From f6dbf158b438153542457220e0a8f1ae2c489061 Mon Sep 17 00:00:00 2001 From: Michael Howard Date: Tue, 14 Oct 2025 15:22:59 -0500 Subject: [PATCH] Release version 1.2.0 --- .gitattributes | 2 + .github/workflows/unit-test.yaml | 30 +- .gitignore | 2 + .pre-commit-config.yaml | 1 + .readthedocs.yaml | 6 +- CHANGELOG.rst | 12 +- README.md | 2 +- doc/conf.py | 2 +- doc/credits.rst | 4 +- doc/index.rst | 2 +- pixi.lock | 2623 ++++++++++++++++++++++++++++++ pixi.toml | 20 + src/__init__.py | 2 +- 13 files changed, 2680 insertions(+), 28 deletions(-) create mode 100644 .gitattributes create mode 100644 pixi.lock create mode 100644 pixi.toml diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 00000000..887a2c18 --- /dev/null +++ b/.gitattributes @@ -0,0 +1,2 @@ +# SCM syntax highlighting & preventing 3-way merges +pixi.lock merge=binary linguist-language=YAML linguist-generated=true diff --git a/.github/workflows/unit-test.yaml b/.github/workflows/unit-test.yaml index f451f6fd..aafcfeb1 100644 --- a/.github/workflows/unit-test.yaml +++ b/.github/workflows/unit-test.yaml @@ -8,7 +8,7 @@ env: ############################################################################################# # HOOMD-blue version to build. - HOOMD_BLUE_VERSION: v5.3.1 + HOOMD_BLUE_VERSION: v5.4.0 # prevent deadlocked MPI tests from causing the job to cancel MPIEXEC_TIMEOUT: 3000 # allow mpirun to execute as root in the tests @@ -21,7 +21,7 @@ env: OMPI_MCA_btl: "vader,self" concurrency: - group: ${{ github.workflow }}-${{ github.ref }} + group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} cancel-in-progress: true on: @@ -40,7 +40,7 @@ jobs: name: Build and test [${{ matrix.name }}] runs-on: ubuntu-24.04 container: - image: nvidia/cuda:12.5.0-devel-ubuntu22.04 + image: nvidia/cuda:12.9.1-devel-ubuntu22.04 strategy: fail-fast: false matrix: @@ -59,6 +59,10 @@ jobs: enable_mpi: "ON" steps: + - name: Checkout component + uses: actions/checkout@v5 + with: + path: component - name: Restore cached HOOMD-blue build id: cache uses: actions/cache/restore@v4 @@ -77,19 +81,15 @@ jobs: submodules: true ref: ${{ env.HOOMD_BLUE_VERSION }} - name: Create Python Environment - uses: mamba-org/setup-micromamba@v2 + uses: prefix-dev/setup-pixi@v0.9.1 with: - environment-name: test - environment-file: hoomd-blue/.github/workflows/environments/py312-conda-lock.yml - micromamba-root-path: ${{ github.workspace }}/micromamba - + pixi-version: v0.54.1 + cache: false + activate-environment: true + manifest-path: component/pixi.toml - name: Configure conda environment variables run: | echo "PYTHONPATH=$GITHUB_WORKSPACE/install" >> $GITHUB_ENV - echo "CONDA_PREFIX=$MAMBA_ROOT_PREFIX/envs/test" >> $GITHUB_ENV - echo "CMAKE_PREFIX_PATH=$MAMBA_ROOT_PREFIX/envs/test" >> $GITHUB_ENV - echo "$MAMBA_ROOT_PREFIX/envs/test/bin" >> $GITHUB_PATH - - name: Configure HOOMD-blue if: steps.cache.outputs.cache-hit != 'true' run: | @@ -116,17 +116,11 @@ jobs: with: path: install key: hoomd-blue-${{ env.HOOMD_BLUE_VERSION }}-mpi-${{ matrix.enable_mpi }}-gpu-${{ matrix.enable_gpu }} - - - name: Checkout component - uses: actions/checkout@v5 - with: - path: component - name: Configure component run: CMAKE_PREFIX_PATH=${GITHUB_WORKSPACE}/install cmake -S component -B build-component -GNinja -DCMAKE_BUILD_TYPE=Release - name: Build component run: ninja install -j $(($(getconf _NPROCESSORS_ONLN) + 2)) working-directory: build-component - - name: Run pytest (serial) run: python3 -m pytest --pyargs hoomd.