test: add tests for app_runmacro.py

Author: ycexiao

news/add-test.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* No news added: Add more tests fro app_runmacro.py.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

src/diffpy/apps/app_runmacro.py

@@ -10,7 +10,7 @@
 grammar = r"""
 Program:
     commands*=Command
-    variable=VariableBlock
+    variable=VariableBlock?
 ;
 
 Command:
@@ -86,9 +86,22 @@ def input_as_list(self, key, value):
     def load_command_processor(self, command):
         if command.component == "structure":
             # TODO: support multiple structures input in the future
+            if (
+                self.inputs.get("initialize_structures.structure_paths")
+                is not None
+            ):
+                raise ValueError(
+                    "Multiple structures are not supported by `runmacro` yet. "
+                    "Please use python script instead."
+                )
             key = "initialize_structures.structure_paths"
             variable = "structure"
         elif command.component == "profile":
+            if self.inputs.get("initialize_profile.profile_path") is not None:
+                raise ValueError(
+                    "Multiple profiles are not supported by `runmacro`. "
+                    "Please use python script instead."
+                )
             key = "initialize_profile.profile_path"
             variable = "profile"
         else:

tests/test_runmacro.py

@@ -1,18 +1,20 @@
 from pathlib import Path
 
 import numpy
+import pytest
 from helper import make_cmi_recipe
 from scipy.optimize import least_squares
 
 from diffpy.apps.app_runmacro import MacroParser
 
+_STRUCTURE_PATH = str(Path(__file__).parent / "data" / "Ni.cif")
+_PROFILE_PATH = str(Path(__file__).parent / "data" / "Ni.gr")
+
 
 def test_meta_model():
     # C1: Run the same fit with pdfadapter and diffpy_cmi
     #   Expect the refined parameters to be the same within 1e-5
     # diffpy_cmi fitting
-    structure_path = Path(__file__).parent / "data" / "Ni.cif"
-    profile_path = Path(__file__).parent / "data" / "Ni.gr"
     initial_pv_dict = {
         "s0": 0.4,
         "qdamp": 0.04,
@@ -30,12 +32,7 @@ def test_meta_model():
         "qbroad",
     ]
     diffpycmi_recipe = make_cmi_recipe(
-        str(structure_path), str(profile_path), initial_pv_dict
-    )
-    structure_path = Path(__file__).parent / "data" / "Ni.cif"
-    profile_path = Path(__file__).parent / "data" / "Ni.gr"
-    diffpycmi_recipe = make_cmi_recipe(
-        str(structure_path), str(profile_path), initial_pv_dict
+        _STRUCTURE_PATH, _PROFILE_PATH, initial_pv_dict
     )
     diffpycmi_recipe.fithooks[0].verbose = 0
     diffpycmi_recipe.fix("all")
@@ -51,8 +48,8 @@ def test_meta_model():
         diffpy_pv_dict[pname] = parameter.value
 
     diffpy_dsl = f"""
-load structure G1 from "{str(structure_path)}"
-load profile exp_ni from "{str(profile_path)}"
+load structure G1 from "{_STRUCTURE_PATH}"
+load profile exp_ni from "{_PROFILE_PATH}"
 
