test with GROMACS 2024.3

.github/workflows/ci.yaml

@@ -32,17 +32,17 @@ jobs:
 
         os: [ubuntu-latest]
         python-version: ["3.12"]
-        gromacs-version: ["4.6.5", "2018.6", "2020.6", "2021.1", "2022.4", "2023.1"]
+        gromacs-version: ["4.6.5", "2018.6", "2020.6", "2021.1", "2022.4", "2023.1", "2024.3"]
         include:
           - os: ubuntu-latest
             python-version: "3.10"
-            gromacs-version: "2023.1"
+            gromacs-version: "2024.3"
           - os: ubuntu-latest
             python-version: "3.11"
-            gromacs-version: "2023.1"	    
+            gromacs-version: "2024.3"	    
           - os: macos-latest
             python-version: "3.12"
-            gromacs-version: "2023.1"
+            gromacs-version: "2024.3"
 
     env:
       MPLBACKEND: agg

CHANGES

@@ -17,7 +17,7 @@ Changes
 * added testing/support for Python 3.10 (#202) to 3.12 (#283)
 * dropped testing/support for Python 3.9 (#286), 3.8 (#281), 3.7 (#248),
   3.6 (PR #220, #202)
-* support Gromacs 2022.4 and 2023.1 (#256)
+* support Gromacs 2022.4 and 2023.1 (#256) and 2024.3 (PR #290)
 * use pymbar >= 4 and alchemlyb >= 2 (#246)
 * for ensemble.EnsembleAnalysis._single_frame() 
   changed 'pass' to 'raise NotImplementedError' (#216)

README.rst

@@ -49,7 +49,7 @@ See `INSTALL`_ for detailed instructions. MDPOW currently supports and
 is tested with Python 3.10 to 3.12.
 
 You will also need `Gromacs`_ (currently tested with versions 4.6.5,
-2018, 2020, 2021, 2022, 2023 but 2016 and 2019 should also work).
+2018, 2020, 2021, 2022, 2023, 2024 but 2016 and 2019 should also work).
 
 
 Development version

doc/sphinx/source/index.txt

@@ -46,7 +46,8 @@ software package [#GromacsWrapperFramework]_. MDPOW is tested with
 * Gromacs 2020.6
 * Gromacs 2021.1
 * Gromacs 2022.4 
-* Gromacs 2023.1 
+* Gromacs 2023.1
+* Gromacs 2024.3
 
 but versions 5.x, 2016.x, and 2019.x should also work.
 It should be possible to use any of these Gromacs versions without