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Fix Vasprun.converged_electronic check if ALGO=CHI in INCAR#3250

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janosh merged 1 commit into
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fix-vasprun-converged_electronic
Aug 17, 2023
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Fix Vasprun.converged_electronic check if ALGO=CHI in INCAR#3250
janosh merged 1 commit into
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fix-vasprun-converged_electronic

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@janosh

@janosh janosh commented Aug 17, 2023

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if self.incar not in ["CHI"] looks like a mistake here. Thanks @matthewkuner for catching.

final_esteps = self.ionic_steps[-1]["electronic_steps"] if self.incar not in ["CHI"] else 0

@janosh janosh added io Input/output functionality fix Bug fix PRs vasp Vienna Ab initio Simulation Package labels Aug 17, 2023
@janosh janosh enabled auto-merge (squash) August 17, 2023 19:39
@janosh janosh merged commit 9db0dbf into master Aug 17, 2023
@janosh janosh deleted the fix-vasprun-converged_electronic branch August 17, 2023 19:53
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