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changed charge convention #2577

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Jul 7, 2022
Merged

changed charge convention #2577

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e23f316
changed charge convention
jmmshn Jul 6, 2022
5f2ce21
tests
jmmshn Jul 6, 2022
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2 changes: 1 addition & 1 deletion pymatgen/io/vasp/outputs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1167,7 +1167,7 @@ def update_charge_from_potcar(self, path):
else:
nums = [len(list(g)) for _, g in itertools.groupby(self.atomic_symbols)]
potcar_nelect = sum(ps.ZVAL * num for ps, num in zip(potcar, nums))
charge = nelect - potcar_nelect
charge = potcar_nelect - nelect

if charge:
for s in self.structures:
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4 changes: 2 additions & 2 deletions pymatgen/io/vasp/tests/test_outputs.py
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Expand Up @@ -738,14 +738,14 @@ def test_charged_structure(self):
vasprun = Vasprun(vpath, parse_potcar_file=False)
vasprun.update_charge_from_potcar(potcar_path)
self.assertEqual(vasprun.parameters.get("NELECT", 8), 9)
self.assertEqual(vasprun.structures[0].charge, 1)
self.assertEqual(vasprun.structures[0].charge, -1)

vpath = self.TEST_FILES_DIR / "vasprun.split.charged.xml"
potcar_path = self.TEST_FILES_DIR / "POTCAR.split.charged.gz"
vasprun = Vasprun(vpath, parse_potcar_file=False)
vasprun.update_charge_from_potcar(potcar_path)
self.assertEqual(vasprun.parameters.get("NELECT", 0), 7)
self.assertEqual(vasprun.structures[-1].charge, 1)
self.assertEqual(vasprun.structures[-1].charge, -1)

def test_kpointset_electronvelocities(self):
vpath = self.TEST_FILES_DIR / "vasprun.lvel.Si2H.xml"
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