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aiida-vasp / parsevasp

A general parser for VASP
MIT License
13 stars 13 forks source link

Enrich OUTCAR, add EIGENVAL and DOSCAR parser #78

Closed espenfl closed 3 years ago

espenfl commented 3 years ago

In AiiDA-VASP, we still have a few additional parsed quantities. We should move these into parsevasp in order to have everything in one place.

espenfl commented 3 years ago

@atztogo @zhubonan Anything else we should fix before merging this? In the process of fixing the file path issues I anyway had to rewrite some of the code in the parser in AiiDA-VASP so I thought I would just move them here anyway. Then we can slim down the file/object parsing done on the plugin side. I also tried to clean up the docstrings. I am now wrapping up the dosctrings for the vasprun.py, which is rather important, e.g. to state properly what it returns and units etc.

zhubonan commented 3 years ago

Sounds good to me. I have some code for parsing NEB results from OUTCAR. It is in my NEB aiida-vasp branch though. May be of instest if they can be merged if not too much effort is need.

espenfl commented 3 years ago

Okey. Great. If you want to have it included, maybe we could do it now before making a new release of parsevasp? Feel free to update the PR if you want.

espenfl commented 3 years ago

Okey, I am merging this, so you can add a dedicate PR to that. That is cleaner.

zhubonan commented 3 years ago

Oh sure. No problem at all.