avoid dumping twice and typos#365
Conversation
|
Important Review skippedAuto reviews are disabled on base/target branches other than the default branch. Please check the settings in the CodeRabbit UI or the ⚙️ Run configurationConfiguration used: defaults Review profile: CHILL Plan: Pro Run ID: You can disable this status message by setting the Use the checkbox below for a quick retry:
✨ Finishing Touches🧪 Generate unit tests (beta)
Thanks for using CodeRabbit! It's free for OSS, and your support helps us grow. If you like it, consider giving us a shout-out. Comment |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## add-write-dump-on-missing-final-step #365 +/- ##
=====================================================================
Coverage 98.77% 98.77%
=====================================================================
Files 13 13
Lines 1222 1223 +1
=====================================================================
+ Hits 1207 1208 +1
Misses 15 15 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
|
dfa9f99
into
pyiron:add-write-dump-on-missing-final-step
|
@Gitdowski Thanks |
* Add optional write_dump_if_missing flag for MD runs When n_ionic_steps is not evenly divisible by n_print, LAMMPS's periodic dump command silently skips the final configuration even though log.lammps still reports that step (see notebooks/2026/2026-06-27-lammps-dump). With this flag enabled, a write_dump command is appended after the run command to append the missing final frame to dump.out. Off by default. Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com> * rename function * fix * ruff fix * raise error * Add unit tests for non-MD dump_final_structure errors * Refine new unit tests after validation feedback * avoid dumping twice and typos (#365) --------- Co-authored-by: Claude Sonnet 4.6 <noreply@anthropic.com> Co-authored-by: copilot-swe-agent[bot] <198982749+Copilot@users.noreply.github.com> Co-authored-by: Marcel Sadowski <34302745+Gitdowski@users.noreply.github.com>
write_dump ...will be skipped even ifdump_final_structure = True.