add GROMACS 2024.2 to tests

- Replace GROMACS in macOS runners: 2018.6 (bioconda) --> 2024.2 (conda-forge)
- run ubuntu tests with 2024.2
- update tests
- update docs

.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:

tests/test_tools.py

@@ -60,7 +60,18 @@ def test_failure_ignore():
 
 class TestRelease(object):
     # add tested releases here
-    major_releases = ("4", "5", "2016", "2018", "2019", "2020", "2021", "2022", "2023")
+    major_releases = (
+        "4",
+        "5",
+        "2016",
+        "2018",
+        "2019",
+        "2020",
+        "2021",
+        "2022",
+        "2023",
+        "2024",
+    )
 
     def test_release(self):
         assert gromacs.release().startswith(self.major_releases)