Feat: GW workflow with VASP

src/atomate2/vasp/flows/mvl.py

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+"""Materials Virtual Lab (MVL) VASP flows."""
+
+from __future__ import annotations
+
+from dataclasses import dataclass, field
+from typing import TYPE_CHECKING
+
+from jobflow import Flow, Maker
+
+from atomate2.vasp.jobs.mvl import MVLGWMaker, MVLNonSCFMaker, MVLStaticMaker
+
+if TYPE_CHECKING:
+    from pathlib import Path
+
+    from pymatgen.core.structure import Structure
+
+    from atomate2.vasp.jobs.base import BaseVaspMaker
+
+
+@dataclass
+class MVLGWBandStructureMaker(Maker):
+    """
+    Maker to generate VASP band structures with Materials Virtual Lab GW setup.
+
+    .. warning::
+        This workflow is only compatible with the Materials Virtual Lab GW setup,
+        and it may require additional benchmarks. Please use with caution.
+
+    Parameters
+    ----------
+    name : str
+        Name of the flows produced by this maker.
+    gw_maker : .BaseVaspMaker
+        The maker to use for the GW calculation.
+    """
+
+    name: str = "MVL G0W0 band structure"
+    static_maker: BaseVaspMaker = field(default_factory=MVLStaticMaker)
+    nscf_maker: BaseVaspMaker = field(default_factory=MVLNonSCFMaker)
+    gw_maker: BaseVaspMaker = field(default_factory=MVLGWMaker)
+
+    def make(self, structure: Structure, prev_dir: str | Path | None = None) -> Flow:
+        """
+        Create a band structure flow.
+
+        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 band structure flow.
+        """
+        static_job = self.static_maker.make(structure, prev_dir=prev_dir)
+        nscf_job = self.nscf_maker.make(
+            static_job.output.structure, prev_dir=static_job.output.dir_name
+        )
+        gw_job = self.gw_maker.make(
+            nscf_job.output.structure, prev_dir=nscf_job.output.dir_name
+        )
+        jobs = [static_job, nscf_job, gw_job]
+
+        outputs = {
+            "static": static_job.output,
+            "nscf": nscf_job.output,
+            "gw": gw_job.output,
+        }
+
+        return Flow(jobs, outputs, name=self.name)

src/atomate2/vasp/jobs/mvl.py

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+"""Core jobs for running VASP calculations."""
+
+from __future__ import annotations
+
+import logging
+from dataclasses import dataclass, field
+from typing import TYPE_CHECKING
+
+from atomate2.vasp.jobs.base import BaseVaspMaker, vasp_job
+from atomate2.vasp.sets.mvl import MVLGWSetGenerator
+
+if TYPE_CHECKING:
+    from pathlib import Path
+
+    from jobflow import Response
+    from pymatgen.core.structure import Structure
+
+    from atomate2.vasp.sets.base import VaspInputGenerator
+
+
+logger = logging.getLogger(__name__)
+
+
+@dataclass
+class MVLStaticMaker(BaseVaspMaker):
+    """
+    Maker to create a static calculation compatible with Materials Virtual Lab GW jobs.
+
+    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 = "MVL static"
+    input_set_generator: VaspInputGenerator = field(default_factory=MVLGWSetGenerator)
+
+    @vasp_job
+    def make(
+        self,
+        structure: Structure,
+        prev_dir: str | Path | None = None,
+    ) -> Response:
+        """
+        Run a static calculation compatible with later Materials Virtual Lab GW 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.
+        """
+        self.input_set_generator.mode = "STATIC"
+
+        return super().make.original(self, structure, prev_dir)
+
+
+@dataclass
+class MVLNonSCFMaker(BaseVaspMaker):
+    """
+    Maker to create a non-scf calculation compatible with Materials Virtual Lab GW jobs.
+
+    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 = "MVL nscf"
+    input_set_generator: VaspInputGenerator = field(default_factory=MVLGWSetGenerator)
+
+    @vasp_job
+    def make(
+        self,
+        structure: Structure,
+        prev_dir: str | Path | None = None,
+    ) -> Response:
+        """
+        Run a static calculation compatible with later Materials Virtual Lab GW 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.
+        """
+        self.input_set_generator.mode = "DIAG"
+        self.copy_vasp_kwargs.setdefault("additional_vasp_files", ("CHGCAR",))
+
+        return super().make.original(self, structure, prev_dir)
+
+
+@dataclass
+class MVLGWMaker(BaseVaspMaker):
+    """
+    Maker to create Materials Virtual Lab GW jobs.
+
+    This class can make the jobs for the typical three stapes of the GW calculation.
+
+    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 = "MVL G0W0"
+    input_set_generator: VaspInputGenerator = field(default_factory=MVLGWSetGenerator)
+
+    @vasp_job
+    def make(
+        self,
+        structure: Structure,
+        prev_dir: str | Path | None = None,
+    ) -> Response:
+        """
+        Run a Materials Virtual Lab GW band structure VASP job.
+
+        Parameters
+        ----------
+        structure : .Structure
+            A pymatgen structure object.
+        prev_dir : str or Path or None
+            A previous VASP calculation directory to copy output files from.
+        """
+        self.input_set_generator.mode = "GW"
+        self.copy_vasp_kwargs.setdefault(
+            "additional_vasp_files", ("CHGCAR", "WAVECAR", "WAVEDER")
+        )
+
+        return super().make.original(self, structure, prev_dir)

