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When parsing the following directory into a TaskDocument.
The result should have +1 charge (NELECT = 349 vs 350 for the neutral)
The current version of the Vasprun Object in pymatgen gives Vasprun.structure.charge == -1 due to a bug fix in materialsproject/pymatgen#2577
Either way, with or without the fix to the sign,the current parsing of the directory using TaskDocument gives zero charge:
When parsing the following directory into a TaskDocument.
The result should have +1 charge (NELECT = 349 vs 350 for the neutral)
The current version of the Vasprun Object in pymatgen gives
Vasprun.structure.charge == -1
due to a bug fix inmaterialsproject/pymatgen#2577
Either way, with or without the fix to the sign,the current parsing of the directory using
TaskDocument
gives zero charge:Gives:
Files to reproduce linked below:
charged_vasprun_ex.zip
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