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Dump nep restart periodically#1142

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brucefan1983 merged 3 commits intomasterfrom
dump-nep-restart-periodically
Sep 9, 2025
Merged

Dump nep restart periodically#1142
brucefan1983 merged 3 commits intomasterfrom
dump-nep-restart-periodically

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@elindgren
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Summary

Adds a parameter to save_potential to optionally write nep_genX.restart when writing nep_genX.txt during training.

Modification

  • Add a parameter to save_potential, called save_potential_restart.
  • Write a function to generate the nep_genX label.
  • When writing the regular nep.restart file, check if a nep_genX.restart file also should be written.
  • SNES::output_mu_and_sigma now takes a second keyword argument, which is the filename for the restart file to be written.

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@elindgren
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ping @erhart1

@elindgren elindgren self-assigned this Sep 9, 2025
@erhart1
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erhart1 commented Sep 9, 2025

ping @erhart1

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@brucefan1983
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looks good to me

@brucefan1983 brucefan1983 merged commit a3d4b34 into master Sep 9, 2025
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@brucefan1983 brucefan1983 deleted the dump-nep-restart-periodically branch September 22, 2025 10:15
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