CI: test that runs pdf pack examples in CI

.github/workflows/test-pdf-pack.yml

@@ -0,0 +1,61 @@
+name: Test PDF Pack Scripts
+
+on:
+  push:
+    branches: main
+  pull_request:
+  workflow_dispatch:
+
+jobs:
+  test-conda:
+    name: conda-${{ matrix.python-version }}-${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest, windows-latest]
+        python-version: [3.11, 3.12, 3.13] # requires manual update
+    steps:
+      - uses: actions/checkout@v4
+      - name: Set up conda
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          python-version: ${{ matrix.python-version }}
+          channels: conda-forge
+      - name: Install diffpy.cmi
+        run: |
+          conda install -y diffpy.cmi
+      - name: Run diffpy.cmi scripts from docs/examples
+        shell: bash
+        run: |
+          set -e
+          export MPLBACKEND=Agg
+          for script in docs/examples/ch*/solutions/diffpy-cmi/*.py; do
+            python "$script"
+          done
+
+  test-pip:
+    name: pip-${{ matrix.python-version }}-${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest, windows-latest]
+        python-version: [3.11, 3.12, 3.13] # requires manual update
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+      - name: Install diffpy.cmi (pip)
+        run: |
+          python -m pip install --upgrade pip
+          pip install diffpy.cmi
+      - name: Run diffpy.cmi scripts from docs/examples
+        shell: bash
+        run: |
+          set -e
+          export MPLBACKEND=Agg
+          for script in docs/examples/ch*/solutions/diffpy-cmi/*.py; do
+            python "$script"
+          done

.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)
 

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>