final batch of f-str conversion

janosh · janosh · commit dedcadd774fc · 2022-01-23T20:35:54.000Z
diff --git a/atomate/feff/workflows/core.py b/atomate/feff/workflows/core.py
@@ -87,9 +87,8 @@ def get_wf_xas(
 
     wf_metadata = dict(metadata) if metadata else {}
     wf_metadata["absorbing_atom_indices"] = list(ab_atom_indices)
-    wfname = "{}:{}:{} edge".format(
-        structure.composition.reduced_formula, f"{spectrum_type} spectroscopy", edge
-    )
+    formula = structure.composition.reduced_formula
+    wfname = f"{formula}:{spectrum_type} spectroscopy:{edge} edge"
 
     return Workflow(fws, name=wfname, metadata=wf_metadata)
 
@@ -257,9 +256,8 @@ def get_wf_eels(
             )
         )
 
-    wfname = "{}:{}:{} edge".format(
-        structure.composition.reduced_formula, f"{spectrum_type} spectroscopy", edge
-    )
+    formula = structure.composition.reduced_formula
+    wfname = f"{formula}:{spectrum_type} spectroscopy:{edge} edge"
     wf_metadata = dict(metadata) if metadata else {}
     wf_metadata["absorbing_atom_indices"] = list(ab_atom_indices)
 
diff --git a/atomate/qchem/workflows/base/torsion_potential.py b/atomate/qchem/workflows/base/torsion_potential.py
@@ -98,13 +98,8 @@ def get_wf_torsion_potential(
         rot_task = RotateTorsion(atom_indexes=atom_indexes, angle=angle)
         rot_opt_fw.tasks.insert(0, rot_task)
         # define opt section
-        opt_line = "tors {a} {b} {c} {d} {ang}".format(
-            a=atom_indexes[0],
-            b=atom_indexes[1],
-            c=atom_indexes[2],
-            d=atom_indexes[3],
-            ang=angle,
-        )
+        a, b, c, d = atom_indexes
+        opt_line = f"tors {a} {b} {c} {d} {angle}"
         opt = {"CONSTRAINT": [opt_line]}
         for idx_t, t in enumerate(rot_opt_fw.tasks):
             if "WriteInputFromIOSet" in str(t):
diff --git a/atomate/vasp/drones.py b/atomate/vasp/drones.py
@@ -699,10 +699,8 @@ def set_analysis(d, max_force_threshold=0.5, volume_change_threshold=0.2):
                     desired_force_convergence = np.inf
                 if max_drift > desired_force_convergence:
                     warning_msgs.append(
-                        "Drift ({}) > desired force convergence ({}), "
-                        "structure likely not converged to desired accuracy.".format(
-                            drift, desired_force_convergence
-                        )
+                        f"Drift ({drift}) > desired force convergence ({desired_force_convergence}), "
+                        "structure likely not converged to desired accuracy."
                     )
 
             s = Structure.from_dict(d["output"]["structure"])
diff --git a/atomate/vasp/firetasks/approx_neb_tasks.py b/atomate/vasp/firetasks/approx_neb_tasks.py
@@ -733,9 +733,7 @@ def add_fix_two_atom_selective_dynamics(self, structure, fixed_index, fixed_spec
 
         if structure[fixed_index].specie != Element(fixed_specie):
             raise ValueError(
-                "The chosen fixed atom at index {} is not a {} atom".format(
-                    fixed_index, fixed_specie
-                )
+                f"The chosen fixed atom at index {fixed_index} is not a {fixed_specie} atom"
             )
 
         # removes site properties to avoid error
diff --git a/atomate/vasp/firetasks/neb_tasks.py b/atomate/vasp/firetasks/neb_tasks.py
@@ -195,8 +195,7 @@ def _get_params(self):
         # Check sub-folders consistence.
         if len(user_sdir) != len(ref_sdir_input):
             raise ValueError(
-                "Sub-folder numbers are inconsistent! "
-                "Paths are:\n{}\n{}".format(self.user_dir, self.ref_dir_input)
+                f"Sub-folder numbers are inconsistent! Paths are:\n{self.user_dir}\n{self.ref_dir_input}"
             )
         self.user_sdir = user_sdir
         self.ref_sdir_input = ref_sdir_input
@@ -223,9 +222,7 @@ def _verify_inputs(self):
         ):
             raise ValueError(
                 "KPOINT files are inconsistent! "
-                "Paths are:\n{}\n{} with kpts = {} {}".format(
-                    self.user_dir, self.ref_dir_input, user_kpoints, ref_kpoints
-                )
+                f"Paths are:\n{self.user_dir}\n{self.ref_dir_input} with kpts = {user_kpoints} {ref_kpoints}"
             )
 
