mrsimulator icon indicating copy to clipboard operation
mrsimulator copied to clipboard

Published 20 hours ago • verified publisher icon deepanshs

Parsers for common DFT software

Open mVenetos97 opened this issue 2 years ago • 3 comments

Adding output file parsers for common DFT codes to extract calculated NMR parameters and create spin systems.

  • [ ] Qchem
  • [ ] Gaussian
  • [ ] VASP

mVenetos97 avatar Aug 25 '22 22:08 mVenetos97

Addresses Issue #21

mVenetos97 avatar Aug 25 '22 22:08 mVenetos97

How far along is this PR from finishing?

deepanshs avatar May 16 '23 10:05 deepanshs

Hey Deepansh, last we spoke about this Phil said that MRsimulator may not be the best place to have these parsers so I have not been working on them. If this is something that we are interested in adding now I can revive them.

mVenetos97 avatar May 16 '23 15:05 mVenetos97