remove no-op string coercion in f"{str(foo)}"

Author: janosh

atomate/qchem/workflows/tests/test_FF_and_critic.py

@@ -49,13 +49,14 @@ def test_FFopt_and_critic(self):
             },
         )
         # use powerup to replace run with fake run
+        alph_formula = initial_mol.composition.alphabetical_formula
         ref_dirs = {
-            "{}:{}".format(
-                initial_mol.composition.alphabetical_formula, "FFopt_testing"
-            ): os.path.join(test_files, "FFopt"),
-            "{}:{}".format(
-                initial_mol.composition.alphabetical_formula, "CC2_testing"
-            ): os.path.join(test_files, "critic_example"),
+            f"{alph_formula}:FFopt_testing": os.path.join(
+                test_files, "FFopt"
+            ),
+            f"{alph_formula}:CC2_testing": os.path.join(
+                test_files, "critic_example"
+            ),
         }
         fake_wf = use_fake_qchem(real_wf, ref_dirs)
         self.lp.add_wf(fake_wf)
@@ -70,22 +71,14 @@ def test_FFopt_and_critic(self):
         self.assertTrue(all([s == "COMPLETED" for s in wf_test.fw_states.values()]))
 
         FFopt = self.get_task_collection().find_one(
-            {
-                "task_label": "{}:{}".format(
-                    initial_mol.composition.alphabetical_formula, "FFopt_testing"
-                )
-            }
+            {"task_label": f"{alph_formula}:FFopt_testing"}
         )
         self.assertEqual(FFopt["calcs_reversed"][0]["input"]["smx"]["solvent"], "other")
         self.assertEqual(FFopt["num_frequencies_flattened"], 0)
         FFopt_final_mol = Molecule.from_dict(FFopt["output"]["optimized_molecule"])
 
         CC2 = self.get_task_collection().find_one(
-            {
-                "task_label": "{}:{}".format(
-                    initial_mol.composition.alphabetical_formula, "CC2_testing"
-                )
-            }
+            {"task_label": f"{alph_formula}:CC2_testing"}
         )
         CC2_initial_mol = Molecule.from_dict(CC2["input"]["initial_molecule"])
 

atomate/vasp/builders/fix_tasks.py

@@ -47,9 +47,7 @@ def run(self):
             {"task_id": 1, "analysis": 1},
         ):
             logger.info(
-                "Converting delta_volume_percent to be on a percentage scale, tid: {}".format(
-                    t["task_id"]
-                )
+                f"Converting delta_volume_percent to be on a percentage scale, tid: {t['task_id']}"
             )
             self._tasks.update_one(
                 {"task_id": t["task_id"]},

atomate/vasp/firetasks/approx_neb_tasks.py

@@ -503,9 +503,7 @@ def run_task(self, fw_spec):
             else:
                 raise ValueError("NEBPathfinder requires exactly two end points")
         except Exception:
-            raise ValueError(
-                f"{str(end_points_combo)} end_points_combo input is incorrect"
-            )
+            raise ValueError(f"{end_points_combo} end_points_combo input is incorrect")
 
         # get the database connection
         db_file = env_chk(self["db_file"], fw_spec)

atomate/vasp/fireworks/core.py

@@ -177,9 +177,8 @@ def __init__(
             vasptodb_kwargs["additional_fields"] = {}
         vasptodb_kwargs["additional_fields"]["task_label"] = name
 
-        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}"
 
         has_previous_calc = False
 
@@ -336,9 +335,8 @@ def __init__(
             vasptodb_kwargs["additional_fields"] = {}
         vasptodb_kwargs["additional_fields"]["task_label"] = name
 
-        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}"
 
         if spec_structure_key is not None:
             vasp_input_set = vasp_input_set or MPStaticSet(
@@ -473,9 +471,8 @@ def __init__(
         """
         name = name if name else f"hse {mode}"
 
-        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 = []
         if prev_calc_dir:
@@ -544,11 +541,8 @@ def __init__(
         """
         input_set_overrides = input_set_overrides or {}
 
-        fw_name = "{}-{} {}".format(
-            structure.composition.reduced_formula if structure else "unknown",
-            name,
-            mode,
-        )
+        formula = structure.composition.reduced_formula if structure else "unknown"
+        fw_name = f"{formula}-{name} {mode}"
         t = []
 
         if prev_calc_dir:
@@ -625,9 +619,8 @@ def __init__(
         """
         name = "static dielectric" if lepsilon else "phonon"
 
