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@Anyborr Anyborr commented Aug 20, 2024

(Resubmitting this PR to restart checks)

  • turn off any instantaneous perturbations which should only be applied once (deltakick)
  • disable APPLY_WFN_MIX_INIT_RESTART explicitly (doesnt change behavior since the restart file also updates INITIAL_WFN to RT_RESTART, but makes the file more clear).
  • update WFN_RESTART_FILE_NAME to be the .rtpwfn file generated by the previous RTP run.

@Anyborr Anyborr changed the title turn off initial perturbationssettings and read new restart wfn Fix behavior of RTP/EMD restart file Aug 20, 2024
@fstein93 fstein93 merged commit 95ccf9c into cp2k:master Aug 21, 2024
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If you would like to test a branch after changing or adding a commit while a PR is opened, push your changes with git push --force.

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Anyborr commented Aug 21, 2024

Thanks for the tip Frederick. I think in this instance there was an issue with the testing server which caused it to fail. I didn't change any of the code for the new submission so I assumed force pushing the exact same commit again wouldn't restart the tests. Hence making a new submission.

mtaillefumier pushed a commit to mtaillefumier/cp2k that referenced this pull request Aug 21, 2024
-   turn off any instantaneous perturbations which should only be applied once (deltakick)
-   disable APPLY_WFN_MIX_INIT_RESTART explicitly (doesnt change behavior since the restart file also updates INITIAL_WFN to RT_RESTART, but makes the file more clear).
-   update WFN_RESTART_FILE_NAME to be the .rtpwfn file generated by the previous RTP run.
@Anyborr Anyborr deleted the update_RTP_restart_file branch August 21, 2024 09:26
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