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Dlfind restart - #522

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RagnarB83 merged 2 commits into
RagnarB83:NEWfrom
danielguion:dlfind-restart
Sep 24, 2026
Merged

RagnarB83 merged 2 commits into
RagnarB83:NEWfrom
danielguion:dlfind-restart

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@danielguion

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Adds support for DL-FIND checkpoint/restart options in the ASH DL-FIND interface and improves NEB output reporting.

Proposed Changes:

  • exposing dump and restart through DLFIND_optimizer
  • passing these options through to libdlfind
  • preserving existing DL-FIND trajectory files when restarting
  • reconstructing ASH-side NEB bookkeeping on restart from existing trajectory files
  • checking that all expected NEB images are available before writing a new path
  • writing DLFIND_NEBpath_current.xyz atomically via a temporary file
  • reporting NEB cycle/image information in geometry output
  • flushing NEB progress messages to improve output ordering

I tested the restart workflow by interrupting and resuming a DL-FIND NEB calculation, and it worked successfully.

The changes here are based on the NEW branch.

@RagnarB83

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Looks great. Thanks for contributing.

@RagnarB83
RagnarB83 merged commit c7e7d3f into RagnarB83:NEW Sep 24, 2026
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2 participants