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

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janosh merged 1 commit into master from fix-vasprun-converged_electronic

Aug 17, 2023

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janosh commented Aug 17, 2023 •

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

pymatgen/pymatgen/io/vasp/outputs.py

Line 608 in 13e46fd

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


          fix Vasprun.converged_electronic check if ALGO=CHI in INCAR

aa27582

janosh added io fix vasp labels

janosh enabled auto-merge (squash)

August 17, 2023 19:39

janosh merged commit 9db0dbf into master

janosh deleted the fix-vasprun-converged_electronic branch

August 17, 2023 19:53

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fix io vasp