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Summary

Major changes:

  • feature 1: Improved durability of JDFTXOutfileSlice._from_out_slice method (less likely to error out on unexpected termination)
    -- So long as one step of electronic minimization has started on an out file slice, parsing shouldn't error out
  • fix 1: Allow partially dumped eigstats
  • fix 2: Added missing optical band gap dumped by eigstats
  • fix 3: Protect the final JOutStructure in initializing a JOutStructures with a try/except block
  • fix 4: Detect if positions were only partially dumped and revert to data from init_structure in JOutStructure
  • fix 5: Prevent partially dumped matrices from being used in initializing a JOutStructure

Todos

  • feature 1: Ensure parse-ability as long as a JDFTXOutfileSlice.infile can be initialized

@benrich37 benrich37 requested review from shyuep and mkhorton as code owners May 24, 2025 01:30
@shyuep shyuep merged commit 9fea170 into materialsproject:master May 28, 2025
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shyuep commented May 28, 2025

Thanks.

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2 participants