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fix reciprocal_density in MPHSEBSSet and tests #3499

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merged 2 commits into from
Dec 6, 2023
Merged

fix reciprocal_density in MPHSEBSSet and tests #3499

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c7e636c
fix reciprocal_density in MPHSEBSSet and tests
fraricci Dec 6, 2023
c87986a
pre-commit auto-fixes
pre-commit-ci[bot] Dec 6, 2023
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6 changes: 3 additions & 3 deletions pymatgen/io/vasp/sets.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1457,10 +1457,10 @@ def __init__(
self.added_kpoints = added_kpoints if added_kpoints is not None else []
self.mode = mode

if not reciprocal_density or "reciprocal_density" not in self.user_kpoints_settings:
self.reciprocal_density = 50
else:
if reciprocal_density or "reciprocal_density" in self.user_kpoints_settings:
self.reciprocal_density = reciprocal_density or self.user_kpoints_settings["reciprocal_density"]
else:
self.reciprocal_density = 50

self.kpoints_line_density = kpoints_line_density
self.copy_chgcar = copy_chgcar
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10 changes: 10 additions & 0 deletions tests/io/vasp/test_sets.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1423,6 +1423,16 @@ def test_init(self):
assert vis.incar["ISYM"] == 3
assert len(vis.kpoints.kpts) == 180

vis = self.set.from_prev_calc(prev_calc_dir=prev_run, mode="uniform", reciprocal_density=50)
assert vis.reciprocal_density == 50

vis = self.set.from_prev_calc(prev_calc_dir=prev_run, mode="uniform", reciprocal_density=100)
assert vis.reciprocal_density == 100

uks = {"reciprocal_density": 100}
vis = self.set.from_prev_calc(prev_calc_dir=prev_run, mode="uniform", user_kpoints_settings=uks)
assert vis.reciprocal_density == 100

with pytest.warns(BadInputSetWarning, match=r"Hybrid functionals"):
vis = self.set(PymatgenTest.get_structure("Li2O"), user_incar_settings={"ALGO": "Fast"})
vis.incar.items()
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