Materials Project GGA and meta-GGA workflows

src/atomate2/common/flows/defect.py

@@ -51,7 +51,7 @@ class ConfigurationCoordinateMaker(Maker):
 
     relax_maker: Maker
     static_maker: Maker
-    name: str = "config. coordinate"
+    name: str = "config coordinate"
     distortions: tuple[float, ...] = DEFAULT_DISTORTIONS
 
     def make(

src/atomate2/common/jobs/defect.py

@@ -218,7 +218,7 @@ def get_supercell_from_prv_calc(
         Output containing the supercell transformation and the dir_name
     """
     sc_structure = structure_from_prv(prv_calc_dir)
-    (sc_mat_prv, _) = get_matched_structure_mapping(
+    sc_mat_prv, _ = get_matched_structure_mapping(
         uc_struct=uc_structure, sc_struct=sc_structure
     )
 

src/atomate2/vasp/flows/core.py

@@ -21,6 +21,7 @@
 if TYPE_CHECKING:
     from pathlib import Path
 
+    from jobflow import Job
     from pymatgen.core.structure import Structure
 
     from atomate2.vasp.jobs.base import BaseVaspMaker
@@ -56,7 +57,7 @@ class DoubleRelaxMaker(Maker):
     """
 
     name: str = "double relax"
-    relax_maker1: BaseVaspMaker = field(default_factory=RelaxMaker)
+    relax_maker1: BaseVaspMaker | None = field(default_factory=RelaxMaker)
     relax_maker2: BaseVaspMaker = field(default_factory=RelaxMaker)
 
     def make(self, structure: Structure, prev_vasp_dir: str | Path | None = None):
@@ -75,8 +76,14 @@ def make(self, structure: Structure, prev_vasp_dir: str | Path | None = None):
         Flow
             A flow containing two relaxations.
         """
-        relax1 = self.relax_maker1.make(structure, prev_vasp_dir=prev_vasp_dir)
-        relax1.name += " 1"
+        jobs: list[Job] = []
+        if self.relax_maker1:
+            # Run a pre-relaxation
+            relax1 = self.relax_maker1.make(structure, prev_vasp_dir=prev_vasp_dir)
+            relax1.name += " 1"
+            jobs += [relax1]
+            structure = relax1.output.structure
+            prev_vasp_dir = relax1.output.dir_name
 
         relax2 = self.relax_maker2.make(
             relax1.output.structure, prev_vasp_dir=relax1.output.dir_name
@@ -352,7 +359,7 @@ class HSELineModeBandStructureMaker(LineModeBandStructureMaker):
 @dataclass
 class RelaxBandStructureMaker(Maker):
     """
-    Make to create a flow with a relaxation and then band structure calculations.
+    Maker to create a flow with a relaxation and then band structure calculations.
 
     By default, this workflow generates relaxations using the :obj:`.DoubleRelaxMaker`.
 

src/atomate2/vasp/flows/defect.py

@@ -62,9 +62,7 @@
             user_kpoints_settings=SPECIAL_KPOINT
         ),
         task_document_kwargs={"store_volumetric_data": ["locpot"]},
-        copy_vasp_kwargs={
-            "additional_vasp_files": ("WAVECAR",),
-        },
+        copy_vasp_kwargs={"additional_vasp_files": ("WAVECAR",)},
     ),
 )
 GRID_KEYS = ["NGX", "NGY", "NGZ", "NGXF", "NGYF", "NGZF"]
@@ -251,7 +249,7 @@ class ConfigurationCoordinateMaker(defect_flows.ConfigurationCoordinateMaker):
     static_maker: BaseVaspMaker = field(
         default_factory=lambda: StaticMaker(input_set_generator=DEFECT_STATIC_GENERATOR)
     )
-    name: str = "config. coordinate"
+    name: str = "config coordinate"
 
