fix formatting

mace/cli/convert_dev.py

@@ -1,12 +1,21 @@
 from argparse import ArgumentParser
+
 import torch
 
+
 def main():
     parser = ArgumentParser()
-    parser.add_argument("--target_device", "-t",
-                        help="device to convert to, usually 'cpu' or 'cuda'", default="cpu")
-    parser.add_argument("--output_file", "-o",
-                        help="name for output model, defaults to model_file.target_device")
+    parser.add_argument(
+        "--target_device",
+        "-t",
+        help="device to convert to, usually 'cpu' or 'cuda'",
+        default="cpu",
+    )
+    parser.add_argument(
+        "--output_file",
+        "-o",
+        help="name for output model, defaults to model_file.target_device",
+    )
     parser.add_argument("model_file", help="input model file path")
     args = parser.parse_args()
 
@@ -17,5 +26,6 @@ def main():
     model.to(args.target_device)
     torch.save(model, args.output_file)
 
+
 if __name__ == "__main__":
     main()

mace/cli/eval_configs.py

@@ -58,7 +58,7 @@ def parse_args() -> argparse.Namespace:
         help="Model head used for evaluation",
         type=str,
         required=False,
-        default=None
+        default=None,
     )
     return parser.parse_args()
 
@@ -94,7 +94,7 @@ def run(args: argparse.Namespace) -> None:
         heads = model.heads
     except AttributeError:
         heads = None
-        
+
     data_loader = torch_geometric.dataloader.DataLoader(
         dataset=[
             data.AtomicData.from_config(

tests/test_run_train.py

@@ -1,3 +1,4 @@
+import json
 import os
 import subprocess
 import sys
@@ -7,7 +8,6 @@
 import numpy as np
 import pytest
 from ase.atoms import Atoms
-import json
 
 from mace.calculators.mace import MACECalculator
 
@@ -608,7 +608,7 @@ def test_run_train_foundation_multihead_json(tmp_path, fitting_configs):
 
         if i in (0, 1):
             continue  # skip isolated atoms, as energies specified by json files below
-        elif i % 2 == 0:
+        if i % 2 == 0:
             c.info["head"] = "DFT"
             fitting_configs_dft.append(c)
         else:
@@ -619,9 +619,9 @@ def test_run_train_foundation_multihead_json(tmp_path, fitting_configs):
 
     # write E0s to json files
     E0s = {1: 0.0, 8: 0.0}
-    with open(tmp_path / "fit_multihead_dft.json", "w") as f:
+    with open(tmp_path / "fit_multihead_dft.json", "w", encoding="utf-8") as f:
         json.dump(E0s, f)
-    with open(tmp_path / "fit_multihead_mp2.json", "w") as f:
+    with open(tmp_path / "fit_multihead_mp2.json", "w", encoding="utf-8") as f:
         json.dump(E0s, f)
 
     heads = {