Breaking: Unify previous directory Maker API

src/atomate2/amset/jobs.py

@@ -42,7 +42,7 @@
     def make(
         self,
         settings: dict,
-        prev_amset_dir: str | Path = None,
+        prev_dir: str | Path = None,
         wavefunction_dir: str | Path = None,
         deformation_dir: str | Path = None,
         bandstructure_dir: str | Path = None,
@@ -54,7 +54,7 @@
         ----------
         settings : dict
             Amset settings.
-        prev_amset_dir : str or Path
+        prev_dir : str or Path
             A previous AMSET calculation directory to copy output files from. The
             previous directory is also used to check for transport convergence.
         wavefunction_dir : str or Path
@@ -66,14 +66,12 @@
             band_structure_data.json).
         """
         # copy previous inputs
-        from_prev = prev_amset_dir is not None
-        if prev_amset_dir is not None:
-            copy_amset_files(prev_amset_dir)
+        from_prev = prev_dir is not None
+        if prev_dir is not None:
+            copy_amset_files(prev_dir)
         else:
             if bandstructure_dir is None:
-                raise ValueError(
-                    "Either prev_amset_dir or bandstructure_dir must be set"
-                )
+                raise ValueError("Either prev_dir or bandstructure_dir must be set")
 
             copy_amset_files(bandstructure_dir)
 
@@ -116,7 +114,7 @@
         if self.resubmit and not converged:
             replace = self.make(
                 {"interpolation_factor": settings.get("interpolation_factor", 10) + 5},
-                prev_amset_dir=task_doc.dir_name,
+                prev_dir=task_doc.dir_name,
             )
 
         return Response(output=task_doc, replace=replace)

src/atomate2/common/flows/defect.py

@@ -110,7 +110,7 @@ def make(
             struct2,
             distortions=self.distortions,
             static_maker=self.static_maker,
-            prev_vasp_dir=dir1,
+            prev_dir=dir1,
             add_name="q1",
             add_info={"relaxed_uuid": relax1.uuid, "distorted_uuid": relax2.uuid},
         )
@@ -120,7 +120,7 @@ def make(
             struct1,
             distortions=self.distortions,
             static_maker=self.static_maker,
-            prev_vasp_dir=dir2,
+            prev_dir=dir2,
             add_name="q2",
             add_info={"relaxed_uuid": relax2.uuid, "distorted_uuid": relax1.uuid},
         )

src/atomate2/common/flows/elastic.py

@@ -94,7 +94,7 @@ def make(
         ----------
         structure : .Structure
             A pymatgen structure.
-        prev_vasp_dir : str or Path or None
+        prev_dir : str or Path or None
             A previous vasp calculation directory to use for copying outputs.
         equilibrium_stress : tuple of tuple of float
             The equilibrium stress of the (relaxed) structure, if known.

src/atomate2/common/jobs/defect.py

@@ -70,7 +70,7 @@ def spawn_energy_curve_calcs(
     distorted_structure: Structure,
     distortions: Iterable[float],
     static_maker: StaticMaker,
-    prev_vasp_dir: str | Path | None = None,
+    prev_dir: str | Path | None = None,
     add_name: str = "",
     add_info: dict | None = None,
 ) -> Response:
@@ -108,7 +108,7 @@ def spawn_energy_curve_calcs(
     )
     # add all the distorted structures
     for i, d_struct in enumerate(distorted_structures):
-        static_job = static_maker.make(d_struct, prev_vasp_dir=prev_vasp_dir)
+        static_job = static_maker.make(d_struct, prev_dir=prev_dir)
         suffix = f" {i}" if add_name == "" else f" {add_name} {i}"
 
         # write some provenances data in info.json file

src/atomate2/common/jobs/phonons.py

@@ -252,7 +252,7 @@ def run_phonon_displacements(
     structure: Structure,
     supercell_matrix,
     phonon_maker: BaseVaspMaker | ForceFieldStaticMaker = None,
-    prev_vasp_dir: str | Path = None,
+    prev_dir: str | Path = None,
 ) -> Flow:
     """
     Run phonon displacements.
@@ -268,7 +268,7 @@ def run_phonon_displacements(
         supercell matrix for meta data
     phonon_maker : .BaseVaspMaker
         A VaspMaker to use to generate the elastic relaxation jobs.
-    prev_vasp_dir : str or Path or None
+    prev_dir : str or Path or None
         A previous vasp calculation directory to use for copying outputs.
     """
     if phonon_maker is None:
@@ -282,8 +282,8 @@ def run_phonon_displacements(
     }
 
