Merge pull request #652 from janosh/main

Replace deprecated LepsFW with equivalent DFPTFW

Author: utf

atomate/vasp/fireworks/core.py

@@ -591,122 +591,6 @@ def __init__(
         super().__init__(t, parents=parents, name=fw_name, **kwargs)
 
 
-class LepsFW(Firework):
-    def __init__(
-        self,
-        structure,
-        name="static dielectric",
-        vasp_cmd=VASP_CMD,
-        copy_vasp_outputs=True,
-        db_file=DB_FILE,
-        parents=None,
-        phonon=False,
-        mode=None,
-        displacement=None,
-        user_incar_settings=None,
-        **kwargs,
-    ):
-        """
-        Standard static calculation Firework for dielectric constants using DFPT.
-
-        Args:
-            structure (Structure): Input structure. If copy_vasp_outputs, used only to set the
-                name of the FW.
-            name (str): Name for the Firework.
-            vasp_cmd (str): Command to run vasp.
-            copy_vasp_outputs (bool): Whether to copy outputs from previous
-                run. Defaults to True.
-            db_file (str): Path to file specifying db credentials.
-            parents (Firework): Parents of this particular Firework.
-                FW or list of FWS.
-            phonon (bool): Whether or not to extract normal modes and pass it. This argument along
-                with the mode and displacement arguments must be set for the calculation of
-                dielectric constant in the Raman tensor workflow.
-            mode (int): normal mode index.
-            displacement (float): displacement along the normal mode in Angstroms.
-            user_incar_settings (dict): Parameters in INCAR to override
-            **kwargs: Other kwargs that are passed to Firework.__init__.
-        """
-        warnings.warn(
-            "This firework will be removed soon. Use DFPTFW and/or RamanFW fireworks."
-        )
-        user_incar_settings = user_incar_settings or {}
-        t = []
-
-        if copy_vasp_outputs:
-            t.append(
-                CopyVaspOutputs(
-                    calc_loc=True, additional_files=["CHGCAR"], contcar_to_poscar=True
-                )
-            )
-            t.append(
-                WriteVaspStaticFromPrev(
-                    lepsilon=True,
-                    other_params={"user_incar_settings": user_incar_settings},
-                )
-            )
-        else:
-            vasp_input_set = MPStaticSet(
-                structure, lepsilon=True, user_incar_settings=user_incar_settings
-            )
-            t.append(
-                WriteVaspFromIOSet(structure=structure, vasp_input_set=vasp_input_set)
-            )
-
-        if phonon:
-            if mode is None and displacement is None:
-                name = "{} {}".format("phonon", name)
-                t.append(RunVaspCustodian(vasp_cmd=vasp_cmd))
-                t.append(
-                    pass_vasp_result(
-                        {
-                            "structure": "a>>final_structure",
-                            "eigenvals": "a>>normalmode_eigenvals",
-                            "eigenvecs": "a>>normalmode_eigenvecs",
-                        },
-                        parse_eigen=True,
-                        mod_spec_key="normalmodes",
-                    )
-                )
-            else:
-                name = "raman_{}_{} {}".format(str(mode), str(displacement), name)
-                key = f"{mode}_{displacement}".replace("-", "m").replace(".", "d")
-                pass_fw = pass_vasp_result(
-                    pass_dict={
-                        "mode": mode,
-                        "displacement": displacement,
-                        "epsilon": "a>>epsilon_static",
-                    },
-                    mod_spec_key="raman_epsilon->" + key,
-                    parse_eigen=True,
-                )
-                t.extend(
-                    [
-                        WriteNormalmodeDisplacedPoscar(
-                            mode=mode, displacement=displacement
-                        ),
-                        RunVaspCustodian(vasp_cmd=vasp_cmd),
-                        pass_fw,
-                    ]
-                )
-        else:
-            t.append(RunVaspCustodian(vasp_cmd=vasp_cmd))
-
-        t.extend(
-            [
-                PassCalcLocs(name=name),
-                VaspToDb(db_file=db_file, additional_fields={"task_label": name}),
-            ]
-        )
-
-        super().__init__(
-            t,
-            parents=parents,
-            name=f"{structure.composition.reduced_formula}-{name}",
-            **kwargs,
-        )
-
-
 class DFPTFW(Firework):
     def __init__(
         self,

atomate/vasp/workflows/base/library/dielectric_constant.yaml

@@ -4,6 +4,6 @@ fireworks:
 - fw: atomate.vasp.fireworks.core.OptimizeFW
   params:
     ediffg: -0.05
-- fw: atomate.vasp.fireworks.core.LepsFW
+- fw: atomate.vasp.fireworks.core.DFPTFW
   params:
     parents: 0

atomate/vasp/workflows/base/library/dielectric_constant_no_opt.yaml

@@ -1,6 +1,6 @@
 # static dielectric constant
 # Author: Anubhav Jain ([email protected])
 fireworks:
-- fw: atomate.vasp.fireworks.core.LepsFW
+- fw: atomate.vasp.fireworks.core.DFPTFW
   params:
     copy_vasp_outputs: False

atomate/vasp/workflows/base/library/piezoelectric_constant.yaml

@@ -5,7 +5,7 @@ fireworks:
   params:
     ediffg: -0.05
     force_gamma: False
-- fw: atomate.vasp.fireworks.core.LepsFW
+- fw: atomate.vasp.fireworks.core.DFPTFW
   params:
     name: "static piezoelectric"
     user_incar_settings:

docs/_sources/creating_workflows.rst.txt

@@ -89,7 +89,7 @@ Once you have identified each calculation or analysis step as a Firework in our
 * TransmuterFW
 * HSEBSFW
 * NonSCFFW
-* LepsFW
+* DFPTFW
 * SOCFW
 * MDFW
 * BoltztrapFW

docs_rst/creating_workflows.rst

@@ -89,7 +89,7 @@ Once you have identified each calculation or analysis step as a Firework in our
 * TransmuterFW
 * HSEBSFW
 * NonSCFFW
-* LepsFW
+* DFPTFW
 * SOCFW
 * MDFW
 * BoltztrapFW