add pyupgrade pre-commit hook and rerun on all files

Author: janosh

.pre-commit-config.yaml

@@ -2,13 +2,13 @@ repos:
   - repo: https://github.com/myint/autoflake
     rev: v1.4
     hooks:
-    - id: autoflake
-      args: [--in-place, --remove-all-unused-imports, --remove-unused-variable, --ignore-init-module-imports]
+      - id: autoflake
+        args: [--in-place, --remove-all-unused-imports, --remove-unused-variable, --ignore-init-module-imports]
 
   - repo: https://github.com/psf/black
     rev: 21.11b1
     hooks:
-    - id: black
+      - id: black
 
   - repo: https://github.com/pycqa/flake8
     rev: 4.0.1
@@ -22,3 +22,9 @@ repos:
       - id: check-yaml
       - id: end-of-file-fixer
       - id: trailing-whitespace
+
+  - repo: https://github.com/asottile/pyupgrade
+    rev: v2.31.0
+    hooks:
+      - id: pyupgrade
+        args: [--py37-plus]

atomate/vasp/analysis/linear_response.py

@@ -46,7 +46,7 @@ def procure_response_dict(
         # Obtain occupancy values
         n_tot = float(outcar_dict["charge"][i][orbital])
         # FIXME: Adapt for noncollinear
-        m_z = float((outcar_dict["magnetization"][i][orbital]))
+        m_z = float(outcar_dict["magnetization"][i][orbital])
         n_up = 0.5 * (n_tot + m_z)
         n_dn = 0.5 * (n_tot - m_z)
 

atomate/vasp/workflows/base/hubbard_hund_linresp.py

@@ -792,6 +792,4 @@ def __init__(
         t.append(RunVaspCustodian(vasp_cmd=vasp_cmd, auto_npar=">>auto_npar<<"))
         t.append(PassCalcLocs(name=name))
         t.append(VaspToDb(db_file=db_file, **vasptodb_kwargs))
-        super(HubbardHundLinRespFW, self).__init__(
-            t, parents=parents, name=fw_name, **kwargs
-        )
+        super().__init__(t, parents=parents, name=fw_name, **kwargs)

atomate/vasp/workflows/tests/test_hubbard_hund_linresp.py

@@ -25,7 +25,7 @@ def test_analysis(self):
         formula_pretty = "LiNiPO4"
         tasks = self.get_task_collection()
         with open(
-            os.path.join(ref_dir, "sample_tasks_multisite_spinpolarized.json"), "r"
+            os.path.join(ref_dir, "sample_tasks_multisite_spinpolarized.json")
         ) as f:
             sample_tasks = load(f)
         wf_uuid = sample_tasks[0]["wf_meta"]["wf_uuid"]

scripts/atwf

@@ -1,8 +1,6 @@
 #!/usr/bin/env python
 # Copyright (c) atomate Development Team.
 
-from __future__ import division, print_function, unicode_literals
-
 import argparse
 import ast
 import os
@@ -63,7 +61,7 @@ def _get_wf(args, structure):
                     presets_dir, "..", "base", "library", spec_path
                 )
             else:
-                raise ValueError("Unknown library: {}".format(args.library))
+                raise ValueError(f"Unknown library: {args.library}")
         d = loadfn(spec_path)
         return get_wf_from_spec_dict(structure, d, args.common_param_updates)
 
@@ -130,7 +128,7 @@ def submit_test_suite(args):
                 wfs.append(wf_func(*custom_args[name]))
             else:
                 wfs.append(wf_func(structs[0]))
-    wfs = [add_tags(wf, "test set {}".format(dt)) for wf in wfs]
+    wfs = [add_tags(wf, f"test set {dt}") for wf in wfs]
     for wf in wfs:
         add_to_lpad(wf, write_namefile=False)
 
@@ -145,11 +143,11 @@ def verify_test_suite(args):
         ]
         rep_dict = {k["_id"]: k["count"] for k in lpad.fireworks.aggregate(pipeline)}
         dt = "".join(tag.split()[2:])
-        print("Test set submitted at {}".format(dt))
+        print(f"Test set submitted at {dt}")
         if args.report:
             print("   Test fw state summary:")
             for state, count in rep_dict.items():
-                print("   -{}: {}".format(state, count))
+                print(f"   -{state}: {count}")
         count = sum(rep_dict.values())
         if rep_dict.get("COMPLETED", None) == count:
             print("   All test workflows successfully completed")