     for i, displacement in enumerate(displacements):
-        if prev_vasp_dir is not None:
-            phonon_job = phonon_maker.make(displacement, prev_vasp_dir=prev_vasp_dir)
+        if prev_dir is not None:
+            phonon_job = phonon_maker.make(displacement, prev_dir=prev_dir)
         else:
             phonon_job = phonon_maker.make(displacement)
         phonon_job.append_name(f" {i + 1}/{len(displacements)}")

src/atomate2/common/utils.py

@@ -116,7 +116,7 @@ def parse_additional_json(dir_name: Path) -> dict[str, Any]:
     additional_json = {}
     for filename in dir_name.glob("*.json*"):
         key = filename.name.split(".")[0]
-        # ignore FW.json(.gz) so jobflow doesn't try to parse prev_vasp_dir
+        # ignore FW.json(.gz) so jobflow doesn't try to parse prev_dir
         # OutputReferences was causing atomate2 MP workflows to fail with ValueError:
         # Could not resolve reference 7f5a7f14-464c-4a5b-85f9-8d11b595be3b not in store
         # or cache contact @janosh in case of questions

src/atomate2/cp2k/flows/core.py

@@ -46,29 +46,27 @@
     relax_maker1: Maker = field(default_factory=RelaxMaker)
     relax_maker2: Maker = field(default_factory=RelaxMaker)
 
-    def make(
-        self, structure: Structure, prev_cp2k_dir: str | Path | None = None
-    ) -> Flow:
+    def make(self, structure: Structure, prev_dir: str | Path | None = None) -> Flow:
         """
         Create a flow with two chained relaxations.
 
         Parameters
         ----------
         structure : .Structure
             A pymatgen structure object.
-        prev_cp2k_dir : str or Path or None
+        prev_dir : str or Path or None
             A previous Cp2k calculation directory to copy output files from.
 
         Returns
         -------
         Flow
             A flow containing two relaxations.
         """
-        relax1 = self.relax_maker1.make(structure, prev_cp2k_dir=prev_cp2k_dir)
+        relax1 = self.relax_maker1.make(structure, prev_dir=prev_dir)
         relax1.name += " 1"
 
         relax2 = self.relax_maker2.make(
-            relax1.output.structure, prev_cp2k_dir=relax1.output.dir_name
+            relax1.output.structure, prev_dir=relax1.output.dir_name
         )
         relax2.name += " 2"
 
@@ -114,33 +112,31 @@
     static_maker: Maker = field(default_factory=StaticMaker)
     bs_maker: Maker = field(default_factory=NonSCFMaker)
 
-    def make(
-        self, structure: Structure, prev_cp2k_dir: str | Path | None = None
-    ) -> Flow:
+    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_cp2k_dir : str or Path or None
+        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_cp2k_dir=prev_cp2k_dir)
+        static_job = self.static_maker.make(structure, prev_dir=prev_dir)
         jobs = [static_job]
 
         outputs = {}
         bandstructure_type = self.bandstructure_type
         if bandstructure_type in ("both", "uniform"):
             uniform_job = self.bs_maker.make(
                 static_job.output.structure,
-                prev_cp2k_dir=static_job.output.dir_name,
+                prev_dir=static_job.output.dir_name,
                 mode="uniform",
             )
             uniform_job.name += " uniform"
@@ -154,7 +150,7 @@
         if bandstructure_type in ("both", "line"):
             line_job = self.bs_maker.make(
                 static_job.output.structure,
-                prev_cp2k_dir=static_job.output.dir_name,
+                prev_dir=static_job.output.dir_name,
                 mode="line",
             )
             line_job.name += " line"
@@ -192,27 +188,25 @@
     relax_maker: Maker = field(default_factory=DoubleRelaxMaker)
     band_structure_maker: Maker = field(default_factory=BandStructureMaker)
 
-    def make(
-        self, structure: Structure, prev_cp2k_dir: str | Path | None = None
-    ) -> Flow:
+    def make(self, structure: Structure, prev_dir: str | Path | None = None) -> Flow:
         """
         Run a relaxation and then calculate the uniform and line mode band structures.
 
         Parameters
         ----------
         structure: .Structure
             A pymatgen structure object.
-        prev_cp2k_dir : str or Path or None
+        prev_dir : str or Path or None
             A previous CP2K calculation directory to copy output files from.
 
