add adapted makers

autoplex/data/flows.py

@@ -7,6 +7,7 @@
 
 if TYPE_CHECKING:
     from atomate2.vasp.jobs.base import BaseVaspMaker
+    from atomate2.vasp.sets.base import VaspInputGenerator
     from emmet.core.math import Matrix3D
     from pymatgen.core.structure import Species, Structure
 from atomate2.common.jobs.phonons import (
@@ -28,6 +29,100 @@
 __all__ = ["RandomStructuresDataGenerator", "IsoAtomMaker"]
 
 
+@dataclass
+class APPhononDisplacementMaker(PhononDisplacementMaker):
+    """Adapted phonon displacement maker for static calculation.
+
+    The input set is for a static run same as PhononDisplacementMaker.
+    Only difference is Spin polarization is switched off and Gaussian smearing is used
+
+    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"}``.
+    """
+
+    input_set_generator: VaspInputGenerator = field(
+        default_factory=lambda: StaticSetGenerator(
+            user_kpoints_settings={"reciprocal_density": 100},
+            user_incar_settings={
+                "IBRION": 2,
+                "ISPIN": 1,
+                "ISMEAR": 0,
+                "ISIF": 3,
+                "ENCUT": 700,
+                "EDIFF": 1e-7,
+                "LAECHG": False,
+                "LREAL": False,
+                "ALGO": "Normal",
+                "NSW": 0,
+                "LCHARG": False,
+            },
+            auto_ispin=False,
+        )
+    )
+
+
+@dataclass
+class IsoAtomStaticMaker(StaticMaker):
+    """
+    Maker to create Isolated atoms static 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 = "static"
+    input_set_generator: VaspInputGenerator = field(
+        default_factory=lambda: StaticSetGenerator(
+            user_kpoints_settings={"reciprocal_density": 1},
+            user_incar_settings={
+                "ISPIN": 1,
+                "LAECHG": False,
+                "ISMEAR": 0,
+            },
+        )
+    )
+
+
 @dataclass
 class RandomStructuresDataGenerator(Maker):
     """
@@ -163,6 +258,7 @@ def make(self, all_species: list[Species]):
                     user_kpoints_settings={"grid_density": 1},
                 ),
             ).make(iso_atom)
+
             isoatom_calcs = update_user_incar_settings(
                 isoatom_calcs,
                 {"NPAR": 4, "ISPIN": 1, "LAECHG": False, "ISMEAR": 0},