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Ensure run, calc, and task types are always refreshed in TaskDoc #1033

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merged 3 commits into from
Jun 20, 2024

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Simple changes to TaskDoc structure: during post init, the run_type, task_type and calc_type (union of the previous two) are always updated to ensure that these are consistent with subsequent bug fixes. Previously, these were only updated if task_type was None.

This change is motivated by #960, where the run_type was incorrectly determined for any non-GGA run and some discussions with @mkhorton. By re-initializing a TaskDoc from a dict, these changes would correctly populate the three fields.

The source of the bug in 960 is separately fixed in #1026. This change would also ensure that 1026 also patches fields in legacy TaskDocs

@tsmathis tsmathis added Core Any updates for Emmet-Core vasp VASP-related parts of emmet labels Jun 20, 2024
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munrojm commented Jun 20, 2024

Looks good to me!

@tsmathis tsmathis merged commit 8098704 into materialsproject:main Jun 20, 2024
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@esoteric-ephemera esoteric-ephemera deleted the rtc_types branch June 24, 2024 19:19
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3 participants