Amset interpolation convergence - #1537
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introduces wildcards into renaming of files to match standard amset format transport_*.json* currently looks to rename transport.json which does not exist.
Reorganize import statements and remove unused imports.
Add test for copy_amset_files function handling transport files.
Updated test to handle gzipped transport files
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@utf can you please check? |
…Jackbt21/atomate2 into Amset_interpolation_Convergence
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copy_amset_files()currently looks for a file namedtransport.json. AMSET writes the transport files astransport_{mesh}.jsonby default. Because that file is never found,transport.prev.jsonis never created, socheck_converged()has nothing to compare against on a resubmission, leaving jobs resubmitting weather the interpolation factor is converged or not.Summary
transport.jsonwith the wildcard patterntransport_*.json*, matching the default file naming.rename_files()doesn't support wildcards, so the transport file is renamed with a plain pathlib glob + rename instead of going throughrename_files().allow_missing=Trueintocopy_files, replacing what was inrename_files, to avoid crashing on the first run when no previous file exists.