ending point for continuous Integration using Github actions

.github/workflows/CI.yaml

@@ -1,19 +1,22 @@
 name: CI
 
 on:
-  # GitHub has started calling new repo's first branch "main" https://github.com/github/renaming
-  # The cookiecutter uses the "--initial-branch" flag when it runs git-init
+  # GitHub has started calling the new repo's first branch "main" https://github.com/github/renaming
+  # Existing codes likely still have "master" as the primary branch
+  # Both are tracked here to keep legacy and new codes working
   push:
     branches:
+      - "master"
       - "main"
   pull_request:
     branches:
+      - "master"
       - "main"
   schedule:
-    # Weekly tests run on main by default:
+    # Nightly tests run on master by default:
     #   Scheduled workflows run on the latest commit on the default or base branch.
     #   (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
-    - cron: "0 0 * * 0"
+    - cron: "0 0 * * *"
 
 jobs:
   test:
@@ -22,10 +25,10 @@ jobs:
     strategy:
       matrix:
         os: [macOS-latest, ubuntu-latest, windows-latest]
-        python-version: [3.8, 3.9, "3.10"]
+        python-version: [3.9, 3.10, 3.11]
 
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
 
       - name: Additional info about the build
         shell: bash
@@ -35,7 +38,7 @@ jobs:
           ulimit -a
 
       # More info on options: https://github.com/marketplace/actions/provision-with-micromamba
-      - uses: mamba-org/provision-with-micromamba@main
+      - uses: mamba-org/setup-micromamba@v1
         with:
           environment-file: devtools/conda-envs/test_env.yaml
           environment-name: test

devtools/conda-envs/test_env.yaml

@@ -1,20 +1,21 @@
 name: test
 channels:
-
-  - conda-forge
-
-  - defaults
+ - conda-forge
+ - defaults
 dependencies:
-    # Base depends
-  - python
-  - pip
+   # Base depends
+ - python
+ - pip
 
-    # Testing
-  - pytest
-  - pytest-cov
-  - codecov
+ # Package dependencies
+ - numpy
+ - matplotlib
 
-    # Pip-only installs
-  #- pip:
-  #  - codecov
+ # Testing
+ - pytest
+ - pytest-cov
+ - codecov
 
+  # Pip-only installs
+ #- pip:
+ #  - codecov

molecool/tests/test_measure.py

@@ -42,4 +42,16 @@ def test_calculate_angle_many(p1, p2, p3, expected_angle):
 
     calculated_angle = molecool.calculate_angle(p1, p2, p3, degrees=True)
 
-    assert expected_angle == pytest.approx(calculated_angle), F'{calculated_angle} {expected_angle}'
+    assert expected_angle == pytest.approx(calculated_angle), F'{calculated_angle} {expected_angle}'
+
+def test_calculate_angle_radians():
+    """Test the calculate_angle function with output in radians"""
+
+    r1 = np.array([1, 0, 0])
+    r2 = np.array([0, 0, 0])
+    r3 = np.array([0, 1, 0])
+
+    expected_value = 90 * (np.pi / 180)
+
+    calculated_value = molecool.calculate_angle(r1, r2, r3)
+    assert expected_value == calculated_value