diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index ec0873e6..820a9521 100644 --- a/.github/workflows/ci.yaml +++ b/.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 diff --git a/CHANGES b/CHANGES index edef0a47..2264e8d6 100644 --- a/CHANGES +++ b/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) diff --git a/INSTALL.rst b/INSTALL.rst index 093a4740..fd39e996 100644 --- a/INSTALL.rst +++ b/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:: diff --git a/README.rst b/README.rst index 7c4e37c1..e95f999d 100644 --- a/README.rst +++ b/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 diff --git a/doc/sphinx/source/index.txt b/doc/sphinx/source/index.txt index b5a3d884..a1802482 100644 --- a/doc/sphinx/source/index.txt +++ b/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 diff --git a/setup.py b/setup.py index 2eeb6740..bcdccb35 100644 --- a/setup.py +++ b/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", ],