pyupgrade --py37-plus **/*.py

Author: janosh

atomate/qchem/firetasks/geo_transformations.py

@@ -1,6 +1,3 @@
-# coding: utf-8
-
-
 # This module defines firetasks for modifying molecular geometries
 
 import copy

atomate/qchem/firetasks/tests/test_geo_transformations.py

@@ -64,7 +64,7 @@ def setUpClass(cls):
         ).data["frequency_mode_vectors"][0]
 
     def setUp(self, lpad=False):
-        super(TestPerturbGeometry, self).setUp(lpad=False)
+        super().setUp(lpad=False)
 
     def tearDown(self):
         pass

atomate/qchem/fireworks/core.py

@@ -173,7 +173,7 @@ def __init__(
                 additional_fields={"task_label": name},
             )
         )
-        super(ForceFW, self).__init__(t, parents=parents, name=name, **kwargs)
+        super().__init__(t, parents=parents, name=name, **kwargs)
 
 
 class OptimizeFW(Firework):
@@ -318,7 +318,7 @@ def __init__(self,
                 input_file=input_file,
                 output_file=output_file,
                 additional_fields={"task_label": name}))
-        super(TransitionStateFW, self).__init__(
+        super().__init__(
             t,
             parents=parents,
             name=name,
@@ -475,7 +475,7 @@ def __init__(self,
                 input_file=input_file,
                 output_file=output_file,
                 additional_fields={"task_label": name}))
-        super(PESScanFW, self).__init__(
+        super().__init__(
             t,
             parents=parents,
             name=name,
@@ -725,7 +725,7 @@ def __init__(self,
                     "linked": linked
                 }))
 
-        super(FrequencyFlatteningTransitionStateFW, self).__init__(
+        super().__init__(
             t,
             parents=parents,
             name=name,

atomate/qchem/fireworks/tests/test_core.py

@@ -48,7 +48,7 @@ def setUp(self, lpad=False):
 
         self.maxDiff = None
 
-        super(TestCore, self).setUp(lpad=False)
+        super().setUp(lpad=False)
 
     def tearDown(self):
         pass

atomate/qchem/workflows/base/reaction_path.py

@@ -1,8 +1,3 @@
-# coding: utf-8
-
-from __future__ import absolute_import, division, print_function, \
-    unicode_literals
-
 # This module defines a workflow for optimizing a transition-state geometry
 # and then identifying the reaction path
 
@@ -76,7 +71,7 @@ def get_wf_reaction_path_with_ts(molecule,
 
     fw1 = FrequencyFlatteningOptimizeFW(
         molecule=molecule,
-        name="{}:perturb_forwards{}".format(molecule.composition.alphabetical_formula, suffix),
+        name=f"{molecule.composition.alphabetical_formula}:perturb_forwards{suffix}",
         qchem_cmd=qchem_cmd,
         max_cores=max_cores,
         multimode=multimode,
@@ -89,7 +84,7 @@ def get_wf_reaction_path_with_ts(molecule,
 
     fw2 = FrequencyFlatteningOptimizeFW(
         molecule=molecule,
-        name="{}:perturb_backwards{}".format(molecule.composition.alphabetical_formula, suffix),
+        name=f"{molecule.composition.alphabetical_formula}:perturb_backwards{suffix}",
         qchem_cmd=qchem_cmd,
         max_cores=max_cores,
         multimode=multimode,
@@ -102,6 +97,6 @@ def get_wf_reaction_path_with_ts(molecule,
 
     fws = [fw1, fw2]
 
-    wfname = "{}:{}".format(molecule.composition.alphabetical_formula, name)
+    wfname = f"{molecule.composition.alphabetical_formula}:{name}"
 
     return Workflow(fws, name=wfname, **kwargs)

atomate/qchem/workflows/tests/test_reaction_path.py

@@ -1,6 +1,3 @@
-# coding: utf-8
-
-
 import os
 import unittest
 import copy
@@ -58,10 +55,10 @@ def test_reaction_path_with_ts(self):
         )
         # use powerup to replace run with fake run
         ref_dirs = {
-            "{}:perturb_forwardsHERE".format(formula): os.path.join(
+            f"{formula}:perturb_forwardsHERE": os.path.join(
                 test_double_FF_files, "block", "launcher_forwards"
             ),
-            "{}:perturb_backwardsHERE".format(formula): os.path.join(
+            f"{formula}:perturb_backwardsHERE": os.path.join(
                 test_double_FF_files, "block", "launcher_backwards"
             ),
         }
@@ -78,12 +75,12 @@ def test_reaction_path_with_ts(self):
         self.assertTrue(all([s == "COMPLETED" for s in wf_test.fw_states.values()]))
 
         forwards = self.get_task_collection().find_one(
-            {"task_label": "{}:perturb_forwardsHERE".format(formula)}
+            {"task_label": f"{formula}:perturb_forwardsHERE"}
         )
         forwards_final_mol = Molecule.from_dict(forwards["input"]["initial_molecule"])
 
         backwards = self.get_task_collection().find_one(
-            {"task_label": "{}:perturb_backwardsHERE".format(formula)}
+            {"task_label": f"{formula}:perturb_backwardsHERE"}
         )
         backwards_final_mol = Molecule.from_dict(backwards["input"]["initial_molecule"])