minor fix

choderalab · Mar 14, 2024 · 21ce727 · 21ce727
1 parent 87197f8
commit 21ce727
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Showing 3 changed files with 7 additions and 3 deletions.
diff --git a/espfit/app/train.py b/espfit/app/train.py
@@ -329,6 +329,9 @@ def output_directory_path(self, value):
     def report_loss(self, epoch, loss_dict):
         """Report loss.
 
+        This method reports the loss at a given epoch to a log file.
+        Each loss component is multiplied by 100 for better readability.
+
         Parameters
         ----------
         loss_dict : dict
@@ -342,6 +345,7 @@ def report_loss(self, epoch, loss_dict):
 
         log_file_path = os.path.join(self.output_directory_path, 'reporter.log')
         df_new = pd.DataFrame.from_dict(loss_dict, orient='index').T
+        df_new.mul(100)   # Multiple each loss component by 100
         df_new.insert(0, 'epoch', epoch)
 
         if os.path.exists(log_file_path):

diff --git a/espfit/tests/test_app_train.py b/espfit/tests/test_app_train.py
@@ -45,9 +45,9 @@ def test_load_dataset(tmpdir):
     # Prepare input dataset ready for training
     temporary_directory = tmpdir.mkdir('misc')
     ds.drop_duplicates(isomeric=False, keep=True, save_merged_dataset=True, dataset_name='misc', output_directory_path=str(temporary_directory))
-    ds.reshape_conformation_size(n_confs=50)
     ds.compute_relative_energy()
-
+    ds.reshape_conformation_size(n_confs=50)
+
     return ds
 
 

diff --git a/espfit/tests/test_app_train_sampler.py b/espfit/tests/test_app_train_sampler.py
@@ -46,8 +46,8 @@ def test_load_dataset(tmpdir):
     # Prepare input dataset ready for training
     temporary_directory = tmpdir.mkdir('misc')
     ds.drop_duplicates(save_merged_dataset=True, dataset_name='misc', output_directory_path=str(temporary_directory))
-    ds.reshape_conformation_size(n_confs=50)
     ds.compute_relative_energy()
+    ds.reshape_conformation_size(n_confs=50)
 
     return ds