defect.py
│   ├── grain_boundary.py
│   └── phonons/        # κ(T) via phono3py + MD renormalisation via dynaphopy
│                       # (optional [phonons] / [phonons-md] install extras)
├── analysis/    # Featurisers, GB-plane finder, derived quantities
└── _internal/   # Private plumbing (not part of the public API)

Users import from the four public subpackages (engine, structure, physics.*, analysis); _internal is intentionally private.

Installation

pip install pyiron_workflow_atomistics
# or
conda install -c conda-forge pyiron_workflow_atomistics

Optional extras for the phonons stack:

# κ(T) via phono3py: pulls phonopy + phono3py + symfc
pip install "pyiron_workflow_atomistics[phonons]"

# Adds MD-trajectory anharmonic renormalisation via dynaphopy (superset of [phonons])
pip install "pyiron_workflow_atomistics[phonons-md]"

Quick start

Every workflow follows the same pattern: build an Engine, build a structure, and either call calculate(structure, engine) directly or drop into a topical macro.

from ase.build import bulk
from ase.calculators.emt import EMT

from pyiron_workflow_atomistics.engine import ASEEngine, CalcInputMinimize, calculate

engine = ASEEngine(
    EngineInput=CalcInputMinimize(force_convergence_tolerance=0.05),
    calculator=EMT(),
    working_directory="./_runs",
)

structure = bulk("Cu", "fcc", a=3.6, cubic=True)
node = calculate(structure, engine=engine)
node.run()

out = node.outputs.engine_output.value           # EngineOutput dataclass
print(out.final_energy, out.converged)

Engine.with_working_directory("subdir") returns a pickleable copy with the path composed — use it to fan out per-calculation directories.

The Engine layer

from pyiron_workflow_atomistics.engine import (
    Engine,              # the Protocol every backend implements (runtime-checkable)
    EngineOutput,        # @dataclass returned by every engine call
    calculate,           # the single workflow node: calculate(structure, engine)
    subengine,           # @as_function_node wrapper around engine.with_working_directory
    subdir_path,         # @as_function_node returning os.path.join(engine.wd, subdir)
    CalcInputStatic,
    CalcInputMinimize,
    CalcInputMD,
    ASEEngine,
)

The three CalcInput* dataclasses are jargon-free physics-level inputs (force_convergence_tolerance, temperature, thermostat_time_constant, ...) — engines map them to their backend's native parameters.

Topical physics workflows

physics/__init__.py deliberately re-exports nothing — import per-topic so the path tells you what you're using.

Bulk

from pyiron_workflow_atomistics.physics.bulk import eos_volume_scan, optimise_cubic_lattice_parameter
from pyiron_workflow_atomistics.structure import get_bulk

structure = get_bulk.node_function("Cu", crystalstructure="fcc", a=3.6, cubic=True)
wf = eos_volume_scan(base_structure=structure, engine=engine,
                     axes=["a", "b", "c"], strain_range=(-0.05, 0.05), num_points=7)
wf.run()
print(f"v0 = {wf.outputs.v0.value:.3f} Å^3   B = {wf.outputs.B.value:.1f} GPa")

Surface

from ase.build import bulk
from pyiron_workflow_atomistics.physics.surface import calculate_surface_energy

cu_bulk = bulk("Cu", "fcc", a=3.6, cubic=True)
wf = calculate_surface_energy(
    bulk_structure=cu_bulk, engine=engine,
    miller_indices=(1, 1, 1), layers=3, vacuum=10.0,
)
wf.run()
print(wf.outputs.surface_energy.value, "J/m²")

Point defects (vacancy + substitutional)

from pyiron_workflow_atomistics.physics.point_defect import (
    get_vacancy_formation_energy,
    get_substitutional_formation_energy,
)

wf = get_vacancy_formation_energy(
    structure=bulk("Cu", "fcc", a=3.6, cubic=True),
    engine=engine,
    min_dimensions=[12, 12, 12],
)
wf.run()
print(wf.outputs.vacancy_formation_energy.value, "eV")

wf_sub = get_substitutional_formation_energy(
    structure=bulk("Cu", "fcc", a=3.6, cubic=True),
    engine=engine,
    new_symbol="Ni",
    min_dimensions=[12, 12, 12],
)
wf_sub.run()

Grain boundaries

from pyiron_workflow_atomistics.physics.grain_boundary import (
    cleave_gb_structure,
    find_viable_cleavage_planes_around_plane,
    get_GB_energy,
    pure_gb_study,
)

pure_gb_study composes length optimisation, segregation, and cleavage in one macro; the individual functions are available for finer control. See notebooks/pure_grain_boundary_study.ipynb and notebooks/gb_cleavage.ipynb.

