use only conda-forge GROMACS

Replace GROMACS in macOS runners: 2018.6 (bioconda) --> 2024.2 (conda-forge)
Becksteinlab · Jun 15, 2024 · 51e9327 · 51e9327
1 parent 978dfb7
commit 51e9327
Showing 1 changed file with 10 additions and 3 deletions.
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -50,17 +50,24 @@ jobs:
           - os: ubuntu-latest
             python-version: "3.11"
             gromacs-version: "2022.4"
+          - os: ubuntu-latest
+            python-version: "3.11"
+            gromacs-version: "2023.4"	    
+          - os: ubuntu-latest
+            python-version: "3.11"
+            gromacs-version: "2024.2"	    
           # explicitly include a few macOS runners: MUST use 2018.6:
           # (conda-forge GROMACS >= 2021 is compiled to use rdtscp CPU instruction but these
           # are not available in the macOS GitHub runner so we need to use a different GROMACS
           # version. 2018.5 from bioconda works. (2021.5 worked previously but not anymore.)
           # Locally 2023.1 was successfully tested on Intel macOS 13.5.)
+	  # Jun 2024: 2018.6 is not found anymore 
           - os: macOS-latest
             python-version: "3.11"
-            gromacs-version: "2018.6"
+	    gromacs-version: "2024.2"
           - os: macOS-latest
             python-version: "3.12"
-            gromacs-version: "2018.6"
+            # gromacs-version: "2024.2"
 
 
     env:
@@ -80,7 +87,7 @@ jobs:
         condarc: |
            channels:
               - conda-forge
-              - bioconda
+#             - bioconda
            channel_priority: flexible         
         cache-downloads: true
         cache-environment: true