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avoid dumping twice and typos#365

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jan-janssen merged 1 commit into
pyiron:add-write-dump-on-missing-final-stepfrom
Gitdowski:add-write-dump-on-missing-final-step
Jun 29, 2026
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avoid dumping twice and typos#365
jan-janssen merged 1 commit into
pyiron:add-write-dump-on-missing-final-stepfrom
Gitdowski:add-write-dump-on-missing-final-step

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@Gitdowski

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  • Added a check if last frame is a regular dump frame to avoid dumping the last structure twice. If the last frame is a regular dump frame, the additional write_dump ... will be skipped even if dump_final_structure = True.
  • Corrected typos in the error messages

@Gitdowski Gitdowski requested a review from jan-janssen as a code owner June 29, 2026 14:28
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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 98.77%. Comparing base (7d96501) to head (25a1657).

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           

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@jan-janssen jan-janssen merged commit dfa9f99 into pyiron:add-write-dump-on-missing-final-step Jun 29, 2026
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@jan-janssen

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@Gitdowski Thanks

jan-janssen added a commit that referenced this pull request Jun 30, 2026
* 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>
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2 participants