25766632702
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Ran 12 May 2026 10:46PM UTC

Jobs 1

Files 32

Run time 1min

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Committed 12 May 2026 10:44PM UTC coverage: 41.81%. Remained the same

Build # 25766632702

Build Type

push

github

Committed by

web-flow

Commit Message

refactor!: rename engine.run -> engine.calculate (v0.0.6) (#37)

Rename pyiron_workflow_atomistics.engine.run to .calculate to avoid the
Workflow.run name collision. The function-node previously called `run`
auto-derived its workflow label as "run", which then clashed with
Workflow.run (the workflow-execution method) and raised AttributeError
at child-registration time. Downstream sites had to pass label="..." as
a workaround.

Renaming to `calculate`:
- removes the collision
- aligns with Engine.get_calculate_fn / calc_fn naming already in the
  Protocol contract
- lets `wf.X = calculate(structure, engine=eng)` work without label=

Affects: engine/protocol.py + engine/__init__.py + every physics macro +
the EngineConformanceTests mixin + tests + 7 example notebooks +
CHANGELOG. 97 unit tests pass; ruff + black clean.

After merge: tag pyiron_workflow_atomistics-0.0.6; release workflow
publishes to PyPI; downstream LAMMPS/VASP PRs bump their atomistics
pin and adopt the new name.

🤖 Generated with [Claude Code](https://claude.com/claude-code)

Coverage Stats

878 of 2100 relevant lines covered (41.81%)

0.42 hits per line

Coverage Regressions

Lines	Coverage	∆	File
18	69.14	0.0%	physics/bulk.py

Jobs

ID	Job ID	Ran	Files	Coverage
1	25766632702.1	12 May 2026 10:46PM UTC	32	41.81	GitHub Action Run

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