bugfix finetuning, evaluation and finetuning on tf data set

thorben-frank · Apr 9, 2024 · 0c2ff72 · 0c2ff72
1 parent faa5892
commit 0c2ff72
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Showing 4 changed files with 369 additions and 151 deletions.
diff --git a/mlff/CLI/run_evaluation.py b/mlff/CLI/run_evaluation.py
@@ -31,7 +31,12 @@ def evaluate_so3krates_sparse():
 
     pick_idx = splits[args.on_split] if args.on_split != 'full' else None
 
-    metrics = from_config.run_evaluation(config=cfg, num_test=args.num_test, pick_idx=pick_idx)
+    metrics = from_config.run_evaluation(
+        config=cfg,
+        num_test=args.num_test,
+        pick_idx=pick_idx,
+        on_split=args.on_split
+    )
     print(metrics)
 
 

diff --git a/mlff/CLI/run_evaluation_on.py b/mlff/CLI/run_evaluation_on.py
@@ -109,10 +109,11 @@ def evaluate_so3krates_sparse_on():
         args.write_batch_metrics_to
     ).expanduser().resolve() if args.write_batch_metrics_to is not None else None
 
-    if write_batch_metrics_to.suffix == '.csv':
-        pass
-    else:
-        write_batch_metrics_to = f'{write_batch_metrics_to}.csv'
+    if write_batch_metrics_to is not None:
+        if write_batch_metrics_to.suffix == '.csv':
+            pass
+        else:
+            write_batch_metrics_to = f'{write_batch_metrics_to}.csv'
 
     metrics = from_config.run_evaluation(
         config=cfg,