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Bugfix in LargeSigmaHandler and expand vasp_gam auto checks #356

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esoteric-ephemera wants to merge 4 commits into materialsproject:master from esoteric-ephemera:master

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esoteric-ephemera commented Nov 15, 2024

Two major changes:

Since LargeSigmaHandler is a monitor handler (checks while output is still being written), it can occasionally misfire when parsing data from OUTCAR. This adds a fix to prevent jobs from being terminated when the handler itself fails to interpret partial file output
Close #348 by expanding the scope of k-point checks to include KSPACING, and to also check for grid shifts in KPOINTS

esoteric-ephemera added 4 commits

November 14, 2024 15:52


          fix LargeSigmaHandler in cases where OUTCAR not fully written, augmen…

819663f

…t vasp_gam check


          precommit

49733ba


          why did ruff remove stuff


          whoops thats why

f3ac76b

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naik-aakash commented Nov 17, 2024

Thanks @esoteric-ephemera , was about to start working on adding the vasp gamma runs support when using KSPACING. Seems already in place 😃

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