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Bug fix: fixed the leading capitalized ALGO in Vasprun #3866

Merged
merged 1 commit into from
Jun 9, 2024
Merged

Bug fix: fixed the leading capitalized ALGO in Vasprun #3866

merged 1 commit into from
Jun 9, 2024

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yanghan234
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Summary

Major changes:

pymatgen automatically converts the input ALGO to the leading capitalized format, e.g. GW0 will be converted to Gw0 and written to vasprun.xml. In such case, Vasprun would fail to parse the results. In this PR, I fixed this bug.

Tagging @mkhorton for awareness.

@janosh janosh added needs testing PRs that are not ready to merge due to lacking tests io Input/output functionality fix Bug fix PRs vasp Vienna Ab initio Simulation Package labels Jun 6, 2024
janosh
janosh suggested changes Jun 6, 2024
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thanks @yanghan234! can you add a test for this fix?

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mkhorton commented Jun 9, 2024

Thanks @yanghan234, I will merge this.

@mkhorton mkhorton merged commit 735db5b into materialsproject:master Jun 9, 2024
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@yanghan234 yanghan234 deleted the hanyang/vasprun-parser-bug-fix branch September 7, 2024 04:21
@yanghan234 yanghan234 restored the hanyang/vasprun-parser-bug-fix branch September 7, 2024 04:25
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@janosh janosh janosh requested changes

@shyuep shyuep Awaiting requested review from shyuep shyuep is a code owner

@mkhorton mkhorton Awaiting requested review from mkhorton mkhorton is a code owner

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@yanghan234 @mkhorton @janosh