CI: test that runs pdf pack examples in CI

.gitignore

@@ -6,6 +6,11 @@ __pycache__/
 # C extensions
 *.so
 
+# ignore any data saved by the diffpy.cmi examples
+docs/examples/ch*/solutions/diffpy-cmi/fig/*
+docs/examples/ch*/solutions/diffpy-cmi/fit/*
+docs/examples/ch*/solutions/diffpy-cmi/res/*
+
 # Distribution / packaging
 .Python
 env/

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

@@ -70,7 +70,7 @@
 
 # If we want to run using multiprocessors, we can switch this to 'True'.
 # This requires that the 'psutil' python package installed.
-RUN_PARALLEL = True
+RUN_PARALLEL = False
 
 
 # Functions that will carry out the refinement ##################

docs/examples/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py

@@ -199,9 +199,6 @@ def plot_results(recipe, figname):
     diff = g - gcalc + diffzero
 
     mpl.rcParams.update(mpl.rcParamsDefault)
-    plt.style.use(
-        str(PWD.parent.parent.parent / "utils" / "billinge.mplstyle")
-    )
 
     fig, ax1 = plt.subplots(1, 1)
 

docs/source/tutorials/index.rst

@@ -6,7 +6,7 @@ Despite its utility, PDF fitting and analysis can be challenging.
 The process of understand PDFs requires time, care, and the development of intuition to connect structural models to experimental data.
 Hopefully by the end of this tutorial series, PDF fitting will go from being a mysterious black box to a powerful tool in your structural analysis.
 
-Example usage of ``diffpy.cmi`` can be found at `this GitHub repo <https://github.com/diffpy/pdfttp_data>`_.
+Example usage of ``diffpy.cmi`` can be found at `this GitHub repo <https://github.com/Billingegroup/pdfttp_data>`_.
 
 .. _structural-parameters:
 

news/test-tutorial-CI.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* Add CI for testing examples of the PDF pack.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

tests/conftest.py

@@ -1,8 +1,12 @@
+import importlib.util
 import json
 from pathlib import Path
 
+import matplotlib
 import pytest
 
+__examples_dir__ = Path(__file__).parent.parent / "docs" / "examples"
+
 
 @pytest.fixture
 def user_filesystem(tmp_path):
@@ -17,3 +21,24 @@ def user_filesystem(tmp_path):
         json.dump(home_config_data, f)
 
     yield tmp_path
+
+
+@pytest.fixture(scope="session", autouse=True)
+def use_headless_matplotlib():
+    """Force matplotlib to use a headless backend during tests."""
+    matplotlib.use("Agg")
+
+
+def load_module_from_path(path: Path):
+    """Load a module given an absolute Path."""
+    spec = importlib.util.spec_from_file_location(path.stem, path)
+    module = importlib.util.module_from_spec(spec)
+    spec.loader.exec_module(module)
+    return module
+
+
+def run_cmi_script(script_path: Path):
+    """General runner for example scripts with a main()."""
+    module = load_module_from_path(script_path)
+    assert hasattr(module, "main"), f"{script_path} has no main() function"
+    module.main()

tests/test_ch03.py

@@ -0,0 +1,18 @@
+from pathlib import Path
+
+import pytest
+from conftest import __examples_dir__, run_cmi_script
+
+
+@pytest.mark.parametrize(
+    "relative_path",
+    [
+        f"{__examples_dir__}/ch03NiModelling"
+        + "/solutions/diffpy-cmi/fitBulkNi.py",
+        f"{__examples_dir__}/ch03NiModelling"
+        + "/solutions/diffpy-cmi/fitNPPt.py",
+    ],
+)
+def test_ch03_examples(relative_path):
+    script_path = Path(__file__).parent.parent / relative_path
+    run_cmi_script(script_path)

tests/test_ch05.py

@@ -0,0 +1,15 @@
+from pathlib import Path
+
+import pytest
+from conftest import __examples_dir__, run_cmi_script
+
+
+@pytest.mark.parametrize(
+    "relative_path",
+    [
+        f"{__examples_dir__}/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py",
+    ],
+)
+def test_ch05_examples(relative_path):
+    script_path = Path(__file__).parent.parent / relative_path
+    run_cmi_script(script_path)

tests/test_ch06.py

@@ -0,0 +1,16 @@
+from pathlib import Path
+
+import pytest
+from conftest import __examples_dir__, run_cmi_script
+
+
+@pytest.mark.parametrize(
+    "relative_path",
+    [
+        f"{__examples_dir__}/ch06RefineCrystalStructureGen"
+        + "/solutions/diffpy-cmi/fitCrystalGen.py",
+    ],
+)
+def test_ch06_examples(relative_path):
+    script_path = Path(__file__).parent.parent / relative_path
+    run_cmi_script(script_path)

tests/test_ch07.py

@@ -0,0 +1,16 @@
+from pathlib import Path
+
+import pytest
+from conftest import __examples_dir__, run_cmi_script
+
+
+@pytest.mark.parametrize(
+    "relative_path",
+    [
+        f"{__examples_dir__}/ch07StructuralPhaseTransitions"
+        + "/solutions/diffpy-cmi/fitTSeries.py",
+    ],
+)
+def test_ch07_examples(relative_path):
+    script_path = Path(__file__).parent.parent / relative_path
+    run_cmi_script(script_path)

tests/test_ch08.py

@@ -0,0 +1,16 @@
+from pathlib import Path
+
+import pytest
+from conftest import __examples_dir__, run_cmi_script
+
+
+@pytest.mark.parametrize(
+    "relative_path",
+    [
+        f"{__examples_dir__}/ch08NPRefinement"
+        + "/solutions/diffpy-cmi/fitCdSeNP.py",
+    ],
+)
+def test_ch08_examples(relative_path):
+    script_path = Path(__file__).parent.parent / relative_path
+    run_cmi_script(script_path)

tests/test_ch11.py

@@ -0,0 +1,15 @@
+from pathlib import Path
+
+import pytest
+from conftest import __examples_dir__, run_cmi_script
+
+
+@pytest.mark.parametrize(
+    "relative_path",
+    [
+        f"{__examples_dir__}/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py",
+    ],
+)
+def test_ch11_examples(relative_path):
+    script_path = Path(__file__).parent.parent / relative_path
+    run_cmi_script(script_path)