Fix: fixed electronic step check with algo = exact and nelm = 1

materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

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Fix: fixed electronic step check with algo = exact and nelm = 1 #4071

Closed yanghan234 closed 1 week ago

yanghan234 commented 1 week ago

Summary

Major changes:

This PR fixes the bug when parsing non-self-consistent calculation done with ALGO=Exact and NELM=1. In such senario, the electronic step of the calculation will never truly converge. However, this is what we expect in non-self-consistent calculations, as we only have one electronic step. In this PR, I hacked the converged_electronic method of the Vasprun class, which will return True in this senario.

yanghan234 commented 1 week ago

Tagging @utf for awareness.

shyuep commented 1 week ago

Thanks,