Parsing error in vasprun.xml using Outcar method (Vasp 6)

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.

https://pymatgen.org

Other

1.53k stars 867 forks source link

Parsing error in vasprun.xml using Outcar method (Vasp 6) #2259

Open pjf295 opened 3 years ago

pjf295 commented 3 years ago

The current version of Pymatgen (2022.0.14) does not recognize XANES output from VASP 6.

Proposed Solution: Enable Pymatgen to read VASP 6 XANES output from either the vasprun.xml file or the OUTCAR file. Additionally, consider supporting electron-phonon coupling results.

Andrew-S-Rosen commented 1 year ago

@yang-ruoxi: You've done XAS calculations before, right? Do you think this issue is still relevant?

@janosh

yang-ruoxi commented 1 year ago

Hi @pjf295, VAPS can't do XANES calculation as far as I know. the IO for XANES in pymatgen is for the code FEFF. Thanks, @arosen93 for keeping track of the issue!

Andrew-S-Rosen commented 1 year ago

Oops, sorry 'bout that! Of course!

yang-ruoxi commented 1 year ago

Sorry, let me correct myself here: it appears VASP CAN do XANES from 6.0 onwards. It would be great to read that output in pymatgen. Would you be interested in opening a PR for that @pjf295?

nightroxide commented 8 months ago

I am interested in this functionality as well. Has there been any progress on it?