Update CI

.github/workflows/ci.yaml

@@ -1,11 +1,15 @@
 name: "CI"
 on:
+  workflow_dispatch:
   pull_request:
     branches:
       - main
   push:
     branches:
       - main
+  schedule:
+    # At 07:00 UTC
+    - cron: "0 7 * * *"
 
 concurrency:
   group: "${{ github.workflow }}-${{ github.ref }}"
@@ -46,29 +50,33 @@ jobs:
           cache-downloads-key: downloads-${{ steps.date.outputs.date }}
           create-args: >-
             python=${{ matrix.python-version }}
-
       - name: "Install"
         run: pip install --no-deps -e .
 
       - name: "Test imports"
         run: |
           # if we add more to this, consider changing to for + env vars
           python -Ic "import kartograf"
+
       - name: "Environment Information"
         run: |
           micromamba info 
           micromamba list
+
       - name: "Run tests"
         run: |
           pytest -n auto -v --cov=kartograf --cov-report=xml
+
       - name: "Test Notebooks"
+        if: ${{ matrix.os != 'macos' }}
         run: |
-          # openfe is a dep for the notebooks example, but not the package
-          micromamba install openfe=0.15
+          # install openfe for the notebook
+          micromamba install openfe
           # another dep I don't want to include in the env
           pip install --no-deps git+https://github.com/OpenFreeEnergy/openfe-benchmarks.git
           # Only need to test the notebook(s) in examples/
           pytest -v --nbval-lax examples/
+
       - name: codecov
         if: ${{ github.repository == 'OpenFreeEnergy/kartograf' && github.event != 'schedule'}}
         uses: codecov/codecov-action@v3

examples/environment.yaml

@@ -2,7 +2,7 @@ channels:
   - conda-forge
 dependencies:
   - kartograf >=1
-  - openfe >=0.15
+  - openfe >=1.0
   - pip
   - pip:
     - git+https://github.com/OpenFreeEnergy/openfe-benchmarks.git

src/kartograf/tests/test_atom_mapping_comparer.py

@@ -31,20 +31,20 @@ def test_mapping_comparison_jcs_diverse(benzene_benzene_mapping):
     mappingA = LigandAtomMapping(componentA=mapping.componentA,
                                  componentB=mapping.componentB,
                                  componentA_to_componentB={v: v for v in
-                                                           range(1, 12)})
+                                                           range(0, 6)})
     mappingB = LigandAtomMapping(componentA=mapping.componentA,
                                  componentB=mapping.componentB,
                                  componentA_to_componentB={v: v for v in
-                                                           range(12, 20)})
+                                                           range(6, 12)})
 
     score = jaccard_score(mappingA=mappingA,
                           mappingB=mappingB)
 
     assert score == 0
 
     # Check index order change
-    r1 = list(range(1, 12))
-    r2 = list(range(12, 20))
+    r1 = list(range(0, 6))
+    r2 = list(range(6, 12))
     index_mixing = list(zip(r1, r2))
 
     mappingA = LigandAtomMapping(componentA=mapping.componentA,