diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index a3bb9859..820a9521 100644 --- a/.github/workflows/ci.yaml +++ b/.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 diff --git a/CHANGES b/CHANGES index d0728f61..2264e8d6 100644 --- a/CHANGES +++ b/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) diff --git a/README.rst b/README.rst index 0a91232f..e95f999d 100644 --- a/README.rst +++ b/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 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