Fix magnetic moments when making doc from atoms

ulissigroup / GASpy

GNU Lesser General Public License v3.0

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Fix magnetic moments when making doc from atoms #78

Closed ktran9891 closed 5 years ago

ktran9891 commented 5 years ago

@SeoinBack found that in our _make_atoms_dict function, we are not saving the magnetic moments correctly. We should be getting them from the entire atoms object, not each individual atom. If we get it from each individual atom, then the moments calculated during VASP relaxation are effectively lost.

SeoinBack commented 5 years ago

fixed.

ktran9891 commented 5 years ago

Need to test and commit the fix. The change is currently failing.

ktran9891 commented 5 years ago

Fixed by https://github.com/ulissigroup/GASpy/commit/93a215a8eb5e485dd446e54e1376efddff18314c