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fix typo NSLPLINE->NLSPLINE in MPNMRSet incar update (closes #3190)
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pymatgen/io/vasp/sets.py

Lines changed: 11 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -1868,18 +1868,23 @@ class MPNMRSet(MPStaticSet):
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"""Init a MPNMRSet."""
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def __init__(
1871-
self, structure: Structure, mode="cs", isotopes=None, prev_incar=None, reciprocal_density=100, **kwargs
1871+
self,
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structure: Structure,
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mode: Literal["cs", "efg"] = "cs",
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isotopes: list | None = None,
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prev_incar: Incar = None,
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reciprocal_density: int = 100,
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**kwargs,
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):
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"""
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Args:
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structure (Structure): Structure to compute
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mode (str): The NMR calculation to run
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"cs": for Chemical Shift
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"efg" for Electric Field Gradient
1883+
"cs": for Chemical Shift
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"efg" for Electric Field Gradient
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isotopes (list): list of Isotopes for quadrupole moments
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prev_incar (Incar): Incar file from previous run.
1881-
reciprocal_density (int): density of k-mesh by reciprocal
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volume (defaults to 100)
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reciprocal_density (int): density of k-mesh by reciprocal volume. Defaults to 100.
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**kwargs: kwargs supported by MPStaticSet.
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"""
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self.mode = mode
@@ -1900,7 +1905,7 @@ def incar(self):
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"LCHARG": False,
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"LNMR_SYM_RED": True,
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"NELMIN": 10,
1903-
"NSLPLINE": True,
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"NLSPLINE": True,
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"PREC": "ACCURATE",
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"SIGMA": 0.01,
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}

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