"""
Module defining Materials Project workflows.
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
import logging
from dataclasses import dataclass, field
from typing import TYPE_CHECKING
from jobflow import Flow, Maker
from atomate2.lobster.jobs import LobsterMaker
from atomate2.vasp.flows.core import DoubleRelaxMaker
from atomate2.vasp.flows.lobster import VaspLobsterMaker
from atomate2.vasp.jobs.mp import (
MPGGARelaxMaker,
MPGGAStaticMaker,
MPMetaGGARelaxMaker,
MPMetaGGAStaticMaker,
MPPreRelaxMaker,
)
from atomate2.vasp.sets.mp import MPGGAStaticSetGenerator
logger = logging.getLogger(__name__)
if TYPE_CHECKING:
from pathlib import Path
from pymatgen.core.structure import Structure
from atomate2.vasp.jobs.base import BaseVaspMaker
[docs]
@dataclass
class MPGGADoubleRelaxMaker(DoubleRelaxMaker):
"""MP GGA double relaxation workflow.
Parameters
----------
name : str
Name of the flows produced by this maker.
relax_maker1 : .BaseVaspMaker
Maker to generate the first relaxation.
relax_maker2 : .BaseVaspMaker
Maker to generate the second relaxation.
"""
name: str = "MP GGA double relax"
relax_maker1: Maker | None = field(default_factory=MPGGARelaxMaker)
relax_maker2: Maker = field(
default_factory=lambda: MPGGARelaxMaker(
copy_vasp_kwargs={"additional_vasp_files": ("WAVECAR", "CHGCAR")}
)
)
[docs]
@dataclass
class MPGGADoubleRelaxStaticMaker(Maker):
"""
Maker to perform a VASP GGA relaxation workflow with MP settings.
Only the middle job performing a PBE relaxation is non-optional.
Parameters
----------
name : str
Name of the flows produced by this maker.
relax_maker : .BaseVaspMaker
Maker to generate the relaxation.
static_maker : .BaseVaspMaker
Maker to generate the static calculation before the relaxation.
"""
name: str = "MP GGA relax"
relax_maker: Maker = field(default_factory=MPGGADoubleRelaxMaker)
static_maker: Maker | None = field(
default_factory=lambda: MPGGAStaticMaker(
copy_vasp_kwargs={"additional_vasp_files": ("WAVECAR", "CHGCAR")}
)
)
[docs]
def make(self, structure: Structure, prev_dir: str | Path | None = None) -> Flow:
"""
1, 2 or 3-step flow with optional pre-relax and final static jobs.
Parameters
----------
structure : .Structure
A pymatgen structure object.
prev_dir : str or Path or None
A previous VASP calculation directory to copy output files from.
Returns
-------
Flow
A flow containing the MP relaxation workflow.
"""
relax_flow = self.relax_maker.make(structure=structure, prev_dir=prev_dir)
output = relax_flow.output
jobs = [relax_flow]
if self.static_maker:
# Run a static calculation
static_job = self.static_maker.make(
structure=output.structure, prev_dir=output.dir_name
)
output = static_job.output
jobs += [static_job]
return Flow(jobs=jobs, output=output, name=self.name)
# update potcars to 54, use correct W potcar
# use staticmaker for compatibility
[docs]
@dataclass
class MPVaspLobsterMaker(VaspLobsterMaker):
"""
Maker to perform a Lobster computation.
The calculations performed are:
1. Optional optimization.
2. Static calculation with ISYM=0.
3. Several Lobster computations testing several basis sets are performed.
.. Note::
The basis sets can only be changed with yaml files.
Parameters
----------
name : str
Name of the flows produced by this maker.
relax_maker : .BaseVaspMaker or None
A maker to perform a relaxation on the bulk. Set to ``None`` to skip the
bulk relaxation.
lobster_static_maker : .BaseVaspMaker
A maker to perform the computation of the wavefunction before the static
run. Cannot be skipped. It can be LOBSTERUNIFORM or LobsterStaticMaker()
lobster_maker : .LobsterMaker
A maker to perform the Lobster run.
delete_wavecars : bool
If true, all WAVECARs will be deleted after the run.
address_min_basis : str
A path to a yaml file including basis set information.
address_max_basis : str
A path to a yaml file including basis set information.
"""
name: str = "lobster"
relax_maker: BaseVaspMaker | None = field(default_factory=MPGGADoubleRelaxMaker)
lobster_static_maker: BaseVaspMaker = field(
default_factory=lambda: MPGGAStaticMaker(
input_set_generator=MPGGAStaticSetGenerator(
user_potcar_functional="PBE_54",
user_potcar_settings={"W": "W_sv"},
user_kpoints_settings={"reciprocal_density": 310},
user_incar_settings={
"EDIFF": 1e-6,
"NSW": 0,
"LWAVE": True,
"ISYM": 0,
"IBRION": -1,
"ISMEAR": -5,
"LORBIT": 11,
"ALGO": "Normal",
},
)
)
)
lobster_maker: LobsterMaker | None = field(default_factory=LobsterMaker)
delete_wavecars: bool = True
address_min_basis: str | None = None
address_max_basis: str | None = None