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Update vasprun.converged_ionic logic when EDIFFG=0 #3765

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pre-commit auto-fixes
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pre-commit-ci[bot] committed Apr 18, 2024

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commit 4ae223411495fe6cc892431b66ad2812c45622e2
2 changes: 1 addition & 1 deletion pymatgen/io/vasp/outputs.py
Original file line number Diff line number Diff line change
@@ -619,7 +619,7 @@ def converged_ionic(self) -> bool:
ibrion = self.parameters.get("IBRION", -1 if nsw in (-1, 0) else 0)
if ibrion == 0:
return nsw <= 1 or self.md_n_steps == nsw
if ibrion in [1,2] and ediffg == 0:
if ibrion in [1, 2] and ediffg == 0:
return nsw <= 1 or nsw == len(self.ionic_steps)

return nsw <= 1 or len(self.ionic_steps) < nsw