-        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}"
 
         user_incar_settings = user_incar_settings or {}
         t = []
@@ -720,10 +713,9 @@ def __init__(
             user_incar_settings (dict): Parameters in INCAR to override
             **kwargs: Other kwargs that are passed to Firework.__init__.
         """
-        name = f"{name}_{str(mode)}_{str(displacement)}"
-        fw_name = "{}-{}".format(
-            structure.composition.reduced_formula if structure else "unknown", name
-        )
+        name = f"{name}_{mode}_{displacement}"
+        formula = structure.composition.reduced_formula if structure else "unknown"
+        fw_name = f"{formula}-{name}"
 
         user_incar_settings = user_incar_settings or {}
 
@@ -796,9 +788,8 @@ 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}"
 
         t = []
         if prev_calc_dir:
@@ -1057,9 +1048,8 @@ def __init__(
             additional_fields (dict): fields added to the document such as user-defined tags or name, ids, etc
             **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}"
 
         additional_fields = additional_fields or {}
 

atomate/vasp/workflows/base/bulk_modulus.py

@@ -55,7 +55,7 @@ def get_wf_bulk_modulus(
         Workflow
     """
 
-    tag = tag or f"bulk_modulus group: >>{str(uuid4())}<<"
+    tag = tag or f"bulk_modulus group: >>{uuid4()}<<"
 
     deformations = [Deformation(defo_mat) for defo_mat in deformations]
 

atomate/vasp/workflows/base/ferroelectric.py

@@ -131,8 +131,8 @@ def get_wf_ferroelectric(
         interpolation.append(
             LcalcpolFW(
                 structure=polar_structure,
-                name=f"_interpolation_{str(i)}_polarization",
-                static_name=f"_interpolation_{str(i)}_static",
+                name=f"_interpolation_{i}_polarization",
+                static_name=f"_interpolation_{i}_static",
                 vasp_cmd=vasp_cmd,
                 db_file=db_file,
                 vasp_input_set=vasp_input_set_polar,

atomate/vasp/workflows/base/gibbs.py

@@ -69,7 +69,7 @@ def get_wf_gibbs_free_energy(
         Workflow
     """
 
-    tag = tag or f"gibbs group: >>{str(uuid4())}<<"
+    tag = tag or f"gibbs group: >>{uuid4()}<<"
 
     deformations = [Deformation(defo_mat) for defo_mat in deformations]
 

atomate/vasp/workflows/base/thermal_expansion.py

@@ -68,7 +68,7 @@ def get_wf_thermal_expansion(
             "'phonopy' package NOT installed. Required for the final analysis step."
         )
 
-    tag = tag or f"thermal_expansion group: >>{str(uuid4())}<<"
+    tag = tag or f"thermal_expansion group: >>{uuid4()}<<"
 
     deformations = [Deformation(defo_mat) for defo_mat in deformations]
 

atomate/vasp/workflows/presets/core.py

@@ -477,7 +477,7 @@ def wf_gibbs_free_energy(structure, c=None):
     deformations = c.get("DEFORMATIONS", defos)
     user_kpoints_settings = {"grid_density": 7000}
 
-    tag = f"gibbs group: >>{str(uuid4())}<<"
+    tag = f"gibbs group: >>{uuid4()}<<"
 
     # input set for structure optimization
     vis_relax = MPRelaxSet(structure, force_gamma=True)
@@ -584,7 +584,7 @@ def wf_bulk_modulus(structure, c=None):
         (np.identity(3) * (1 + x)).tolist() for x in np.linspace(-0.05, 0.05, 6)
     ]
 
-    tag = f"bulk_modulus group: >>{str(uuid4())}<<"
+    tag = f"bulk_modulus group: >>{uuid4()}<<"
 
     # input set for structure optimization
     vis_relax = MPRelaxSet(structure, force_gamma=True)
@@ -667,7 +667,7 @@ def wf_thermal_expansion(structure, c=None):
         (np.identity(3) * (1 + x)).tolist() for x in np.linspace(-0.1, 0.1, 10)
     ]
 
-    tag = f"thermal_expansion group: >>{str(uuid4())}<<"
+    tag = f"thermal_expansion group: >>{uuid4()}<<"
 
     # input set for structure optimization
     vis_relax = MPRelaxSet(structure, force_gamma=True)