Phonons — κ(T) and MD-renormalised dispersion

Two macros backed by phonopy / phono3py / dynaphopy. Both fan force evaluations through the standard Engine Protocol so any ASE-style calculator (EMT, MACE, GRACE, M3GNet, CHGNet, DFT-via-ASE, …) works without modification. Gated on the [phonons] and [phonons-md] install extras.

Lattice thermal conductivity κ(T) — v0.0.7, [phonons] extra. Fits FC2 + FC3 via finite displacements (FD) or random displacements + symfc, runs the linearised Boltzmann transport equation on a q-mesh:

import numpy as np
from ase.build import bulk
from pyiron_workflow_atomistics.physics.phonons import (
    calculate_phonon_thermal_conductivity,
)

wf = calculate_phonon_thermal_conductivity(
    structure=bulk("Cu", "fcc", a=3.6),
    engine=engine,
    fc2_supercell_matrix=2 * np.eye(3, dtype=int),
    fc3_supercell_matrix=2 * np.eye(3, dtype=int),
    temperatures=[300.0, 500.0, 700.0],
    q_mesh=(11, 11, 11),
    keep_handles=True,   # keep FC2/FC3/phono3py handles for downstream reuse
)
wf.run()
out = wf.outputs.phonon_output.value     # PhononOutput dataclass
print(out.kappa.shape, out.converged)    # (n_T, 6) in W/m·K (Voigt)

Anharmonic phonon renormalisation via MD — v0.0.8, [phonons-md] extra. Runs an ASE Langevin NVT segment using the engine's calculator, projects the trajectory onto the harmonic eigenmodes via dynaphopy, and fits Lorentzians to extract finite-temperature renormalised frequencies and linewidths:

from pyiron_workflow_atomistics.physics.phonons import (
    calculate_phonon_md_renormalisation,
)

wf = calculate_phonon_md_renormalisation(
    structure=bulk("Si", "diamond", a=5.43),
    engine=engine,
    fc2_supercell_matrix=2 * np.eye(3, dtype=int),
    temperature=300.0,
    equilibration_steps=1000,
    production_steps=4000,
    time_step=1.0,                          # fs
    q_points=[[0.5, 0.0, 0.0]],             # primitive-cell X-point
    seed=42,
    power_spectra=True,                     # populate per-band MD power spectra
    keep_handles=True,                      # keep phonopy / dynaphopy handles
)
wf.run()
out = wf.outputs.md_phonon_output.value    # MdPhononOutput dataclass
print(out.harmonic_frequencies[0])         # phonopy at q-point, THz
print(out.renormalised_frequencies[0])     # dynaphopy MD-projected, THz
print(out.check_md_health())               # auto-warn on ⟨T⟩ drift / σ_T anomaly

The MD-renormalisation macro can also reuse FC2 from a prior κ(T) run by passing phono3py_output=out_kappa instead of fc2_supercell_matrix=..., skipping the displacement-force fit entirely. Worked end-to-end example in notebooks/dynaphopy_grace_example.ipynb — runs the GRACE-1L-OAM foundation model on Si 2×2×2 through both ASE Langevin and native LAMMPS (pair_style grace) MD drivers and compares the results.

