Merge branch 'main' into feature/protocolresult_n_protocol_dag_results

.github/workflows/conda_cron.yaml

@@ -5,6 +5,9 @@ on:
   schedule:
     # At 07:00 UTC every day
     - cron: "0 7 * * *"
+  pull_request:
+    branches:
+      - main
 
 concurrency:
   group: "${{ github.workflow }}-${{ github.ref }}"
@@ -21,13 +24,11 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        # Note: pinned to macos-12
-        # see https://github.com/OpenFreeEnergy/openfe/issues/842
-        os: ['ubuntu-latest', 'macos-12']
+        os: ['ubuntu-latest', 'macos-14']
         python-version:
-          - "3.9"
           - "3.10"
           - "3.11"
+          - "3.12"
 
     steps:
       - name: setup micromamba
@@ -52,12 +53,13 @@ jobs:
 
       - id: run-tests
         name: run tests
-        continue-on-error: true
         run: pytest -n auto --pyargs gufe
 
       - uses: actions/checkout@v4
+        if: ${{ always() }}
 
       - name: raise-or-close-issue
+        if: ${{ always() }}
         env:
           CI_OUTCOME: ${{ steps.run-tests.outcome }}
           TITLE: "[CI] CONDA CRON FAILURE ${{ matrix.os }} python ${{ matrix.python-version }}"

environment.yml

@@ -6,6 +6,7 @@ dependencies:
   - coverage
   - networkx
   - numpy
+  - openmm <8.2
   - openff-toolkit >=0.15.1
   - openff-units ==0.2.0  # https://github.com/openforcefield/openff-units/issues/69
   - pint <0.22  # https://github.com/openforcefield/openff-units/issues/69