         # Check POTCAR
@@ -234,7 +231,7 @@ def _verify_inputs(self):
         if user_potcar.symbols != ref_potcar.symbols:
             raise ValueError(
                 "POTCAR files are inconsistent! "
-                "Paths are:\n{}\n{}".format(self.user_dir, self.ref_dir_input)
+                f"Paths are:\n{self.user_dir}\n{self.ref_dir_input}"
             )
 
         # Check POSCARs
diff --git a/atomate/vasp/firetasks/parse_outputs.py b/atomate/vasp/firetasks/parse_outputs.py
@@ -1354,8 +1354,7 @@ def run_task(self, fw_spec):
         ground_state_task_id = docs[idx]["task_id"]
         if energies.count(ground_state_energy) > 1:
             logger.warning(
-                "Multiple identical energies exist, "
-                "duplicate calculations for {}?".format(formula)
+                f"Multiple identical energies exist, duplicate calculations for {formula}?"
             )
 
         # get results for different orderings
diff --git a/atomate/vasp/firetasks/run_calc.py b/atomate/vasp/firetasks/run_calc.py
@@ -386,7 +386,9 @@ def run_task(self, fw_spec):
         self._generate_outputs()
 
     def _verify_inputs(self):
-        user_incar = Incar.from_file(os.path.join(os.getcwd(), "INCAR"))
+        cwd = os.getcwd()
+        user_incar = Incar.from_file(os.path.join(cwd, "INCAR"))
+        input_path = os.path.join(self["ref_dir"], "inputs")
 
         # Carry out some BASIC tests.
 
@@ -405,7 +407,7 @@ def _verify_inputs(self):
 
         # Check KPOINTS
         if self.get("check_kpoints", True):
-            user_kpoints = Kpoints.from_file(os.path.join(os.getcwd(), "KPOINTS"))
+            user_kpoints = Kpoints.from_file(os.path.join(cwd, "KPOINTS"))
             ref_kpoints = Kpoints.from_file(
                 os.path.join(self["ref_dir"], "inputs", "KPOINTS")
             )
@@ -414,17 +416,13 @@ def _verify_inputs(self):
                 or user_kpoints.num_kpts != ref_kpoints.num_kpts
             ):
                 raise ValueError(
-                    "KPOINT files are inconsistent! Paths are:\n{}\n{} with kpoints {} and {}".format(
-                        os.getcwd(),
-                        os.path.join(self["ref_dir"], "inputs"),
-                        user_kpoints,
-                        ref_kpoints,
-                    )
+                    f"KPOINT files are inconsistent! Paths are:\n{cwd}\n{input_path} "
+                    f"with kpoints {user_kpoints} and {ref_kpoints}"
                 )
 
         # Check POSCAR
         if self.get("check_poscar", True):
-            user_poscar = Poscar.from_file(os.path.join(os.getcwd(), "POSCAR"))
+            user_poscar = Poscar.from_file(os.path.join(cwd, "POSCAR"))
             ref_poscar = Poscar.from_file(
                 os.path.join(self["ref_dir"], "inputs", "POSCAR")
             )
@@ -433,22 +431,18 @@ def _verify_inputs(self):
                 or user_poscar.site_symbols != ref_poscar.site_symbols
             ):
                 raise ValueError(
-                    "POSCAR files are inconsistent! Paths are:\n{}\n{}".format(
-                        os.getcwd(), os.path.join(self["ref_dir"], "inputs")
-                    )
+                    f"POSCAR files are inconsistent! Paths are:\n{cwd}\n{input_path}"
                 )
 
