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Add ISEARCH parameter to incar_parameters.json#4521

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shyuep merged 1 commit intomaterialsproject:masterfrom
kavanase:patch-1
Oct 17, 2025
Merged

Add ISEARCH parameter to incar_parameters.json#4521
shyuep merged 1 commit intomaterialsproject:masterfrom
kavanase:patch-1

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@kavanase
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Summary

VASP 6.5 introduces the ISEARCH parameter: https://www.vasp.at/wiki/index.php/ISEARCH

This PR add ISEARCH to incar_parameters.json, so that it is recognised as a valid INCAR flag.

Signed-off-by: Seán Kavanagh <51478689+kavanase@users.noreply.github.com>
@DanielYang59
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DanielYang59 commented Oct 16, 2025

Also I guess int_keys should be updated otherwise it would be treated as string?

Never mind, I guess it would be correctly inferred as int because int(val) is the first try for unknown value:

# Not in known keys. We will try a hierarchy of conversions.
try:
return int(val)
except ValueError:
pass

Guess those recording in proc_val could be removed and reuse incar_parameters.json... I would add this to my TODO list... (not sure if I missed any reason we need both)

@shyuep shyuep merged commit bd29947 into materialsproject:master Oct 17, 2025
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shyuep commented Oct 17, 2025

Thanks!

kavanase added a commit to SMTG-Bham/doped that referenced this pull request Oct 17, 2025
kavanase added a commit to SMTG-Bham/doped that referenced this pull request Feb 10, 2026
kavanase added a commit to SMTG-Bham/ShakeNBreak that referenced this pull request Feb 10, 2026
kavanase added a commit to SMTG-Bham/doped that referenced this pull request Feb 11, 2026
kavanase added a commit to SMTG-Bham/doped that referenced this pull request Feb 11, 2026
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3 participants