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Fix/last frame and default n print#341

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Gitdowski merged 3 commits into
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fix/last-frame-and-default-n_print
May 8, 2026
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Fix/last frame and default n print#341
Gitdowski merged 3 commits into
mainfrom
fix/last-frame-and-default-n_print

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@Gitdowski Gitdowski commented May 8, 2026

Quick fix for Issue #340 to allow further testing in the meantime:

  • raising default n_print of the API-initiated melt-quenching workflow to 100000
  • adding a routine that handles case where the user-defined n_print is larger as the n_ionic_steps (computed from T range and heating or cooling rate) to automatically chose the smaller of both numbers for n_print. This takes care that the last structure is automatically dumped in such cases.

@github-actions github-actions Bot added the type: bug Something isn't working label May 8, 2026
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codecov Bot commented May 8, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.

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@Gitdowski Gitdowski merged commit 59182e9 into main May 8, 2026
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@Gitdowski Gitdowski deleted the fix/last-frame-and-default-n_print branch May 8, 2026 09:30
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