Feat: GW workflow with VASP

src/atomate2/vasp/flows/core.py

@@ -12,6 +12,9 @@
 from atomate2.vasp.jobs.core import (
     HSEBSMaker,
     HSEStaticMaker,
+    MVLGWMaker,
+    MVLNonSCFMaker,
+    MVLStaticMaker,
     NonSCFMaker,
     RelaxMaker,
     StaticMaker,
@@ -171,6 +174,62 @@ def make(self, structure: Structure, prev_dir: str | Path | None = None) -> Flow
         return Flow(jobs, outputs, name=self.name)
 
 
+@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)
+
+
 @dataclass
 class UniformBandStructureMaker(Maker):
     """

src/atomate2/vasp/jobs/core.py

@@ -16,6 +16,7 @@
     HSERelaxSetGenerator,
     HSEStaticSetGenerator,
     HSETightRelaxSetGenerator,
+    MVLGWSetGenerator,
     NonSCFSetGenerator,
     RelaxConstVolSetGenerator,
     RelaxSetGenerator,
@@ -490,6 +491,171 @@ def make(
         return super().make.original(self, structure, prev_dir)
 
 
+@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", ("WAVECAR", "WAVEDER")
+        )
+
+        return super().make.original(self, structure, prev_dir)
+
+
 @dataclass
 class DielectricMaker(BaseVaspMaker):
     """

src/atomate2/vasp/sets/BaseMVLGWSet.yaml

@@ -0,0 +1,143 @@
+# Default VASP settings for GW calculations used by the Materials Virtual Lab.
+INCAR:
+  ALGO: Normal
+  EDIFF: 1.0e-8
+  IBRION: -1
+  ICHARG: 1
+  ISMEAR: 0
+  ISPIN: 2
+  LORBIT: 11
+  LREAL: AUTO
+  LWAVE: true
+  NELM: 100
+  PREC: Accurate
+  SIGMA: 0.01
+  MAGMOM:
+    Ce: 5
+    Ce3+: 1
+    Co: 0.6
+    Co3+: 0.6
+    Co4+: 1
+    Cr: 5
+    Dy3+: 5
+    Er3+: 3
+    Eu: 10
+    Eu2+: 7
+    Eu3+: 6
+    Fe: 5
+    Gd3+: 7
+    Ho3+: 4
+    La3+: 0.6
+    Lu3+: 0.6
+    Mn: 5
+    Mn3+: 4
+    Mn4+: 3
+    Mo: 5
+    Nd3+: 3
+    Ni: 5
+    Pm3+: 4
+    Pr3+: 2
+    Sm3+: 5
+    Tb3+: 6
+    Tm3+: 2
+    V: 5
+    W: 5
+    Yb3+: 1
+KPOINTS:
+  reciprocal_density: 100
+POTCAR_FUNCTIONAL: PBE_54
+POTCAR:
+  Ac: Ac
+  Ag: Ag_sv_GW
+  Al: Al_GW
+  Ar: Ar_GW
+  As: As_GW
+  At: At_d_GW
+  Au: Au_sv_GW
+  B: B_GW
+  Ba: Ba_sv_GW
+  Be: Be_sv_GW
+  Bi: Bi_d_GW
+  Br: Br_GW
+  C: C_GW
+  Ca: Ca_sv_GW
+  Cd: Cd_sv_GW
+  Ce: Ce_GW
+  Cl: Cl_GW
+  Co: Co_sv_GW
+  Cr: Cr_sv_GW
+  Cs: Cs_sv_GW
+  Cu: Cu_sv_GW
+  Dy: Dy_3
+  Er: Er_3
+  Eu: Eu
+  F: F_GW
+  Fe: Fe_sv_GW
+  Ga: Ga_d_GW
+  Gd: Gd
+  Ge: Ge_d_GW
+  H: H_GW
+  He: He_GW
+  Hf: Hf_sv_GW
+  Hg: Hg_sv_GW
+  Ho: Ho_3
+  I: I_GW
+  In: In_d_GW
+  Ir: Ir_sv_GW
+  K: K_sv_GW
+  Kr: Kr_GW
+  La: La_GW
+  Li: Li_sv_GW
+  Lu: Lu_3
+  Mg: Mg_sv_GW
+  Mn: Mn_sv_GW
+  Mo: Mo_sv_GW
+  N: N_GW
+  Na: Na_sv_GW
+  Nb: Nb_sv_GW
+  Nd: Nd_3
+  Ne: Ne_GW
+  Ni: Ni_sv_GW
+  Np: Np
+  O: O_GW
+  Os: Os_sv_GW
+  P: P_GW
+  Pa: Pa
+  Pb: Pb_d_GW
+  Pd: Pd_sv_GW
+  Pm: Pm_3
+  Po: Po_d_GW
+  Pr: Pr_3
+  Pt: Pt_sv_GW
+  Pu: Pu
+  Rb: Rb_sv_GW
+  Re: Re_sv_GW
+  Rh: Rh_sv_GW
+  Rn: Rn_d_GW
+  Ru: Ru_sv_GW
+  S: S_GW
+  Sb: Sb_d_GW
+  Sc: Sc_sv_GW
+  Se: Se_GW
+  Si: Si_GW
+  Sm: Sm_3
+  Sn: Sn_d_GW
+  Sr: Sr_sv_GW
+  Ta: Ta_sv_GW
+  Tb: Tb_3
+  Tc: Tc_sv_GW
+  Te: Te_GW
+  Th: Th
+  Ti: Ti_sv_GW
+  Tl: Tl_d_GW
+  Tm: Tm_3
+  U: U
+  V: V_sv_GW
+  W: W_sv_GW
+  Xe: Xe_GW
+  Y: Y_sv_GW
+  # 2023-05-02: change Yb_2 to Yb_3 as Yb_2 gives incorrect thermodynamics for most systems with Yb3+
+  # https://github.com/materialsproject/pymatgen/issues/2968
+  Yb: Yb_3
+  Zn: Zn_sv_GW
+  Zr: Zr_sv_GW