Merge pull request #290 from Becksteinlab/bump-python-312

- change Python support to 3.10 - 3.12
- add tests for GROMACS 2024.3

.github/workflows/ci.yaml

@@ -26,20 +26,23 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        # only test all GROMACS version on the oldest and latest
-        # Python to keep the testing matrix manageable and only use 2
-        # macos runners (latest GROMACS, oldest and latest Python)
+        # only test all GROMACS version on the latest
+        # Python to keep the testing matrix manageable and only use 1
+        # macos runners (latest GROMACS, latest Python)
 
         os: [ubuntu-latest]
-        python-version: ["3.10"]
-        gromacs-version: ["4.6.5", "2018.6", "2020.6", "2021.1", "2022.4", "2023.1"]
+        python-version: ["3.12"]
+        gromacs-version: ["4.6.5", "2018.6", "2020.6", "2021.1", "2022.4", "2023.1", "2024.3"]
         include:
           - os: ubuntu-latest
-            python-version: "3.9"
-            gromacs-version: "2023.1"
-          - os: macos-latest
             python-version: "3.10"
-            gromacs-version: "2023.1"
+            gromacs-version: "2024.3"
+          - os: ubuntu-latest
+            python-version: "3.11"
+            gromacs-version: "2024.3"	    
+          - os: macos-latest
+            python-version: "3.12"
+            gromacs-version: "2024.3"
 
     env:
       MPLBACKEND: agg

CHANGES

@@ -14,9 +14,10 @@ Changes
   now always uses Cartwright's approach to compute the last interval instead of
   the old `even="last"` behavior. This change **may lead to small numerical 
   differences in output** (#281)
-* added support for Python 3.10 (#202)
-* dropped testing/support for Python 3.8 (#281), 3.7 (#248). 3.6 (PR #220, #202)
-* support Gromacs 2022.4 and 2023.1 (#256)
+* 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) and 2024.3 (PR #290)
 * use pymbar >= 4 and alchemlyb >= 2 (#246)
 * for ensemble.EnsembleAnalysis._single_frame() 
   changed 'pass' to 'raise NotImplementedError' (#216)

INSTALL.rst

@@ -28,7 +28,7 @@ GROMACS_.
 Conda environment with pre-requisites
 -------------------------------------
 
-Make a conda environment with the latest packages for Python 3.8 or
+Make a conda environment with the latest packages for Python 3.10 or
 higher with the name *mdpow*; this installs the larger dependencies that are
 pre-requisites for MDPOW::
 

README.rst

@@ -46,10 +46,10 @@ Installation
 ------------
 
 See `INSTALL`_ for detailed instructions. MDPOW currently supports and
-is tested with Python 3.8 to 3.10.
+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

setup.py

@@ -27,8 +27,9 @@
         "Operating System :: MacOS :: MacOS X",
         "Programming Language :: Python",
         "Programming Language :: Python :: 3",
-        "Programming Language :: Python :: 3.9",
         "Programming Language :: Python :: 3.10",
+        "Programming Language :: Python :: 3.11",
+        "Programming Language :: Python :: 3.12",
         "Topic :: Scientific/Engineering :: Chemistry",
         "Topic :: Scientific/Engineering :: Physics",
     ],