         # Check POTCAR
         if self.get("check_potcar", True):
-            user_potcar = Potcar.from_file(os.path.join(os.getcwd(), "POTCAR"))
+            user_potcar = Potcar.from_file(os.path.join(cwd, "POTCAR"))
             ref_potcar = Potcar.from_file(
                 os.path.join(self["ref_dir"], "inputs", "POTCAR")
             )
             if user_potcar.symbols != ref_potcar.symbols:
                 raise ValueError(
-                    "POTCAR files are inconsistent! Paths are:\n{}\n{}".format(
-                        os.getcwd(), os.path.join(self["ref_dir"], "inputs")
-                    )
+                    f"POTCAR files are inconsistent! Paths are:\n{cwd}\n{input_path}"
                 )
 
         logger.info("RunVaspFake: verified inputs successfully")
diff --git a/atomate/vasp/fireworks/core.py b/atomate/vasp/fireworks/core.py
@@ -99,9 +99,7 @@ def __init__(
             and job_type == "double_relaxation"
         ):
             warnings.warn(
-                "A double relaxation run might not be appropriate with ISIF {}".format(
-                    vasp_input_set.incar["ISIF"]
-                )
+                f"A double relaxation run might not be appropriate with ISIF {vasp_input_set.incar['ISIF']}"
             )
 
         t = []
@@ -1082,7 +1080,7 @@ class NEBRelaxationFW(Firework):
     Task 1) Read in a structure with "st_label" ("rlx", "ep0" or "ep1") and generates input sets.
     Task 2) Run VASP using Custodian
     Task 3) Update structure to spec
-    Task 4) Pass CalcLocs named "{}_dir".format(st_label)
+    Task 4) Pass CalcLocs named f"{st_label}_dir"
     """
 
     def __init__(
@@ -1163,7 +1161,7 @@ class NEBFW(Firework):
             The group of structures are labeled with neb_label (1, 2...)
     Task 2) Run NEB VASP using Custodian
     Task 3) Update structure to spec
-    Task 4) Pass CalcLocs named "neb_{}".format(neb_label)
+    Task 4) Pass CalcLocs named f"neb_{neb_label}"
     """
 
     def __init__(
diff --git a/atomate/vasp/fireworks/lobster.py b/atomate/vasp/fireworks/lobster.py
@@ -53,7 +53,7 @@ def __init__(
         lobsterin_key_dict: dict = None,
         lobstertodb_kwargs: dict = None,
         additional_outputs: List[str] = None,
-        **kwargs
+        **kwargs,
     ):
         """
 
@@ -86,10 +86,8 @@ def __init__(
         """
 
         # TODO: make this lobster firework more flexible to allow for FATBAND and other types of calculations
-
-        fw_name = "{}-{}".format(
-            structure.composition.reduced_formula if structure else "unknown", name
-        )
+        formula = structure.composition.reduced_formula if structure else "unknown"
+        fw_name = f"{formula}-{name}"
 
         t = []
         # copies all files from previous VASP calculation;
diff --git a/atomate/vasp/fireworks/nmr.py b/atomate/vasp/fireworks/nmr.py
@@ -20,7 +20,7 @@ def __init__(
         copy_vasp_outputs=True,
         db_file=None,
         parents=None,
-        **kwargs
+        **kwargs,
     ):
         """
         Firework for NMR tensor calculations
@@ -41,9 +41,8 @@ def __init__(
                 FW or list of FWS.
             kwargs: Other kwargs that are passed to Firework.__init__.
         """
-        fw_name = "{}-{}".format(
-            structure.composition.reduced_formula if structure else "unknown", name
-        )
+        formula = structure.composition.reduced_formula if structure else "unknown"
+        fw_name = f"{formula}-{name}"
 
         isotopes = isotopes.split() if isinstance(isotopes, str) else isotopes
         t = []
diff --git a/atomate/vasp/workflows/base/adsorption.py b/atomate/vasp/workflows/base/adsorption.py
@@ -254,8 +254,8 @@ def get_wf_slab(
         )
         for n, ads_slab in enumerate(ads_slabs):
             # Create adsorbate fw
-            ads_name = "{}-{} adsorbate optimization {}".format(
-                adsorbate.composition.formula, name, n
+            ads_name = (
+                f"{adsorbate.composition.formula}-{name} adsorbate optimization {n}"
             )
             adsorbate_fw = get_slab_fw(
                 ads_slab,
@@ -268,8 +268,8 @@ def get_wf_slab(
             fws.append(adsorbate_fw)
 
     if isinstance(slab, Slab):
-        name = "{}_{} slab workflow".format(
-            slab.composition.reduced_composition, slab.miller_index
+        name = (
+            f"{slab.composition.reduced_composition}_{slab.miller_index} slab workflow"
         )
     else:
         name = f"{slab.composition.reduced_composition} slab workflow"
diff --git a/atomate/vasp/workflows/base/electrode.py b/atomate/vasp/workflows/base/electrode.py
@@ -94,13 +94,11 @@ def get_ion_insertion_wf(
         db_file=db_file,
         parents=[opt_wf],
         spec_structure_key="prev_calc_structure",
-        **staticfw_kwargs
+        **staticfw_kwargs,
     )
 
-    wf_name = "{}-{}".format(
-        structure.composition.reduced_formula if structure else "unknown",
-        "insertion",
-    )
+    formula = structure.composition.reduced_formula if structure else "unknown"
+    wf_name = f"{formula}-insertion"
 
     # Configure the analysis FW
     analysis_wf = Firework(
diff --git a/atomate/vasp/workflows/base/magnetism.py b/atomate/vasp/workflows/base/magnetism.py
@@ -273,11 +273,9 @@ def _add_metadata(structure):
             ordered_structure_origins = self.ordered_structure_origins[
                 0:num_orderings_hard_limit
             ]
+            n_removed = len(self.ordered_structures) - len(ordered_structures)
             logger.warning(
-                "Number of ordered structures exceeds hard limit, "
-                "removing last {} structures.".format(
-                    len(self.ordered_structures) - len(ordered_structures)
-                )
+                f"Number of ordered structures exceeds hard limit, removing last {n_removed} structures."
             )
             # always make sure input structure is included
             if self.input_index and self.input_index > num_orderings_hard_limit:
diff --git a/atomate/vasp/workflows/tests/test_bulk_modulus_workflow.py b/atomate/vasp/workflows/tests/test_bulk_modulus_workflow.py
@@ -158,9 +158,7 @@ def setup_task_docs(self):
 
             elif not os.path.exists(os.path.join(reference_dir, str(i), "inputs")):
                 raise OSError(
-                    "neither {} nor {} are present in {}".format(
-                        "inputs", self.task_file, os.path.join(reference_dir, str(i))
-                    )
+                    f"neither inputs nor {self.task_file} are present in {os.path.join(reference_dir, str(i))}"
                 )
 
     def write_task_docs(self):

Original file line number	Diff line number	Diff line change
`@@ -733,9 +733,7 @@ def add_fix_two_atom_selective_dynamics(self, structure, fixed_index, fixed_spec`
`733`	`733`
`734`	`734`	`if structure[fixed_index].specie != Element(fixed_specie):`
`735`	`735`	`raise ValueError(`
`736`		`- "The chosen fixed atom at index {} is not a {} atom".format(`
`737`		`- fixed_index, fixed_specie`
`738`		`- )`
	`736`	`+ f"The chosen fixed atom at index {fixed_index} is not a {fixed_specie} atom"`
`739`	`737`	`)`
`740`	`738`
`741`	`739`	`# removes site properties to avoid error`
Original file line number	Diff line number	Diff line change
`@@ -1354,8 +1354,7 @@ def run_task(self, fw_spec):`
`1354`	`1354`	`ground_state_task_id = docs[idx]["task_id"]`
`1355`	`1355`	`if energies.count(ground_state_energy) > 1:`
`1356`	`1356`	`logger.warning(`
`1357`		`- "Multiple identical energies exist, "`
`1358`		`- "duplicate calculations for {}?".format(formula)`
	`1357`	`+ f"Multiple identical energies exist, duplicate calculations for {formula}?"`
`1359`	`1358`	`)`
`1360`	`1359`
`1361`	`1360`	`# get results for different orderings`