${COMPONENT_NAME} -x -v -ra --durations=0 --durations-min=0.1 - name: Run pytest (MPI) diff --git a/.gitignore b/.gitignore index 7a182521..99522054 100644 --- a/.gitignore +++ b/.gitignore @@ -6,4 +6,6 @@ build* doc/build doc/env **-checkpoint.ipynb +.pixi/* +!.pixi/config.toml .vscode diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 0927bb90..7298d1a1 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -13,6 +13,7 @@ repos: exclude_types: [svg] - id: check-json - id: check-yaml + exclude: "\\.clang-format" - id: check-case-conflict - id: mixed-line-ending - repo: https://github.com/glotzerlab/fix-license-header diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 68336035..06ff2067 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -10,9 +10,9 @@ build: python: "mambaforge-23.11" jobs: post_install: - - wget https://github.com/glotzerlab/hoomd-blue/releases/download/v5.3.1/hoomd-5.3.1.tar.gz - - tar -xzvf hoomd-5.3.1.tar.gz - - python doc/mock_install.py hoomd-5.3.1/hoomd src + - wget https://github.com/glotzerlab/hoomd-blue/releases/download/v5.4.0/hoomd-5.4.0.tar.gz + - tar -xzvf hoomd-5.4.0.tar.gz + - python doc/mock_install.py hoomd-5.4.0/hoomd src conda: environment: doc/environment.yaml diff --git a/CHANGELOG.rst b/CHANGELOG.rst index d290ec80..3376b034 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -8,9 +8,19 @@ Release notes v1 --- +v1.2.0 +^^^^^^ +Released 14 October 2025 + +*New features* + +* ``bond.ImageHarmonic`` is an alternative version of the harmonic bond potential + in HOOMD. It computes the distance using the particle images, rather than the + minimum image convention. + v1.1.0 ^^^^^^ -Released 24 January 2024 +Released 24 January 2025 *New features* diff --git a/README.md b/README.md index d3194e16..5d1e425c 100644 --- a/README.md +++ b/README.md @@ -2,7 +2,7 @@ azplugins is a component for [HOOMD-blue][1] which expands its functionality for tackling a variety of problems in soft matter physics. Currently, azplugins is -tested against v5.3.1 of HOOMD-blue. See [CHANGELOG.rst](CHANGELOG.rst) for a +tested against v5.4.0 of HOOMD-blue. See [CHANGELOG.rst](CHANGELOG.rst) for a list of recent development. ## Compiling azplugins diff --git a/doc/conf.py b/doc/conf.py index d402e5f5..e8b18061 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -18,7 +18,7 @@ year = datetime.date.today().year copyright = f"2018-2020, Michael P. Howard. 2021-{year}, Auburn University." author = "Michael P. Howard" -release = "1.1.0" +release = "1.2.0" # -- General configuration --------------------------------------------------- # https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration diff --git a/doc/credits.rst b/doc/credits.rst index e843b0a0..98ac74cd 100644 --- a/doc/credits.rst +++ b/doc/credits.rst @@ -19,7 +19,7 @@ Contributors * Ashley Knoerdel * Kritika * Mayukh Kundu -* C. Levi Petix +* C\. Levi Petix * Wes Reinhart * Jude Ann Vishnu @@ -63,7 +63,7 @@ under a BSD 3-Clause license: .. code-block:: none - Copyright (c) 2009-2024 The Regents of the University of Michigan. All + Copyright (c) 2009-2025 The Regents of the University of Michigan. All rights reserved. Redistribution and use in source and binary forms, with or without diff --git a/doc/index.rst b/doc/index.rst index 8e36f69e..0345cbb0 100644 --- a/doc/index.rst +++ b/doc/index.rst @@ -8,7 +8,7 @@ azplugins azplugins is a component for `HOOMD-blue`_ which expands its functionality for tackling a variety of problems in soft matter physics. Currently, azplugins is -tested against v5.3.1 of HOOMD-blue. +tested against v5.4.0 of HOOMD-blue. 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Howard "] +channels = ["conda-forge"] +name = "azplugins" +platforms = ["linux-64", "linux-aarch64", "osx-arm64"] + +[tasks] + +[dependencies] +cereal = "*" +cmake = "*" +eigen = "*" +gsd = "*" +h5py = "*" +ninja = "*" +numpy = "*" +openmpi = "*" +pybind11 = "*" +pytest = "*" +python = "3.14.*" diff --git a/src/__init__.py b/src/__init__.py index cf931c36..a7ca8a70 100644 --- a/src/__init__.py +++ b/src/__init__.py @@ -6,4 +6,4 @@ from hoomd.azplugins import bond, compute, external, flow, pair -__version__ = "1.1.0" +__version__ = "1.2.0"