From a5b82b5a2c6dd66fef6bfea87f39d3b6656770cb Mon Sep 17 00:00:00 2001 From: Shyue Ping Ong Date: Sat, 2 Sep 2023 08:57:20 -0700 Subject: [PATCH] Removed most inheritance from vasp input sets. --- pymatgen/io/vasp/sets.py | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/pymatgen/io/vasp/sets.py b/pymatgen/io/vasp/sets.py index ef0ced59f37..0b54826095b 100644 --- a/pymatgen/io/vasp/sets.py +++ b/pymatgen/io/vasp/sets.py @@ -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. @@ -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) @@ -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), @@ -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 @@ -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. @@ -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 @@ -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. @@ -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