consistently use f-str in filepath construction in QCJob

materialsproject · Feb 15, 2024 · ce09fb2 · ce09fb2
1 parent f108468
commit ce09fb2
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Showing 2 changed files with 12 additions and 12 deletions.
diff --git a/custodian/qchem/handlers.py b/custodian/qchem/handlers.py
@@ -333,7 +333,7 @@ def correct(self):
             actions.append({"mem_static": "2000"})
 
         elif "mem_total_too_small" in self.errors:
-            print("Run on a node with more memory! Current mem_total = " + str(self.outdata["mem_total"]))
+            print(f"Run on a node with more memory! Current mem_total = {self.outdata['mem_total']}")
             return {"errors": self.errors, "actions": None}
 
         elif "basis_not_supported" in self.errors:

diff --git a/custodian/qchem/jobs.py b/custodian/qchem/jobs.py
@@ -309,14 +309,14 @@ def opt_with_frequency_flattener(
                         input_file=input_file,
                         output_file=output_file,
                         qclog_file=qclog_file,
-                        suffix=f".{opt_method}_" + str(ii),
+                        suffix=f".{opt_method}_{ii}",
                         save_scratch=True,
                         backup=first,
                         **QCJob_kwargs,
                     )
                 )
-                opt_outdata = QCOutput(output_file + f".{opt_method}_" + str(ii)).data
-                opt_indata = QCInput.from_file(input_file + f".{opt_method}_" + str(ii))
+                opt_outdata = QCOutput(f"{output_file}.{opt_method}_{ii}").data
+                opt_indata = QCInput.from_file(f"{input_file}.{opt_method}_{ii}")
                 if opt_outdata["version"] == "6":
                     opt_geom_opt = copy.deepcopy(opt_indata.geom_opt)
                     opt_geom_opt["initial_hessian"] = "read"
@@ -356,15 +356,15 @@ def opt_with_frequency_flattener(
                         input_file=input_file,
                         output_file=output_file,
                         qclog_file=qclog_file,
-                        suffix=".freq_" + str(ii),
+                        suffix=f".freq_{ii}",
                         save_scratch=True,
                         backup=first,
                         **QCJob_kwargs,
                     )
                 )
 
-                freq_outdata = QCOutput(output_file + ".freq_" + str(ii)).data
-                freq_indata = QCInput.from_file(input_file + ".freq_" + str(ii))
+                freq_outdata = QCOutput(f"{output_file}.freq_{ii}").data
+                freq_indata = QCInput.from_file(f"{input_file}.freq_{ii}")
                 for key in freq_indata.rem:
                     if key not in {"job_type", "geom_opt2", "scf_guess_always"}:
                         if freq_rem.get(key, None) != freq_indata.rem[key]:
@@ -456,12 +456,12 @@ def opt_with_frequency_flattener(
                         input_file=input_file,
                         output_file=output_file,
                         qclog_file=qclog_file,
-                        suffix=f".{opt_method}_" + str(ii),
+                        suffix=f".{opt_method}_{ii}",
                         backup=first,
                         **QCJob_kwargs,
                     )
                 )
-                opt_outdata = QCOutput(output_file + f".{opt_method}_" + str(ii)).data
+                opt_outdata = QCOutput(f"{output_file}.{opt_method}_{ii}").data
                 if first:
                     orig_species = copy.deepcopy(opt_outdata.get("species"))
                     orig_charge = copy.deepcopy(opt_outdata.get("charge"))
@@ -496,13 +496,13 @@ def opt_with_frequency_flattener(
                         input_file=input_file,
                         output_file=output_file,
                         qclog_file=qclog_file,
-                        suffix=".freq_" + str(ii),
+                        suffix=f".freq_{ii}",
                         backup=first,
                         **QCJob_kwargs,
                     )
                 )
-                outdata = QCOutput(output_file + ".freq_" + str(ii)).data
-                indata = QCInput.from_file(input_file + ".freq_" + str(ii))
+                outdata = QCOutput(f"{output_file}.freq_{ii}").data
+                indata = QCInput.from_file(f"{input_file}.freq_{ii}")
                 if "cpscf_nseg" in indata.rem:
                     freq_rem["cpscf_nseg"] = indata.rem["cpscf_nseg"]
                 errors = outdata.get("errors")