Structure manipulation

from pyiron_workflow_atomistics.structure import (
    get_bulk, create_surface_slab,
    add_vacuum, create_supercell, create_supercell_with_min_dimensions, rattle,
    create_vacancy, substitutional_swap,
)

Analysis

from pyiron_workflow_atomistics.analysis import (
    voronoi_site_featuriser,
    distance_matrix_site_featuriser,
    soap_site_featuriser,
    find_gb_plane, plot_gb_plane,
    get_per_atom_quantity,
)

Implementing a custom engine

Engine is a typing.Protocol — any class that satisfies the contract works. There is no base class to inherit from.

import os
from dataclasses import dataclass, field, replace
from typing import Any, Callable
from ase import Atoms

from pyiron_workflow_atomistics.engine import (
    CalcInputStatic, CalcInputMinimize, CalcInputMD, EngineOutput,
)


@dataclass
class MyCustomEngine:
    """Drop-in replacement for ASEEngine targeting your backend."""

    EngineInput: CalcInputStatic | CalcInputMinimize | CalcInputMD
    backend_config: dict[str, Any] = field(default_factory=dict)
    working_directory: str = field(default_factory=os.getcwd)

    def get_calculate_fn(self, structure: Atoms) -> tuple[Callable[..., EngineOutput], dict[str, Any]]:
        """Return ``(callable, kwargs)``. The callable is invoked as
        ``callable(structure=structure, **kwargs)`` and must return an
        :class:`EngineOutput`. ``structure`` must NOT be in kwargs."""

        from my_backend import run_calculation

        kwargs = {
            "working_directory": self.working_directory,
            "config": self.backend_config,
            # map self.EngineInput.* into your backend's native parameters
        }
        return run_calculation, kwargs

    def with_working_directory(self, subdir: str) -> "MyCustomEngine":
        """Pure copy with the working directory composed — never mutate self."""
        return replace(
            self, working_directory=os.path.join(self.working_directory, subdir)
        )

The contract:

• Pickleable — workflows checkpoint to disk and may resubmit to SLURM.
• with_working_directory is pure — return a copy, do not mutate self. The recommended idiom is dataclasses.replace.
• get_calculate_fn(structure) returns (callable, kwargs); the callable returns an EngineOutput.

Use subengine(engine=engine, subdir="foo") inside @pwf.as_macro_node bodies — calling engine.with_working_directory(...) directly on a channel input crashes pyiron_workflow's readiness checks.

EngineOutput

@dataclass
class EngineOutput:
    final_structure: Atoms
    final_energy: float
    converged: bool

    final_forces:        np.ndarray | None = None
    final_stress:        np.ndarray | None = None   # (3, 3)
    final_stress_voigt:  np.ndarray | None = None   # (6,)
    final_volume:        float       | None = None
    final_magmoms:       np.ndarray  | None = None

    energies:      list[float]        | None = None
    forces:        list[np.ndarray]   | None = None
    stresses:      list[np.ndarray]   | None = None
    structures:    list[Atoms]        | None = None
    n_ionic_steps: int                | None = None

EngineOutput.to_dict() returns a dataclasses.asdict view, with ASE objects preserved by reference.

Notebooks

Worked examples covering every public workflow live in notebooks/. Each notebook supplies its own calculator (EMT for the Cu / Ni / Pd / Ag / Pt / Au / Al demos; EAM with the bundled Al-Fe.eam.fs for the Fe ones) so it executes self-contained.

Phonon workflows have their own dedicated notebooks:

• phonon_thermal_conductivity.ipynb — κ(T) on EMT Cu via calculate_phonon_thermal_conductivity, demonstrating the FC2 + FC3 displacement fits and the BTE solver.
• dynaphopy_emt_example.ipynb — minimal calculate_phonon_md_renormalisation smoke test on EMT-Cu, runs cheaply in CI's standard notebook env.
• dynaphopy_grace_example.ipynb — same macro but with the GRACE-1L-OAM foundation model on Si 2×2×2, showing both ASE Langevin and native LAMMPS pair_style grace MD drivers projected through dynaphopy. Requires tensorpotential + a pair_style grace-capable LAMMPS build, so it is excluded from CI's build-notebooks job (see .ci_support/exclude).

Documentation

For full API documentation: ReadTheDocs.

Contributing

We welcome contributions — see CONTRIBUTING.rst for the development workflow.

License

BSD 3-Clause — see LICENSE.

Citation

@software{pyiron_workflow_atomistics,
  author = {pyiron team},
  title  = {pyiron_workflow_atomistics},
  year   = {2024},
  url    = {https://github.com/pyiron/pyiron_workflow_atomistics}
}