         Returns
         -------
         Flow
             A relax and band structure flow.
         """
-        relax_job = self.relax_maker.make(structure, prev_cp2k_dir=prev_cp2k_dir)
+        relax_job = self.relax_maker.make(structure, prev_dir=prev_dir)
         bs_flow = self.band_structure_maker.make(
-            relax_job.output.structure, prev_cp2k_dir=relax_job.output.dir_name
+            relax_job.output.structure, prev_dir=relax_job.output.dir_name
         )
 
         return Flow([relax_job, bs_flow], bs_flow.output, name=self.name)
@@ -265,17 +259,15 @@
             updates, self.hybrid_maker.input_set_generator.user_input_settings
         )
 
-    def make(
-        self, structure: Structure, prev_cp2k_dir: str | Path | None = None
-    ) -> Job:
+    def make(self, structure: Structure, prev_dir: str | Path | None = None) -> Job:
         """
         Make a hybrid flow.
 
         Parameters
         ----------
         structure: .Structure
             A pymatgen structure object.
-        prev_cp2k_dir : str or Path or None
+        prev_dir : str or Path or None
             A previous CP2K calculation directory to copy output files from.
 
         Returns
@@ -285,13 +277,13 @@
         """
         jobs = []
         if self.initialize_with_pbe:
-            initialization = self.pbe_maker.make(structure, prev_cp2k_dir)
+            initialization = self.pbe_maker.make(structure, prev_dir)
             jobs.append(initialization)
         hyb = self.hybrid_maker.make(
             initialization.output.structure if self.initialize_with_pbe else structure,
-            prev_cp2k_dir=initialization.output.dir_name
+            prev_dir=initialization.output.dir_name
             if self.initialize_with_pbe
-            else prev_cp2k_dir,
+            else prev_dir,
         )
         jobs.append(hyb)
         return Flow(jobs, output=hyb.output, name=self.name)

src/atomate2/cp2k/jobs/base.py

@@ -129,7 +129,7 @@
 
     @cp2k_job
     def make(
-        self, structure: Structure, prev_cp2k_dir: str | Path | None = None
+        self, structure: Structure, prev_dir: str | Path | None = None
     ) -> Response:
         """
         Run a CP2K calculation.
@@ -138,7 +138,7 @@
         ----------
         structure : Structure
             A pymatgen structure object.
-        prev_vasp_dir : str or Path or None
+        prev_dir : str or Path or None
             A previous CP2K calculation directory to copy output files from.
         """
         # Apply transformations if they are present
@@ -155,9 +155,9 @@
             self.write_additional_data.setdefault("transformations:json", t_json)
 
         # copy previous inputs
-        from_prev = prev_cp2k_dir is not None
-        if prev_cp2k_dir is not None:
-            copy_cp2k_outputs(prev_cp2k_dir, **self.copy_cp2k_kwargs)
+        from_prev = prev_dir is not None
+        if prev_dir is not None:
+            copy_cp2k_outputs(prev_dir, **self.copy_cp2k_kwargs)
 
         # write cp2k input files
         self.write_input_set_kwargs["from_prev"] = from_prev

src/atomate2/cp2k/jobs/core.py

@@ -300,7 +300,7 @@
     def make(
         self,
         structure: Structure,
-        prev_cp2k_dir: str | Path | None,
+        prev_dir: str | Path | None,
         mode: str = "uniform",
     ) -> None:
         """
@@ -310,7 +310,7 @@
         ----------
         structure : .Structure
             A pymatgen structure object.
-        prev_vasp_dir : str or Path or None
+        prev_dir : str or Path or None
             A previous CP2K calculation directory to copy output files from.
         mode : str
             Type of band structure calculation. Options are:
@@ -325,7 +325,7 @@
         # copy previous inputs
         self.copy_cp2k_kwargs.setdefault("additional_cp2k_files", ("wfn",))
 
-        return super().make.original(self, structure, prev_cp2k_dir)
+        return super().make.original(self, structure, prev_dir)
 
 
 @dataclass
@@ -376,7 +376,7 @@
     def make(
         self,
         structure: Structure,
-        prev_cp2k_dir: str | Path | None = None,
+        prev_dir: str | Path | None = None,
     ) -> None:
         """
         Run a transmuter Cp2k job.
@@ -385,7 +385,7 @@
         ----------
         structure : Structure
             A pymatgen structure object.
-        prev_vasp_dir : str or Path or None
+        prev_dir : str or Path or None
             A previous Cp2k calculation directory to copy output files from.
         """
         transformations = get_transformations(
@@ -399,7 +399,7 @@
         tjson = transmuter.transformed_structures[-1]
         self.write_additional_data.setdefault("transformations:json", tjson)
 
-        return super().make.original(self, structure, prev_cp2k_dir)
+        return super().make.original(self, structure, prev_dir)
 
 
 @dataclass