test: Run tutorials in tests

docs/examples/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py

@@ -87,9 +87,7 @@
     print("The Ni example refines instrument parameters\n")
     print("The instrument parameters are necessary to run this fit\n")
     print("Please run the Ni example first\n")
-    print("Setting Q_damp and Q_broad to the refined values\n")
-    QDAMP_I = 0.045298
-    QBROAD_I = 0.016809
+
 # If we want to run using multiprocessors, we can switch this to 'True'.
 # This requires that the 'psutil' python package installed.
 RUN_PARALLEL = False

tests/test_examples.py

@@ -1,8 +1,43 @@
+import re
 import runpy
 
 
+def get_instrument_params(res_file):
+    """Parse Qdamp and Qbroad from a .res file."""
+    qdamp = qbroad = None
+    with open(res_file, "r") as f:
+        for line in f:
+            if line.startswith("Calib_Qbroad"):
+                qbroad = float(re.split(r"\s+", line.strip())[1])
+            elif line.startswith("Calib_Qdamp"):
+                qdamp = float(re.split(r"\s+", line.strip())[1])
+    return qdamp, qbroad
+
+
 def test_all_examples(tmp_examples):
-    scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))
+    """Run all example scripts to ensure they execute without error."""
+    # Run Ni example first to produce .res file
+    ni_script = list(tmp_examples.rglob("**/FitBulkNi.py"))[0]
+    runpy.run_path(str(ni_script), run_name="__main__")
+    res_file = ni_script.parent / "res" / "Fit_Ni_Bulk.res"
+    assert res_file.exists(), f"Ni results file not found: {res_file}"
+
+    qdamp_i, qbroad_i = get_instrument_params(res_file)
+    pt_script = list(tmp_examples.rglob("**/fitNPPt.py"))[0]
+    refined_Ni_params = {"QDAMP_I": qdamp_i, "QBROAD_I": qbroad_i}
+    # run the NPPt script with the refined Ni params
+    runpy.run_path(
+        str(pt_script), run_name="__main__", init_globals=refined_Ni_params
+    )
+
+    # Run all other example scripts, patching the instrument values
+    all_scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py"))
+    scripts = [
+        s for s in all_scripts if s.name not in ("fitBulkNi.py", "fitNPPt.py")
+    ]
     for script_path in scripts:
         print(f"Testing {script_path.relative_to(tmp_examples)}")
-        runpy.run_path(str(script_path), run_name="__main__")
+        mod_globals = {"QDAMP_I": qdamp_i, "QBROAD_I": qbroad_i}
+        runpy.run_path(
+            str(script_path), run_name="__main__", init_globals=mod_globals
+        )