add test functions for overloading mud with simulated data added in conftest

Author: yucongalicechen

src/diffpy/labpdfproc/tests/conftest.py

@@ -11,6 +11,8 @@ def user_filesystem(tmp_path):
     input_dir.mkdir(parents=True, exist_ok=True)
     home_dir = base_dir / "home_dir"
     home_dir.mkdir(parents=True, exist_ok=True)
+    test_dir = base_dir / "test_dir"
+    test_dir.mkdir(parents=True, exist_ok=True)
 
     chi_data = "dataformat = twotheta\n mode = xray\n # chi_Q chi_I\n 1 2\n 3 4\n 5 6\n 7 8\n"
     xy_data = "1 2\n 3 4\n 5 6\n 7 8"
@@ -51,4 +53,19 @@ def user_filesystem(tmp_path):
     with open(home_dir / "diffpyconfig.json", "w") as f:
         json.dump(home_config_data, f)
 
+    z_scan_data = """
+        -1.00000000 100000.00000000
+        -0.77777778 100000.00000000
+        -0.55555556 100000.00000000
+        -0.33333333 10687.79256604
+        -0.11111111 5366.53289631
+        0.11111111 5366.53289631
+        0.33333333 10687.79256604
+        0.55555556 100000.00000000
+        0.77777778 100000.00000000
+        1.00000000 100000.00000000
+    """
+    with open(test_dir / "testfile.xy", "w") as f:
+        f.write(z_scan_data)
+
     yield tmp_path

src/diffpy/labpdfproc/tests/test_tools.py

@@ -13,6 +13,7 @@
     load_user_metadata,
     preprocessing_args,
     set_input_lists,
+    set_mud,
     set_output_directory,
     set_wavelength,
 )
@@ -188,6 +189,32 @@ def test_set_wavelength_bad(inputs, msg):
         actual_args = set_wavelength(actual_args)
 
 
+def test_set_mud(user_filesystem):
+    cli_inputs = ["2.5", "data.xy"]
+    actual_args = get_args(cli_inputs)
+    actual_args = set_mud(actual_args)
+    assert actual_args.mud == pytest.approx(2.5, rel=0.1, abs=0.1)
+    assert actual_args.z_scan_file is None
+
+    cwd = Path(user_filesystem)
+    test_dir = cwd / "test_dir"
+    os.chdir(cwd)
+    inputs = ["--z-scan-file", "test_dir/testfile.xy"]
+    expected = [3, str(test_dir / "testfile.xy")]
+    cli_inputs = ["2.5", "data.xy"] + inputs
+    actual_args = get_args(cli_inputs)
+    actual_args = set_mud(actual_args)
+    assert actual_args.mud == pytest.approx(expected[0], rel=0.1, abs=0.1)
+    assert actual_args.z_scan_file == expected[1]
+
+
+def test_set_mud_bad():
+    cli_inputs = ["2.5", "data.xy", "--z-scan-file", "invalid file"]
+    actual_args = get_args(cli_inputs)
+    with pytest.raises(FileNotFoundError, match="Cannot find invalid file. Please specify a valid file path."):
+        actual_args = set_mud(actual_args)
+
+
 params5 = [
     ([], []),
     (
@@ -317,5 +344,6 @@ def test_load_metadata(mocker, user_filesystem):
             "username": "cli_username",
             "email": "[email protected]",
             "package_info": {"diffpy.labpdfproc": "1.2.3", "diffpy.utils": "3.3.0"},
+            "z_scan_file": None,
         }
         assert actual_metadata == expected_metadata

src/diffpy/labpdfproc/tools.py

@@ -152,7 +152,7 @@ def set_mud(args):
         filepath = Path(args.z_scan_file).resolve()
         if not filepath.is_file():
             raise FileNotFoundError(f"Cannot find {args.z_scan_file}. Please specify a valid file path.")
-        args.z_scan_file = filepath
+        args.z_scan_file = str(filepath)
         args.mud = compute_mud(filepath)
     return args