"""
Module defining Materials Project job makers.
Reference: https://doi.org/10.1103/PhysRevMaterials.6.013801
In case of questions, consult @Andrew-S-Rosen, @esoteric-ephemera or @janosh.
"""
from __future__ import annotations
from dataclasses import dataclass, field
from typing import TYPE_CHECKING
from pymatgen.io.vasp.sets import (
MP24RelaxSet,
MP24StaticSet,
MPRelaxSet,
MPScanRelaxSet,
MPScanStaticSet,
MPStaticSet,
)
from atomate2.vasp.jobs.base import BaseVaspMaker
if TYPE_CHECKING:
from atomate2.vasp.sets.base import VaspInputGenerator
[docs]
@dataclass
class MPGGARelaxMaker(BaseVaspMaker):
"""
Maker to create VASP relaxation job using PBE GGA by default.
Parameters
----------
name : str
The job name.
input_set_generator : .VaspInputGenerator
A generator used to make the input set.
write_input_set_kwargs : dict
Keyword arguments that will get passed to :obj:`.write_vasp_input_set`.
copy_vasp_kwargs : dict
Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`.
run_vasp_kwargs : dict
Keyword arguments that will get passed to :obj:`.run_vasp`.
task_document_kwargs : dict
Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`.
stop_children_kwargs : dict
Keyword arguments that will get passed to :obj:`.should_stop_children`.
write_additional_data : dict
Additional data to write to the current directory. Given as a dict of
{filename: data}. Note that if using FireWorks, dictionary keys cannot contain
the "." character which is typically used to denote file extensions. To avoid
this, use the ":" character, which will automatically be converted to ".". E.g.
``{"my_file:txt": "contents of the file"}``.
"""
name: str = "MP GGA relax"
input_set_generator: VaspInputGenerator = field(
default_factory=lambda: MPRelaxSet(
force_gamma=True, auto_metal_kpoints=True, inherit_incar=False
)
)
[docs]
@dataclass
class MPGGAStaticMaker(BaseVaspMaker):
"""
Maker to create VASP static job using PBE GGA by default.
Parameters
----------
name : str
The job name.
input_set_generator : .VaspInputGenerator
A generator used to make the input set.
write_input_set_kwargs : dict
Keyword arguments that will get passed to :obj:`.write_vasp_input_set`.
copy_vasp_kwargs : dict
Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`.
run_vasp_kwargs : dict
Keyword arguments that will get passed to :obj:`.run_vasp`.
task_document_kwargs : dict
Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`.
stop_children_kwargs : dict
Keyword arguments that will get passed to :obj:`.should_stop_children`.
write_additional_data : dict
Additional data to write to the current directory. Given as a dict of
{filename: data}. Note that if using FireWorks, dictionary keys cannot contain
the "." character which is typically used to denote file extensions. To avoid
this, use the ":" character, which will automatically be converted to ".". E.g.
``{"my_file:txt": "contents of the file"}``.
"""
name: str = "MP GGA static"
input_set_generator: VaspInputGenerator = field(
default_factory=lambda: MPStaticSet(
force_gamma=True, auto_metal_kpoints=True, inherit_incar=False
)
)
[docs]
@dataclass
class MPPreRelaxMaker(BaseVaspMaker):
"""
Maker to create VASP pre-relaxation job using PBEsol by default.
Parameters
----------
name : str
The job name.
input_set_generator : .VaspInputGenerator
A generator used to make the input set.
write_input_set_kwargs : dict
Keyword arguments that will get passed to :obj:`.write_vasp_input_set`.
copy_vasp_kwargs : dict
Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`.
run_vasp_kwargs : dict
Keyword arguments that will get passed to :obj:`.run_vasp`.
task_document_kwargs : dict
Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`.
stop_children_kwargs : dict
Keyword arguments that will get passed to :obj:`.should_stop_children`.
write_additional_data : dict
Additional data to write to the current directory. Given as a dict of
{filename: data}. Note that if using FireWorks, dictionary keys cannot contain
the "." character which is typically used to denote file extensions. To avoid
this, use the ":" character, which will automatically be converted to ".". E.g.
``{"my_file:txt": "contents of the file"}``.