 
 @dataclass

src/atomate2/vasp/flows/mp.py

@@ -0,0 +1,224 @@
+"""
+Module defining flows for Materials Project workflows.
+
+Reference: https://doi.org/10.1103/PhysRevMaterials.6.013801
+"""
+
+from __future__ import annotations
+
+from dataclasses import dataclass, field
+from typing import TYPE_CHECKING, Sequence
+
+from jobflow import Flow, Maker
+
+from atomate2.vasp.flows.core import DoubleRelaxMaker
+from atomate2.vasp.jobs.mp import (
+    MPGGARelaxMaker,
+    MPGGAStaticMaker,
+    MPMetaGGARelaxMaker,
+    MPMetaGGAStaticMaker,
+)
+
+if TYPE_CHECKING:
+    from pathlib import Path
+
+    from jobflow import Job
+    from pymatgen.core.structure import Structure
+
+    from atomate2.vasp.jobs.base import BaseVaspMaker
+
+
+@dataclass
+class MPGGADoubleRelaxMaker(DoubleRelaxMaker):
+    """MP GGA double relaxation workflow.
+
+    Parameters
+    ----------
+    name : str
+        Name of the flows produced by this maker.
+    pre_relax_maker : .BaseVaspMaker
+        Maker to generate the first relaxation.
+    relax_maker : .BaseVaspMaker
+        Maker to generate the second relaxation.
+    copy_vasp_files : Sequence[str] or None
+        VASP files to copy from the previous calculation directory.
+    """
+
+    name: str = "MP GGA double relax"
+    pre_relax_maker: BaseVaspMaker | None = field(default_factory=MPGGARelaxMaker)
+    relax_maker: BaseVaspMaker = field(default_factory=MPGGARelaxMaker)
+    copy_vasp_files: Sequence[str] | None = ("WAVECAR", "CHGCAR")
+
+    def __post_init__(self):
+        """Set the copy_vasp_kwargs for the relax_maker."""
+        self.relax_maker.copy_vasp_kwargs.setdefault(
+            "additional_vasp_files", self.copy_vasp_files
+        )
+
+
+@dataclass
+class MPMetaGGADoubleRelaxMaker(DoubleRelaxMaker):
+    """MP meta-GGA double relaxation workflow.
+
+    Parameters
+    ----------
+    name : str
+        Name of the flows produced by this maker.
+    pre_relax_maker : .BaseVaspMaker
+        Maker to generate the first relaxation.
+    relax_maker : .BaseVaspMaker
+        Maker to generate the second relaxation.
+    copy_vasp_files : Sequence[str] or None
+        VASP files to copy from the previous calculation directory.
+    """
+
+    name: str = "MP GGA double relax"
+    pre_relax_maker: BaseVaspMaker | None = field(default_factory=MPMetaGGARelaxMaker)
+    relax_maker: BaseVaspMaker = field(default_factory=MPMetaGGARelaxMaker)
+    copy_vasp_files: Sequence[str] | None = ("WAVECAR", "CHGCAR")
+
+    def __post_init__(self):
+        """Set the copy_vasp_kwargs for the relax_maker."""
+        self.relax_maker.copy_vasp_kwargs.setdefault(
+            "additional_vasp_files", self.copy_vasp_files
+        )
+
+
+@dataclass
+class MPGGADoubleRelaxStatic(Maker):
+    """
+    Maker to perform a VASP GGA relaxation workflow with MP settings.
+
+    Parameters
+    ----------
+    name : str
+        Name of the flows produced by this maker.
+    pre_relax_maker : .BaseVaspMaker
+        Maker to generate the first relaxation.
+    relax_maker : .BaseVaspMaker
+        Maker to generate the second relaxation.
+    static_maker : .BaseVaspMaker
+        Maker to generate the static calculation before the relaxation.
+    copy_vasp_files : Sequence[str] or None
+        VASP files to copy from the previous calculation directory.
+    """
+
+    name: str = "MP GGA relax"
+    relax_maker: BaseVaspMaker = field(default_factory=MPGGADoubleRelaxMaker)
+    static_maker: BaseVaspMaker | None = field(default_factory=MPGGAStaticMaker)
+    copy_vasp_files: Sequence[str] | None = ("WAVECAR", "CHGCAR")
+    GGA_plus_U: bool = False
+
+    def make(self, structure: Structure, prev_vasp_dir: str | Path | None = None):
+        """
+        1, 2 or 3-step flow with optional pre-relax and final static jobs.
+
+        Parameters
+        ----------
+        structure : .Structure
+            A pymatgen structure object.
+        prev_vasp_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.
+        """
+        self.relax_maker.copy_vasp_kwargs.setdefault(
+            "additional_vasp_files", self.copy_vasp_files
+        )
+        jobs: list[Job] = []
+
+        self.relax_maker.copy_vasp_kwargs = {
+            "additional_vasp_files": self.copy_vasp_files
+        }
+        relax_job = self.relax_maker.make(
+            structure=structure, prev_vasp_dir=prev_vasp_dir
+        )
+        output = relax_job.output
+        jobs += [relax_job]
+
+        if self.static_maker:
+            # Run a static calculation
+            self.static_maker.copy_vasp_kwargs = {
+                "additional_vasp_files": self.copy_vasp_files
+            }
+
+            static_job = self.static_maker.make(
+                structure=output.structure, prev_vasp_dir=output.dir_name
+            )
+            output = static_job.output
+            jobs += [static_job]
+
+        return Flow(jobs, output, name=self.name)
+
+
+@dataclass
+class MPMetaGGADoubleRelaxStatic(MPGGADoubleRelaxMaker):
+    """
+    1, 2 or 3-step flow with optional pre-relax and final static jobs.
+
+    Parameters
+    ----------
+    name : str
+        Name of the flows produced by this maker.
+    pre_relax_maker : .BaseVaspMaker
+        Maker to generate the first relaxation.
+    relax_maker : .BaseVaspMaker
+        Maker to generate the second relaxation.
+    static_maker : .BaseVaspMaker
+        Maker to generate the static calculation before the relaxation.
+    copy_vasp_files : Sequence[str] or None
+        VASP files to copy from the previous calculation directory.
+    """
+
+    name: str = "MP Meta-GGA relax"
+    relax_maker: BaseVaspMaker = field(default_factory=MPMetaGGADoubleRelaxMaker)
+    static_maker: BaseVaspMaker | None = field(default_factory=MPMetaGGAStaticMaker)
+    copy_vasp_files: Sequence[str] | None = ("WAVECAR", "CHGCAR")
+
+    def make(self, structure: Structure, prev_vasp_dir: str | Path | None = None):
+        """
+        Create a 2-step flow with a cheap pre-relaxation followed by a high-quality one.
+
+        An optional static calculation can be performed before the relaxation.
+
+        Parameters
+        ----------
+        structure : .Structure
+            A pymatgen structure object.
+        prev_vasp_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.
+        """
+        self.relax_maker.copy_vasp_kwargs.setdefault(
+            "additional_vasp_files", self.copy_vasp_files
+        )
+        jobs: list[Job] = []
+
+        self.relax_maker.copy_vasp_kwargs = {
+            "additional_vasp_files": self.copy_vasp_files
+        }
+        relax_job = self.relax_maker.make(
+            structure=structure, prev_vasp_dir=prev_vasp_dir
+        )
+        output = relax_job.output
+        jobs += [relax_job]
+
+        if self.static_maker:
+            # Run a static calculation (typically r2SCAN)
+            self.static_maker.copy_vasp_kwargs = {
+                "additional_vasp_files": self.copy_vasp_files
+            }
+            static_job = self.static_maker.make(
+                structure=output.structure, prev_vasp_dir=output.dir_name
+            )
+            output = static_job.output
+            jobs += [static_job]
+
+        return Flow(jobs, output=output, name=self.name)