src/atomate2/vasp/sets/mvl.py

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+"""Module defining Materials Virtual Lab (MVL) VASP input set generators."""
+
+from __future__ import annotations
+
+import logging
+from dataclasses import dataclass
+
+from pymatgen.io.vasp.sets import MVLGWSet
+
+logger = logging.getLogger(__name__)
+
+
+@dataclass
+class MVLGWSetGenerator(MVLGWSet):
+    """
+    Materials Virtual Lab GW input set generator.
+
+    To generate Materials Virtual Lab input sets for static,
+    diag and GW calculations.
+
+    Parameters
+    ----------
+    mode
+        The mode of the calculation. Options are "STATIC", "DIAG", and "GW".
+    nbands_factor
+        Multiplicative factor for NBANDS when starting from a previous calculation.
+        Choose a higher number if you are doing an LOPTICS calculation.
+    **kwargs
+        Other keyword arguments that will be passed to :obj:`VaspInputGenerator`
+    """
+
+    reciprocal_density: float = 100
+    mode: str = "STATIC"
+    copy_wavecar: bool = True
+
+    @property
+    def incar_updates(self) -> dict:
+        """Get updates to the INCAR for a Materials Virtual Lab GW calculation.
+
+        Returns
+        -------
+        dict
+            A dictionary of updates to apply.
+        """
+        return super().incar_updates

tests/test_data/vasp/Si_G0W0/MVL_G0W0/inputs/INCAR

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+ALGO = Gw0
+ENCUTGW = 250
+ICHARG = 1
+ISMEAR = 0
+ISPIN = 1
+LORBIT = 11
+LREAL = Auto
+LWAVE = True
+NBANDS = 48
+NELM = 1
+NOMEGA = 80
+PREC = Accurate
+SIGMA = 0.01

tests/test_data/vasp/Si_G0W0/MVL_G0W0/inputs/KPOINTS

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+pymatgen with grid density = 61 / number of atoms
+0
+Gamma
+3 3 3

tests/test_data/vasp/Si_G0W0/MVL_G0W0/inputs/POSCAR

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+Si2
+1.0
+   0.0000000000000000    2.7300000000000000    2.7300000000000000
+   2.7300000000000000    0.0000000000000000    2.7300000000000000
+   2.7300000000000000    2.7300000000000000    0.0000000000000000
+Si
+2
+direct
+   0.0000000000000000    0.0000000000000000    0.0000000000000000 Si
+   0.2500000000000000    0.2500000000000000    0.2500000000000000 Si

tests/test_data/vasp/Si_G0W0/MVL_G0W0/inputs/POTCAR.spec

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+Si_GW

tests/test_data/vasp/Si_G0W0/MVL_G0W0/outputs/POTCAR.spec

@@ -0,0 +1 @@
+Si_GW

tests/test_data/vasp/Si_G0W0/MVL_nscf/inputs/INCAR

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+ALGO = Exact
+EDIFF = 1e-08
+ICHARG = 1
+ISMEAR = 0
+ISPIN = 1
+LOPTICS = True
+LORBIT = 11
+LPEAD = True
+LREAL = Auto
+LWAVE = True
+NBANDS = 48
+NELM = 1
+PREC = Accurate
+SIGMA = 0.01

tests/test_data/vasp/Si_G0W0/MVL_nscf/inputs/KPOINTS

@@ -0,0 +1,4 @@
+pymatgen with grid density = 61 / number of atoms
+0
+Gamma
+3 3 3

tests/test_data/vasp/Si_G0W0/MVL_nscf/inputs/POSCAR

@@ -0,0 +1,10 @@
+Si2
+1.0
+   0.0000000000000000    2.7300000000000000    2.7300000000000000
+   2.7300000000000000    0.0000000000000000    2.7300000000000000
+   2.7300000000000000    2.7300000000000000    0.0000000000000000
+Si
+2
+direct
+   0.0000000000000000    0.0000000000000000    0.0000000000000000 Si
+   0.2500000000000000    0.2500000000000000    0.2500000000000000 Si

tests/test_data/vasp/Si_G0W0/MVL_nscf/inputs/POTCAR.spec

@@ -0,0 +1 @@
+Si_GW

tests/test_data/vasp/Si_G0W0/MVL_nscf/outputs/POTCAR.spec

@@ -0,0 +1 @@
+Si_GW

tests/test_data/vasp/Si_G0W0/MVL_static/inputs/INCAR

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+ALGO = Normal
+EDIFF = 1e-08
+ICHARG = 1
+ISMEAR = 0
+ISPIN = 1
+LORBIT = 11
+LREAL = Auto
+LWAVE = True
+NELM = 100
+PREC = Accurate
+SIGMA = 0.01

tests/test_data/vasp/Si_G0W0/MVL_static/inputs/KPOINTS

@@ -0,0 +1,4 @@
+pymatgen with grid density = 61 / number of atoms
+0
+Gamma
+3 3 3