Fix linting

wehs7661 · Oct 9, 2024 · 6546093 · 6546093
1 parent 8b25cd6
commit 6546093
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Showing 3 changed files with 6 additions and 9 deletions.
diff --git a/ensemble_md/tests/test_coordinate_swap.py b/ensemble_md/tests/test_coordinate_swap.py
@@ -229,7 +229,6 @@ def test_write_line():
     new_coord = [5.4400544, 0.6561325, 8.3108530]
     atom_num = 12264
     coordinate_swap.write_line(test_file, line_merged, line, atom_num, vel, new_coord)
-
     line_merged = '   2.74964   2.74964   2.74964\n'
     line = ['2.74964', '2.74964', '2.74964\n']
     coordinate_swap.write_line(test_file, line_merged, line, atom_num, vel, new_coord)

diff --git a/ensemble_md/tests/test_gmx_parser.py b/ensemble_md/tests/test_gmx_parser.py
@@ -129,7 +129,6 @@ def test_read_top(self):
     for resname, top_file in zip(resname_list, top_files):
         top = gmx_parser.read_top(f'{input_path}/coord_swap/{top_file}', resname)
         assert len(top) > 0
-
     wrong_resname = ['B2C', 'C2D', 'D2E']
     for resname, top_file in zip(wrong_resname, top_files):
         with pytest.raises(Exception, match=f'Residue {resname} can not be found in {top_file}'):

diff --git a/ensemble_md/tests/test_replica_exchange_EE.py b/ensemble_md/tests/test_replica_exchange_EE.py
@@ -391,19 +391,18 @@ def test_set_params_mtrexee(self, params_dict):
         os.remove('ensemble_md/tests/data/check_gro.py')
 
         # 2-2. The case where we use the dafult function
-        params_dict['modify_coords'] = 'default' 
+        params_dict['modify_coords'] = 'default'
         # Without swap_rep_pattern defined
-        with pytest.raises(Exception, 'swap_rep_pattern option must be filled in if using default swapping function and not swap guide'): # noqa: E501
+        with pytest.raises(Exception, 'swap_rep_pattern option must be filled in if using default swapping function and not swap guide'):  # noqa: E501
             REXEE = get_REXEE_instance(params_dict)
-        #Without resname_list defined
+        # Without resname_list defined
         params_dict['swap_rep_pattern'] = [[[0, 1], [1, 0]], [[[1, 1], [2, 0]]]]
-        with pytest.raises(Exception, 'resname_list option must be filled in if using default swapping function and not swap guide'): # noqa: E501
-            REXEE = get_REXEE_instance(params_dict)            
-        #With everything defined
+        with pytest.raises(Exception, 'resname_list option must be filled in if using default swapping function and not swap guide'):  # noqa: E501
+            REXEE = get_REXEE_instance(params_dict)
+        # With everything defined
         params_dict['resname_list'] = ['A', 'B']
         REXEE = get_REXEE_instance(params_dict)
         assert REXEE.modify_coords_fn.__name__ == 'default_coords_fn'
-
     @patch('ensemble_md.replica_exchange_EE.subprocess.run')
     @patch('builtins.print')
     def test_check_gmx_executable(self, mock_print, mock_run, params_dict):