JDFTXOutfileSlice Durability Improvement#4418
Merged
shyuep merged 6 commits intomaterialsproject:masterfrom May 28, 2025
Merged
JDFTXOutfileSlice Durability Improvement#4418shyuep merged 6 commits intomaterialsproject:masterfrom
JDFTXOutfileSlice Durability Improvement#4418shyuep merged 6 commits intomaterialsproject:masterfrom
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… files can be parsed
…inished out files - can return a usable `JDFTXOutfileSlice` as long as electronic minimize has started
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Summary
Major changes:
JDFTXOutfileSlice._from_out_slicemethod (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
JOutStructurein initializing aJOutStructureswith a try/except blockinit_structureinJOutStructureJOutStructureTodos
JDFTXOutfileSlice.infilecan be initialized