Merge remote-tracking branch 'upstream/main' into fix-gmx-build

.github/workflows/oe_license.yml

@@ -2,17 +2,14 @@ name: OE License
 
 on:
   push:
-    branches:
-      - "master"
-  pull_request:
-    branches:
-      - "master"
   workflow_dispatch:
   schedule:
-    # 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 * * *"
+    - cron: "0 2 * * *"
+
+defaults:
+  run:
+    shell: bash -leo pipefail {0} {0}
+
 
 jobs:
   test:
@@ -23,32 +20,15 @@ jobs:
     steps:
       - uses: actions/checkout@v4
 
-      - name: Additional info about the build
-        shell: bash
-        run: |
-          uname -a
-          df -h
-          ulimit -a
-
-      # More info on options: https://github.com/conda-incubator/setup-miniconda
-      - uses: conda-incubator/setup-miniconda@v3.0.1
+      - name: Set up conda environment
+        uses: mamba-org/setup-micromamba@v1
         with:
-          python-version: "3.7"
-          channels: conda-forge,defaults,openeye
-          auto-update-conda: true
-          auto-activate-base: true
-          show-channel-urls: true
-
-      - name: Install OpenEye tools
-        shell: bash -l {0}
-        run:  conda install openeye-toolkits
+          environment-file: devtools/conda-envs/oe_license_check.yaml
 
       - name: Decrypt OpenEye license
-        shell: bash
         env:
           ENC_OE_LICENSE: ${{ secrets.OE_LICENSE }}
         run: echo "${ENC_OE_LICENSE}" > ${OE_LICENSE}
 
       - name: Check OpenEye license
-        shell: bash -l {0}
-        run: python -c "import openeye; assert openeye.OEChemIsLicensed()"
+        run: python -c "import openeye; assert openeye.OEChemIsLicensed(), 'OpenEye licenses out of date!'"

README.md

@@ -2,7 +2,8 @@
 
 This repostiory tracks the status of the core pieces of infrastructure built, maintained and heavily used by the Open Force Field consortium.
 
-OpenEye License status: ![OE License](https://github.com/openforcefield/status/workflows/OE%20License/badge.svg)
+OpenEye License status:
+[![OE License](https://github.com/openforcefield/status/actions/workflows/oe_license.yml/badge.svg?branch=main)](https://github.com/openforcefield/status/actions/workflows/oe_license.yml)
 
 | Package | Contact | Tests | Documentation | Coverage | Conda build | pre-commit CI
 |:--|:--|:--|:--|:--|:--|:--

devtools/conda-envs/oe_license_check.yaml

@@ -0,0 +1,7 @@
+name: oe-license-check
+channels:
+  - openeye
+  - conda-forge
+dependencies:
+  - python =3.10
+  - openeye-toolkits