fix deterministic valid

ACEsuit · Jun 6, 2024 · 5463656 · 5463656
1 parent 346999c
commit 5463656
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Showing 2 changed files with 6 additions and 4 deletions.
diff --git a/mace/cli/fine_tuning_select.py b/mace/cli/fine_tuning_select.py
@@ -234,7 +234,7 @@ def select_samples(
             ]
         if len(atoms_list_pt_filtered) <= args.num_samples:
             logging.info(
-                f"Number of configurations after filtering {len(atoms_list_pt_filtered} "
+                f"Number of configurations after filtering {len(atoms_list_pt_filtered)} "
                 f"is less than the number of samples {args.num_samples}, "
                 "selecting random configurations for the rest."
             )
@@ -244,9 +244,11 @@ def select_samples(
             atoms_list_pt_random_inds = np.random.choice(
                 list(range(len(atoms_list_pt_minus_filtered))),
                 args.num_samples - len(atoms_list_pt_filtered),
-                replace=False
+                replace=False,
             )
-            atoms_list_pt = atoms_list_pt_filtered + [atoms_list_pt_minus_filtered[ind] for ind in atoms_list_pt_random_inds]
+            atoms_list_pt = atoms_list_pt_filtered + [
+                atoms_list_pt_minus_filtered[ind] for ind in atoms_list_pt_random_inds
+            ]
         else:
             atoms_list_pt = atoms_list_pt_filtered
 

diff --git a/mace/cli/run_train.py b/mace/cli/run_train.py
@@ -434,7 +434,7 @@ def main() -> None:
             dataset=valid_set,
             batch_size=args.valid_batch_size,
             sampler=valid_samplers[head] if args.distributed else None,
-            shuffle=(valid_sampler is None),
+            shuffle=False
             drop_last=False,
             pin_memory=args.pin_memory,
             num_workers=args.num_workers,