25746533205
90%

Ran 12 May 2026 04:04PM UTC

Jobs 1

Files 30

Run time 1min

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Committed 12 May 2026 04:03PM UTC coverage: 42.0% (-0.1%) from 42.103%

Build # 25746533205

Build Type

push

github

Committed by

web-flow

Commit Message

feat(notebooks): foundation MLIP example (MACE / GRACE) + fix vacancy formation formula (#32)

- New notebooks/foundation_model_example.ipynb: same physics task (vacancy in small FCC Al), three calculators side-by-side (EMT / MACE-MP / GRACE-FS). Foundation-model sections gracefully skip if mace-torch / tensorpotential aren't installed.

- Fix calculate_vacancy_formation_energy: replace bare E_vac - E_bulk with the correct (N-1)/N normalisation, equivalent to the textbook E_vac - (N-1)*mu_bulk. The bug was invisible against EMT (energy zero ~0) but off by ~3-5 eV for any DFT-zero potential. Fe-EAM result moves from 5.73 eV to 1.72 eV (literature range 1.55-1.8 eV); MACE-MP Al from 4.30 eV to 0.59 eV (DFT-PBE ~0.6 eV).

- Plus the same B006 type-hint fix for min_dimensions: list -> list | None on the two point_defect macros.

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

Coverage Stats

861 of 2050 relevant lines covered (42.0%)

0.42 hits per line

Coverage Regressions

Lines	Coverage	∆	File
29	0.0	0.0%	physics/point_defect.py

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ID	Job ID	Ran	Files	Coverage
1	25746533205.1	12 May 2026 04:04PM UTC	30	42.0	GitHub Action Run

pyiron / pyiron_workflow_atomistics / 25746533205
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