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Removed most inheritance from vasp input sets.
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Shyue Ping Ong committed Sep 2, 2023
1 parent 944e921 commit a5b82b5
Showing 1 changed file with 8 additions and 8 deletions.
16 changes: 8 additions & 8 deletions pymatgen/io/vasp/sets.py
Original file line number Diff line number Diff line change
Expand Up @@ -2028,7 +2028,7 @@ def incar(self) -> Incar:
Doi("10.1149/2.0061602jes"),
description="Elastic Properties of Alkali Superionic Conductor Electrolytes from First Principles Calculations",
)
class MVLElasticSet(MPRelaxSet):
class MVLElasticSet(DictSet):
"""
MVL denotes VASP input sets that are implemented by the Materials Virtual
Lab (http://materialsvirtuallab.org) for various research.
Expand All @@ -2054,7 +2054,7 @@ def __init__(self, structure: Structure | None = None, potim: float = 0.015, **k
kwargs:
Parameters supported by MPRelaxSet.
"""
super().__init__(structure, **kwargs)
super().__init__(structure, MPRelaxSet.CONFIG, **kwargs)
self._config_dict["INCAR"].update({"IBRION": 6, "NFREE": 2, "POTIM": potim})
self._config_dict["INCAR"].pop("NPAR", None)

Expand Down Expand Up @@ -2226,7 +2226,7 @@ def from_prev_calc(cls, prev_calc_dir, mode="DIAG", **kwargs):
return input_set.override_from_prev_calc(prev_calc_dir=prev_calc_dir)


class MVLSlabSet(MPRelaxSet):
class MVLSlabSet(DictSet):
"""
Class for writing a set of slab vasp runs,
including both slabs (along the c direction) and orient unit cells (bulk),
Expand All @@ -2253,7 +2253,7 @@ def __init__(
:param sort_structure:
:param kwargs: Other kwargs supported by :class:`DictSet`.
"""
super().__init__(structure, sort_structure=sort_structure, **kwargs)
super().__init__(structure, MPRelaxSet.CONFIG, sort_structure=sort_structure, **kwargs)

self.k_product = k_product
self.bulk = bulk
Expand Down Expand Up @@ -2453,7 +2453,7 @@ def __init__(self, structure: Structure | None = None, **kwargs) -> None:
self.kwargs = kwargs


class MITNEBSet(MITRelaxSet):
class MITNEBSet(DictSet):
"""
Class for writing NEB inputs. Note that EDIFF is not on a per atom
basis for this input set.
Expand All @@ -2469,7 +2469,7 @@ def __init__(self, structures, unset_encut=False, **kwargs):
if len(structures) < 3:
raise ValueError("You need at least 3 structures for an NEB.")
kwargs["sort_structure"] = False
super().__init__(structures[0], **kwargs)
super().__init__(structures[0], MITRelaxSet.CONFIG, **kwargs)
self.structures = self._process_structures(structures)

self.unset_encut = False
Expand Down Expand Up @@ -2559,7 +2559,7 @@ def write_input(
nebpath.to(filename=str(output_dir / "path.cif"))


class MITMDSet(MITRelaxSet):
class MITMDSet(DictSet):
"""
Class for writing a vasp md run. This DOES NOT do multiple stage
runs.
Expand Down Expand Up @@ -2616,7 +2616,7 @@ def __init__(
"LDAU": False,
}

super().__init__(structure, **kwargs)
super().__init__(structure, MITRelaxSet.CONFIG, **kwargs)

self.start_temp = start_temp
self.end_temp = end_temp
Expand Down

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