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pyiron / pyiron_workflow_atomistics / 25964664293
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Ran 16 May 2026 02:49PM UTC
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16 May 2026 02:39PM UTC coverage: 90.079%. Remained the same
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docs(notebooks): remove redundant dynaphopy_grace_example.ipynb (#57)

This notebook is the 1.0 fs timestep sibling of
dynaphopy_grace_example_long.ipynb (0.7 fs). They share the same Si
primitive cell, GRACE-1L-OAM potential, 50 000 production steps, 5000
equilibration steps, supercell, and q-points — only the time-step
choice differs. Keeping both was useful while doing the time-step
convergence check; the _long (0.7 fs) variant is the canonical
near-production reference and supersedes the 1.0 fs variant.

Remaining notebook layout for dynaphopy:
- training:           dynaphopy_emt_example.ipynb (Cu/EMT short demo)
                      + free_energy_solid.ipynb (Cu/EMT as one of four methods)
- near-production:    dynaphopy_grace_example_long.ipynb (Si, 50k @ 0.7 fs)

Co-authored-by: Han Mai <ligerzerof@gmail.com>
Co-authored-by: Claude Opus 4.7 (1M context) <noreply@anthropic.com>

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