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Allow user kpoints in NSCF calculations #1427

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merged 4 commits into from
Mar 26, 2019
Merged

Allow user kpoints in NSCF calculations #1427

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bbb3a59
Merge remote-tracking branch 'materialsproject/master'
dyllamt Mar 26, 2019
56e6e1e
allow for user kpoints in NSCF calculation
dyllamt Mar 26, 2019
c2049c2
tests for kpoint override in NSCF calculations
dyllamt Mar 26, 2019
118397b
fixed kpoint construction in tests
dyllamt Mar 26, 2019
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6 changes: 6 additions & 0 deletions pymatgen/io/vasp/sets.py
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Original file line number Diff line number Diff line change
Expand Up @@ -931,6 +931,12 @@ def kpoints(self):
style=Kpoints.supported_modes.Reciprocal,
num_kpts=len(ir_kpts),
kpts=kpts, kpts_weights=weights)

# override pymatgen kpoints if provided
user_kpoints = self.kwargs.get("user_kpoints_settings", None)
if isinstance(user_kpoints, Kpoints):
kpoints = user_kpoints

return kpoints

@classmethod
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12 changes: 12 additions & 0 deletions pymatgen/io/vasp/tests/test_sets.py
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Expand Up @@ -428,6 +428,18 @@ def test_optics(self):
self.assertTrue(vis.incar["LOPTICS"])
self.assertEqual(vis.kpoints.style, Kpoints.supported_modes.Reciprocal)

def test_user_kpoint_override(self):
user_kpoints_override = Kpoints(
style=Kpoints.supported_modes.Gamma,
kpts=((1, 1, 1),)) # the default kpoints style is reciprocal

prev_run = self.TEST_FILES_DIR / "relaxation"
vis = MPNonSCFSet.from_prev_calc(
prev_calc_dir=prev_run, copy_chgcar=False, optics=True,
mode="Uniform", nedos=2001,
user_kpoints_settings=user_kpoints_override)
self.assertEqual(vis.kpoints.style, Kpoints.supported_modes.Gamma)

def tearDown(self):
shutil.rmtree(self.tmp)
warnings.simplefilter("default")
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