 set G1 spacegroup as auto
 set exp_ni q_range as 0.1 25
@@ -78,3 +75,137 @@ def test_meta_model():
         diffpy_value = diffpy_pv_dict[var_name]
         interpreter_value = interpreter_results["variables"][var_name]["value"]
         assert numpy.isclose(diffpy_value, interpreter_value, atol=1e-5)
+
+
+@pytest.mark.parametrize(
+    "command_string, expected_inputs, expected_variables",
+    [
+        # C1: load structure G1 from "path/to/structure.cif"
+        # Expect inputs and variables to be set correctly
+        (
+            f'load structure G1 from "{_STRUCTURE_PATH}"',
+            {
+                "initialize_structures.structure_paths": _STRUCTURE_PATH,
+                "initialize_structures.names": ["G1"],
+            },
+            {"G1": "structure"},
+        ),
+        # C2: load profile exp_ni from "path/to/profile.gr"
+        # Expect inputs and variables to be set correctly
+        (
+            f'load profile exp_ni from "{_PROFILE_PATH}"',
+            {"initialize_profile.profile_path": _PROFILE_PATH},
+            {"exp_ni": "profile"},
+        ),
+        # C3: create equation variables s0
+        # Expect variable names to be stored
+        (
+            "create equation variables s0",
+            {"add_contribution_variables.variable_names": ["s0"]},
+            {},
+        ),
+        # C4: save to "results.json"
+        # Expect result path to be stored
+        (
+            'save to "results.json"',
+            {"save_results.result_path": "results.json"},
+            {},
+        ),
+        # C5: set equation as "s0*G1"
+        # Expect equation to be stored
+        (
+            'set equation as "s0*G1"',
+            {"initialize_contribution.equation": ["s0*G1"]},
+            {},
+        ),
+        # C6: set exp_ni q_range as 0.1 25
+        # Expect q_range to be stored
+        (
+            f'load profile exp_ni from "{_PROFILE_PATH}"\n'
+            "set exp_ni q_range as 0.1 25",
+            {"initialize_profile.q_range": [0.1, 25]},
+            {"exp_ni": "profile"},
+        ),
+        # C7: set exp_ni calculation_range as 1.5 50 0.01
+        # Expect calculation_range to be stored
+        (
+            f'load profile exp_ni from "{_PROFILE_PATH}"\n'
+            "set exp_ni calculation_range as 1.5 50 0.01",
+            {"initialize_profile.calculation_range": [1.5, 50, 0.01]},
+            {"exp_ni": "profile"},
+        ),
+        # C8: set G1 spacegroup as auto
+        # Expect spacegroup to be stored
+        (
+            f'load structure G1 from "{_STRUCTURE_PATH}"\n'
+            "set G1 spacegroup as auto",
+            {"initialize_structures.spacegroups": ["auto"]},
+            {"G1": "structure"},
+        ),
+        # C9: variables section with multiple variables
+        # Expect variable names and values to be stored
+        (
+            """
+variables:
+---
+- G1_a: 3.52
+- s0
+- G1_Uiso_0: 0.005
+---
+""",
+            {
+                "set_initial_variable_values.variable_name_to_value": {
+                    "G1_a": 3.52,
+                    "G1_Uiso_0": 0.005,
+                },
+                "refine_variables.variable_names": ["G1_a", "s0", "G1_Uiso_0"],
+            },
+            {},
+        ),
+    ],
+)
+def test_command_processor(
+    command_string, expected_inputs, expected_variables
+):
+    parser = MacroParser()
+    parser.parse(command_string)
+    for key, value in expected_inputs.items():
+        assert parser.inputs[key] == value
+    assert dict(parser.variables) == expected_variables
+
+
+@pytest.mark.parametrize(
+    "command_string, expected_exception, match",
+    [
+        (
+            f'load unknown foo from "{_STRUCTURE_PATH}"',
+            ValueError,
+            "Unknown component type: unknown "
+            "Please use 'structure' or 'profile'.",
+        ),
+        (
+            'load structure foo from "/nonexistent/path.cif"',
+            FileNotFoundError,
+            "structure /nonexistent/path.cif not found. "
+            "Please ensure the path is correct and the file exists.",
+        ),
+        (
+            f'load structure G1 from "{_STRUCTURE_PATH}"\n'
+            f'load structure G2 from "{_STRUCTURE_PATH}"',
+            ValueError,
+            "Multiple structures are not supported by `runmacro` yet. "
+            "Please use python script instead.",
+        ),
+        (
+            f'load profile p1 from "{_PROFILE_PATH}"\n'
+            f'load profile p2 from "{_PROFILE_PATH}"',
+            ValueError,
+            "Multiple profiles are not supported by `runmacro`. "
+            "Please use python script instead.",
+        ),
+    ],
+)
+def test_load_command_processor_bad(command_string, expected_exception, match):
+    parser = MacroParser()
+    with pytest.raises(expected_exception, match=match):
+        parser.parse(command_string)