src/atomate2/vasp/jobs/base.py

@@ -183,7 +183,9 @@ class BaseVaspMaker(Maker):
     write_additional_data: dict = field(default_factory=dict)
 
     @vasp_job
-    def make(self, structure: Structure, prev_vasp_dir: str | Path | None = None):
+    def make(
+        self, structure: Structure, prev_vasp_dir: str | Path | None = None
+    ) -> Response:
         """
         Run a VASP calculation.
 
@@ -193,6 +195,11 @@ def make(self, structure: Structure, prev_vasp_dir: str | Path | None = None):
             A pymatgen structure object.
         prev_vasp_dir : str or Path or None
             A previous VASP calculation directory to copy output files from.
+
+        Returns
+        -------
+            Response: A response object containing the output, detours and stop
+                commands of the VASP run.
         """
         # copy previous inputs
         from_prev = prev_vasp_dir is not None

src/atomate2/vasp/jobs/defect.py

@@ -45,7 +45,7 @@ def calculate_finite_diff(
 ):
     """Run a post-processing VASP job for the finite difference overlap.
 
-    Reads the WAVECAR file and computs the desired quantities. This can be used in
+    Reads the WAVECAR file and computes the desired quantities. This can be used in
     cases where data from the same calculation is used multiple times.
 
     Since all of the standard outputs are presumably already stored in the database,