test with install from wheel, instead of from source

.github/workflows/test.yml

@@ -7,9 +7,59 @@ on:
     branches: [ master ]
 
 jobs:
-  test:
+  build-wheel:
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Set up Python
+      uses: actions/setup-python@v5
+      with:
+        python-version: '3.11'
+
+    - name: test package before building wheel
+      run: |
+        python -m pip install numpy pyparsing pytest pytest-cov
+        pytest -v
+
+    - name: build wheel
+      run: |
+        python -m pip install build
+        python -m build
+
+    - name: upload wheel
+      uses: actions/upload-artifact@v4
+      with:
+        name: wheel
+        path: dist/*.whl
+
+  check-docs-build:
+    runs-on: ubuntu-latest
+    needs: build-wheel
+
+    steps:
+    - uses: actions/checkout@v4
 
+    - name: Set up Python
+      uses: actions/setup-python@v5
+      with:
+        python-version: '3.11'
+
+    - name: Install dependencies for building docs
+      run: |
+        python -m pip install -e .[dev]
+        python -m pip install numpy scipy matplotlib sphinx
+
+    - name: check that the docs build
+      run: |
+        make -j 4 -C doc/sphinx SPHINXOPTS="-W --keep-going" html
+
+  # Test the wheel on different platforms
+  test:
     runs-on: ${{ matrix.cfg.os }}
+    needs: build-wheel
+
     strategy:
       matrix:
         cfg:
@@ -19,6 +69,7 @@ jobs:
           - { os: ubuntu-latest, py: 3.11, doc: 1 }
           - { os: windows-latest, py: 3.11 }
           - { os: macos-latest, py: 3.11 }
+      fail-fast: false
 
     steps:
     - uses: actions/checkout@v4
@@ -28,18 +79,31 @@ jobs:
       with:
         python-version: ${{ matrix.cfg.py }}
 
-    - name: Install Python dependencies
+    - name: Download the wheel
+      uses: actions/download-artifact@v4
+      with:
+        name: wheel
+        path: dist
+
+    - name: Install the wheel for Windows configuration
+      if: ${{ runner.os == 'Windows' }}
       run: |
-        python -m pip install --upgrade pip
-        python -m pip install wheel setuptools
-        python -m pip install numpy scipy matplotlib pytest pytest-cov
+        $wheel = Get-ChildItem -Path dist -Filter "periodictable*.whl" | Select-Object -First 1
+        python -m pip install $wheel.FullName
+      shell: pwsh
 
-    - name: Test with pytest
+    - name: Install the wheel for configurations other than Windows
+      if: ${{ runner.os != 'Windows' }}
+      run: python -m pip install dist/periodictable*.whl
+
+    - name: Install Python dependencies
       run: |
-        pytest -v
+        python -m pip install pytest pytest-cov
 
-    - name: check that the docs build (linux only)
-      if: matrix.cfg.doc == 1
+    # Change into the test directory to test the wheel so that the
+    # source directory is not on the path. Full tests with coverage are
+    # run before building the wheel.
+    - name: Test wheel with pytest
       run: |
-        python -m pip install sphinx
-        make -j 4 -C doc/sphinx SPHINXOPTS="-W --keep-going" html
+        cd test
+        pytest -v --pyargs --import-mode=append periodictable . ../doc/sphinx/guide

MANIFEST.in

@@ -1,4 +1,7 @@
 include LICENSE.txt
+include README.rst
+include periodictable/activation.dat
+graft periodictable/xsf
 graft doc
 prune doc/sphinx/_build
 prune doc/sphinx/build

doc/sphinx/guide/extending.rst

@@ -25,7 +25,7 @@ The simplest solution is to load it directly when your package is imported.
 In the current example, this could be done by adding the following
 line to the end of the file::
 
-    init(periodictable.core.elements)
+    init(periodictable.core.default_table())
 
 This would be fine for the current example because the table size is
 small and load time is fast.  For large tables, you may wish to

periodictable/fasta.py

@@ -491,10 +491,25 @@ def fasta_table():
 
 beta_casein = "RELEELNVPGEIVESLSSSEESITRINKKIEKFQSEEQQQTEDELQDKIHPFAQTQSLVYPFPGPIPNSLPQNIPPLTQTPVVVPPFLQPEVMGVSKVKEAMAPKHKEMPFPKYPVEPFTESQSLTLTDVENLHLPLPLLQSWMHQPHQPLPPTVMFPPQSVLSLSQSKVLPVPQKAVPYPQRDMPIQAFLLYQEPVLGPVRGPFPIIV"
 
+## Uncomment to show package path on CI infrastructure
+#def doctestpath():
+#    """
+#    Checking import path for doctests::
+#
+#        >>> import periodictable
+#        >>> print(f"Path to imported periodictable in docstr is {periodictable.__file__}")
+#        some path printed here
+#    """
+
 def test():
     from periodictable.constants import avogadro_number
     elements = default_table()
 
+    ## Uncomment to show package path on CI infrastructure
+    #import periodictable
+    #print(f"Path to imported periodictable in package is {periodictable.__file__}")
+    #print(fail_test)
+
     # Beta casein results checked against Duncan McGillivray's spreadsheet
     # name        Hmass   Dmass   vol     den   #el   xray  Hsld  Dsld
     # =========== ======= ======= ======= ===== ===== ===== ===== =====

pytest.ini

@@ -1,6 +1,7 @@
 [pytest]
 addopts = --doctest-modules --doctest-glob=*.rst --cov=periodictable
 doctest_optionflags = ELLIPSIS
+pythonpath = doc/sphinx
 testpaths = periodictable test doc/sphinx/guide
 python_files = *.py
 python_classes = NoClassTestsWillMatch

test/test_core.py

@@ -1,6 +1,10 @@
 from periodictable import H, O, Fe, helium, elements, data_files
 
 def test():
+    ## Uncomment to print the package path on the CI infrastructure
+    #import periodictable
+    #print(f"Path to imported periodictable in test dir is {periodictable.__file__}")
+    #print(fail_test)
     # Check that we can access element properties
     assert H.name == "hydrogen"
     assert H.symbol == "H"