Update exclude morphs option (#246)

* Update exclude

* News

Author: Sparks29032

docs/source/morphpy.rst

@@ -102,8 +102,9 @@ excluded with the apply or exclude parameters.
 
 apply: bool
     Apply morphs but do not refine.
-exclude: str
-    Exclude a manipulation from refinement by name.
+exclude: list of str
+    Exclude a manipulations from refinement by name
+    (e.g. exclude=["scale", "stretch"] excludes the scale and stretch morphs).
 scale: float
     Apply scale factor. This multiplies the function ordinate by scale.
 stretch: float

news/exclude.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* Exclude option in morphpy now takes in a list of morphs to exclude rather than excluding a single morph.
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

src/diffpy/morph/morphpy.py

@@ -13,8 +13,13 @@ def get_args(parser, params, kwargs):
             inputs.append(f"{value}")
     for key, value in kwargs.items():
         key = key.replace("_", "-")
-        inputs.append(f"--{key}")
-        inputs.append(f"{value}")
+        if key == "exclude":
+            for param in value:
+                inputs.append(f"--{key}")
+                inputs.append(f"{param}")
+        else:
+            inputs.append(f"--{key}")
+            inputs.append(f"{value}")
     (opts, pargs) = parser.parse_args(inputs)
     return opts, pargs
 

tests/test_morphpy.py

@@ -148,6 +148,48 @@ class Chain:
                     morphapp_params[key], abs=1e-08
                 )
 
+    def test_exclude(self, setup_morph):
+        morph_file = self.testfiles[0]
+        target_file = self.testfiles[-1]
+        morph_info, _ = morph(
+            morph_file,
+            target_file,
+            scale=1,
+            stretch=0,
+            exclude=["scale", "stretch"],
+            sort_by="temperature",
+        )
+
+        # Nothing should be refined
+        assert pytest.approx(morph_info["scale"]) == 1
+        assert pytest.approx(morph_info["stretch"]) == 0
+
+        morph_info, _ = morph(
+            morph_file,
+            target_file,
+            scale=1,
+            stretch=0,
+            exclude=["scale"],
+            sort_by="temperature",
+        )
+
+        # Stretch only should be refined
+        assert pytest.approx(morph_info["scale"]) == 1
+        assert pytest.approx(morph_info["stretch"]) != 0
+
+        morph_info, _ = morph(
+            morph_file,
+            target_file,
+            scale=1,
+            stretch=0,
+            exclude=["stretch"],
+            sort_by="temperature",
+        )
+
+        # Scale only should be refined
+        assert pytest.approx(morph_info["scale"]) != 1
+        assert pytest.approx(morph_info["stretch"]) == 0
+
     def test_morphpy(self, setup_morph):
         morph_results = {}
         morph_file = self.testfiles[0]