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Charlles Abreu
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Adds workflow for building conda packages (#6)
* Changed conda package name * Changed workflow name * Added conda-build actions workflow * Fixed bug * Changed docs workflow * Added osx-64 platform to conda workflow * Further workflow changes * Fixed Linux workflow * Bug fix * