lint merged changes

ACEsuit · Aug 20, 2024 · 7255360 · 7255360
1 parent 2b981aa
commit 7255360
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Showing 4 changed files with 17 additions and 32 deletions.
diff --git a/mace/cli/run_train.py b/mace/cli/run_train.py
@@ -764,9 +764,7 @@ def run(args: argparse.Namespace) -> None:
                 "config.yaml": json.dumps(convert_to_json_format(extract_config_mace_model(model))),
             }
             if swa_eval:
-                torch.save(
-                    model, Path(args.model_dir) / (args.name + "_stagetwo.model")
-                )
+                torch.save(model, Path(args.model_dir) / (args.name + "_stagetwo.model"))
                 try:
                     path_complied = Path(args.model_dir) / (args.name + "_stagetwo_compiled.model")
                     logging.info(f"Compiling model, saving metadata {path_complied}")

diff --git a/mace/modules/models.py b/mace/modules/models.py
@@ -126,7 +126,9 @@ def __init__(
         self.readouts.append(LinearReadoutBlock(hidden_irreps))
 
         for i in range(num_interactions - 1):
-            hidden_irreps_out = str(hidden_irreps[0]) if i == num_interactions - 2 else hidden_irreps # Select only scalars for last layer
+            hidden_irreps_out = (
+                str(hidden_irreps[0]) if i == num_interactions - 2 else hidden_irreps
+            )  # Select only scalars for last layer
             inter = interaction_cls(
                 node_attrs_irreps=node_attr_irreps,
                 node_feats_irreps=hidden_irreps,

diff --git a/mace/tools/scripts_utils.py b/mace/tools/scripts_utils.py
@@ -246,19 +246,16 @@ def get_atomic_energies(E0s, train_collection, z_table) -> dict:
                 atomic_energies_dict = data.compute_average_E0s(train_collection, z_table)
             except Exception as e:
                 raise RuntimeError(f"Could not compute average E0s if no training xyz given, error {e} occured") from e
+        elif E0s.endswith(".json"):
+            logging.info(f"Loading atomic energies from {E0s}")
+            with open(E0s, encoding="utf-8") as f:
+                atomic_energies_dict = json.load(f)
         else:
-            if E0s.endswith(".json"):
-                logging.info(f"Loading atomic energies from {E0s}")
-                with open(E0s, "r", encoding="utf-8") as f:
-                    atomic_energies_dict = json.load(f)
-            else:
-                try:
-                    atomic_energies_dict = ast.literal_eval(E0s)
-                    assert isinstance(atomic_energies_dict, dict)
-                except Exception as e:
-                    raise RuntimeError(
-                        f"E0s specified invalidly, error {e} occured"
-                    ) from e
+            try:
+                atomic_energies_dict = ast.literal_eval(E0s)
+                assert isinstance(atomic_energies_dict, dict)
+            except Exception as e:
+                raise RuntimeError(f"E0s specified invalidly, error {e} occured") from e
     else:
         raise RuntimeError("E0s not found in training file and not specified in command line")
     return atomic_energies_dict
@@ -495,10 +492,7 @@ def create_error_table(
                     f"{metrics['rmse_virials'] * 1000:.1f}",
                 ]
             )
-        elif (
-            table_type == "PerAtomMAEstressvirials"
-            and metrics["mae_stress"] is not None
-        ):
+        elif table_type == "PerAtomMAEstressvirials" and metrics["mae_stress"] is not None:
             table.add_row(
                 [
                     name,
@@ -508,10 +502,7 @@ def create_error_table(
                     f"{metrics['mae_stress'] * 1000:.1f}",
                 ]
             )
-        elif (
-            table_type == "PerAtomMAEstressvirials"
-            and metrics["mae_virials"] is not None
-        ):
+        elif table_type == "PerAtomMAEstressvirials" and metrics["mae_virials"] is not None:
             table.add_row(
                 [
                     name,

diff --git a/mace/tools/train.py b/mace/tools/train.py
@@ -62,20 +62,14 @@ def valid_err_log(valid_loss, eval_metrics, logger, log_errors, epoch=None):
         logging.info(
             f"Epoch {epoch}: loss={valid_loss:.4f}, RMSE_E_per_atom={error_e:.1f} meV, RMSE_F={error_f:.1f} meV / A, RMSE_virials_per_atom={error_virials:.1f} meV"
         )
-    elif (
-        log_errors == "PerAtomMAEstressvirials"
-        and eval_metrics["mae_stress_per_atom"] is not None
-    ):
+    elif log_errors == "PerAtomMAEstressvirials" and eval_metrics["mae_stress_per_atom"] is not None:
         error_e = eval_metrics["mae_e_per_atom"] * 1e3
         error_f = eval_metrics["mae_f"] * 1e3
         error_stress = eval_metrics["mae_stress"] * 1e3
         logging.info(
             f"Epoch {epoch}: loss={valid_loss:.4f}, MAE_E_per_atom={error_e:.1f} meV, MAE_F={error_f:.1f} meV / A, MAE_stress={error_stress:.1f} meV / A^3"
         )
-    elif (
-        log_errors == "PerAtomMAEstressvirials"
-        and eval_metrics["mae_virials_per_atom"] is not None
-    ):
+    elif log_errors == "PerAtomMAEstressvirials" and eval_metrics["mae_virials_per_atom"] is not None:
         error_e = eval_metrics["mae_e_per_atom"] * 1e3
         error_f = eval_metrics["mae_f"] * 1e3
         error_virials = eval_metrics["mae_virials"] * 1e3