linting

tests/conftest.py

@@ -1,7 +1,8 @@
-from typing import List
 import os
 import urllib
 import zipfile
+from typing import List
+
 import numpy as np
 import pytest
 from ase import Atoms
@@ -89,14 +90,14 @@ def get_md22_stachyose(get_tmp_path):
 
     with zipfile.ZipFile(file_path, "r") as zip_ref:
         zip_ref.extractall(data_path)
-    
+
     file_path = modify_xyz_file(
-            file_path.with_suffix(".xyz"), target_string="Energy", replacement_string="energy"
-        )
-    
+        file_path.with_suffix(".xyz"), target_string="Energy", replacement_string="energy"
+    )
+
     return file_path
-    
-    
+
+
 def modify_xyz_file(file_path, target_string, replacement_string):
     new_file_path = file_path.with_name(file_path.stem + "_mod" + file_path.suffix)
 
@@ -105,4 +106,4 @@ def modify_xyz_file(file_path, target_string, replacement_string):
             # Replace all occurrences of the target string with the replacement string
             modified_line = line.replace(target_string, replacement_string)
             output_file.write(modified_line)
-    return new_file_path
+    return new_file_path

tests/regression_tests/test_apax_training.py

@@ -1,22 +1,16 @@
-import os
 import pathlib
-import urllib
-import zipfile
 import uuid
 
 import numpy as np
-import pandas as pd
 import pytest
 import yaml
 
 from apax.train.run import run
-from apax.data.statistics import scale_method_list, shift_method_list
 
 TEST_PATH = pathlib.Path(__file__).parent.resolve()
 
-def load_config_and_run_training(
-    config_path, **config_kwargs
-):
+
+def load_config_and_run_training(config_path, **config_kwargs):
     with open(config_path.as_posix(), "r") as stream:
         config_dict = yaml.safe_load(stream)
 
@@ -25,19 +19,19 @@ def load_config_and_run_training(
             config_dict[pydentic_model_key][h_param_key] = value
 
     run(config_dict)
-    
+
 
 def load_csv(filename):
-    data = np.loadtxt(filename, delimiter=',', skiprows=1)  # Skip the header row
+    data = np.loadtxt(filename, delimiter=",", skiprows=1)  # Skip the header row
 
-    with open(filename, 'r') as file:
-        header = file.readline().strip().split(',')
+    with open(filename, "r") as file:
+        header = file.readline().strip().split(",")
 
     data_dict = {header[i]: data[:, i].tolist() for i in range(len(header))}
 
     return data_dict
 
-    
+
 @pytest.mark.slow
 def test_regression_model_training(get_md22_stachyose, get_tmp_path):
     config_path = TEST_PATH / "apax_config.yaml"
@@ -60,10 +54,8 @@ def test_regression_model_training(get_md22_stachyose, get_tmp_path):
         "val_forces_mse": 0.017160819058234304,
         "val_loss": 0.45499257304743396,
     }
-    for key in comparison_metrics.keys():
-        print(np.array(current_metrics[key])[-1])
 
     for key in comparison_metrics.keys():
         assert (
             abs((np.array(current_metrics[key])[-1] / comparison_metrics[key]) - 1) < 1e-3
-        )
+        )

tests/unit_tests/data/test_statistics.py

@@ -2,8 +2,8 @@
 from ase import Atoms
 from ase.calculators.singlepoint import SinglePointCalculator
 
-from apax.data.statistics import PerElementRegressionShift
 from apax.data.input_pipeline import create_dict_dataset
+from apax.data.statistics import PerElementRegressionShift
 
 
 def test_energy_per_element():