"""
name: str = "MP pre-relax"
input_set_generator: VaspInputGenerator = field(
default_factory=lambda: MPScanRelaxSet(
auto_ismear=False,
inherit_incar=False,
user_incar_settings={
"EDIFFG": -0.05,
"GGA": "PS",
"LWAVE": True,
"LCHARG": True,
"LELF": False, # prevents KPAR > 1
"METAGGA": None,
},
)
)
[docs]
@dataclass
class MP24PreRelaxMaker(BaseVaspMaker):
"""
Maker to create MP2024 pre-relaxation jobs with PBEsol.
Parameters
----------
name : str
The job name.
input_set_generator : .VaspInputGenerator
A generator used to make the input set.
write_input_set_kwargs : dict
Keyword arguments that will get passed to :obj:`.write_vasp_input_set`.
copy_vasp_kwargs : dict
Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`.
run_vasp_kwargs : dict
Keyword arguments that will get passed to :obj:`.run_vasp`.
task_document_kwargs : dict
Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`.
stop_children_kwargs : dict
Keyword arguments that will get passed to :obj:`.should_stop_children`.
write_additional_data : dict
Additional data to write to the current directory. Given as a dict of
{filename: data}. Note that if using FireWorks, dictionary keys cannot contain
the "." character which is typically used to denote file extensions. To avoid
this, use the ":" character, which will automatically be converted to ".". E.g.
``{"my_file:txt": "contents of the file"}``.
"""
name: str = "MP24 PBEsol pre-relaxation"
input_set_generator: VaspInputGenerator = field(
default_factory=lambda: MP24RelaxSet(
xc_functional="PBEsol", user_incar_settings={"LWAVE": True}
)
)
[docs]
@dataclass
class MP24RelaxMaker(BaseVaspMaker):
"""
Maker to create MP2024 relaxation jobs with r2SCAN.
Parameters
----------
name : str
The job name.
input_set_generator : .VaspInputGenerator
A generator used to make the input set.
write_input_set_kwargs : dict
Keyword arguments that will get passed to :obj:`.write_vasp_input_set`.
copy_vasp_kwargs : dict
Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`.
run_vasp_kwargs : dict
Keyword arguments that will get passed to :obj:`.run_vasp`.
task_document_kwargs : dict
Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`.
stop_children_kwargs : dict
Keyword arguments that will get passed to :obj:`.should_stop_children`.
write_additional_data : dict
Additional data to write to the current directory. Given as a dict of
{filename: data}. Note that if using FireWorks, dictionary keys cannot contain
the "." character which is typically used to denote file extensions. To avoid
this, use the ":" character, which will automatically be converted to ".". E.g.
``{"my_file:txt": "contents of the file"}``.
"""
name: str = "MP24 r2SCAN relaxation"
input_set_generator: VaspInputGenerator = field(
default_factory=lambda: MP24RelaxSet(
xc_functional="r2SCAN", user_incar_settings={"LWAVE": True}
)
)
[docs]
@dataclass
class MP24StaticMaker(BaseVaspMaker):
"""
Maker to create MP2024 static jobs with r2SCAN.
Parameters
----------
name : str
The job name.
input_set_generator : .VaspInputGenerator
A generator used to make the input set.
write_input_set_kwargs : dict
Keyword arguments that will get passed to :obj:`.write_vasp_input_set`.
copy_vasp_kwargs : dict
Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`.
run_vasp_kwargs : dict
Keyword arguments that will get passed to :obj:`.run_vasp`.
task_document_kwargs : dict
Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`.
stop_children_kwargs : dict
Keyword arguments that will get passed to :obj:`.should_stop_children`.
write_additional_data : dict
Additional data to write to the current directory. Given as a dict of
{filename: data}. Note that if using FireWorks, dictionary keys cannot contain
the "." character which is typically used to denote file extensions. To avoid
this, use the ":" character, which will automatically be converted to ".". E.g.
``{"my_file:txt": "contents of the file"}``.
"""
name: str = "MP24 r2SCAN static"
input_set_generator: VaspInputGenerator = field(
default_factory=lambda: MP24StaticSet(
xc_functional="r2SCAN",
user_incar_settings={
"LELF": True, # want to save this data?
"KPAR": 1, # b/c LELF = True mandates KPAR = 1
},
)
)