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fix bug with nmr set writing units #2509

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merged 2 commits into from
Apr 28, 2022
Merged

fix bug with nmr set writing units #2509

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ea7fec3
fix bug with nmr set writing units
jacksund Apr 27, 2022
08daf15
add test to check for nmr units
jacksund Apr 27, 2022
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4 changes: 3 additions & 1 deletion pymatgen/io/vasp/sets.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1939,7 +1939,9 @@ def incar(self):

isotopes = {ist.split("-")[0]: ist for ist in self.isotopes}

quad_efg = [Species(p).get_nmr_quadrupole_moment(isotopes.get(p, None)) for p in self.poscar.site_symbols]
quad_efg = [
float(Species(p).get_nmr_quadrupole_moment(isotopes.get(p, None))) for p in self.poscar.site_symbols
]

incar.update(
{
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4 changes: 4 additions & 0 deletions pymatgen/io/vasp/tests/test_sets.py
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Expand Up @@ -20,6 +20,7 @@
from pymatgen.analysis.structure_matcher import StructureMatcher
from pymatgen.core import SETTINGS, Lattice, Species, Structure
from pymatgen.core.surface import SlabGenerator
from pymatgen.core.units import FloatWithUnit
from pymatgen.io.vasp.inputs import Kpoints, Poscar
from pymatgen.io.vasp.outputs import Vasprun
from pymatgen.io.vasp.sets import (
Expand Down Expand Up @@ -1054,6 +1055,9 @@ def test_incar(self):
vis = MPNMRSet(structure, mode="efg")
self.assertFalse(vis.incar.get("LCHIMAG", None))
self.assertEqual(vis.incar.get("QUAD_EFG", None), [-0.808])
for q in vis.incar["QUAD_EFG"]:
self.assertTrue(isinstance(q, float))
self.assertFalse(isinstance(q, FloatWithUnit))

vis = MPNMRSet(structure, mode="efg", isotopes=["Li-7"])
self.assertFalse(vis.incar.get("LCHIMAG", None))
Expand Down