Azure test workflow -> GitHub pytest workflow

.github/workflows/run_tests.yml

@@ -0,0 +1,26 @@
+name: Run PaDELPy tests
+
+on: [push]
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v3
+      - name: Set up Python 3.11
+        uses: actions/setup-python@v3
+        with:
+          python-version: '3.11'
+      - name: Install dependencies
+        run: |
+            python -m pip install --upgrade pip
+            pip install build
+            pip install pytest pytest-md
+      - name: Install package
+        run: python -m pip install .
+      - name: Run tests
+        uses: pavelzw/pytest-action@v2
+        with:
+          emoji: false
+          report-title: 'PaDELPy test report'

pyproject.toml

@@ -22,4 +22,9 @@ classifiers = [
 
 [project.urls]
 "Homepage" = "https://github.com/ecrl/padelpy"
-"Bug Tracker" = "https://github.com/ecrl/padelpy/issues"
+"Bug Tracker" = "https://github.com/ecrl/padelpy/issues"
+
+[tool.pytest.ini_options]
+filterwarnings = [
+    "ignore::DeprecationWarning",
+]

tests/test_all.py

@@ -0,0 +1,34 @@
+import pytest
+
+from padelpy import from_sdf, from_smiles
+
+
+def test_from_smiles():
+    descriptors = from_smiles('CCC')
+    assert len(descriptors) == 1875
+    assert float(descriptors['MW']) == pytest.approx(44.0626, 1e-4)
+    assert int(descriptors['nC']) == 3
+
+
+def test_multiple_smiles():
+    smiles = ['CCC', 'CCCC']
+    descriptors = from_smiles(smiles)
+    assert len(descriptors) == 2
+    assert len(descriptors[0]) == 1875
+
+
+def test_errors():
+    bad_smiles = 'SJLDFGSJ'
+    with pytest.raises(RuntimeError):
+        _ = from_smiles(bad_smiles)
+    bad_smiles = ['SJLDFGSJ', 'CCC']
+    with pytest.raises(RuntimeError):
+        _ = from_smiles(bad_smiles)
+
+
+def test_from_sdf():
+    descriptors = from_sdf('tests/aspirin_3d.sdf')[0]
+    assert len(descriptors) == 1875
+    assert float(descriptors['MW']) == pytest.approx(180.04225, 1e-4)
+    assert float(descriptors['SsCH3']) == pytest.approx(1.2209, 1e-4)
+    assert int(descriptors['nC']) == 9