change Python support to 3.10 - 3.12

- close #283 #286
- added: Python 3.11, 3.12
- removed: Python 3.9

.github/workflows/ci.yaml

@@ -26,19 +26,22 @@ 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"]
+        python-version: ["3.12"]
         gromacs-version: ["4.6.5", "2018.6", "2020.6", "2021.1", "2022.4", "2023.1"]
         include:
           - os: ubuntu-latest
-            python-version: "3.9"
+            python-version: "3.10"
             gromacs-version: "2023.1"
+          - os: ubuntu-latest
+            python-version: "3.11"
+            gromacs-version: "2023.1"	    
           - os: macos-latest
-            python-version: "3.10"
+            python-version: "3.12"
             gromacs-version: "2023.1"
 
     env:

CHANGES

@@ -14,8 +14,9 @@ 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)
+* 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)
 * use pymbar >= 4 and alchemlyb >= 2 (#246)
 * for ensemble.EnsembleAnalysis._single_frame() 

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

@@ -46,7 +46,7 @@ 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).

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",
     ],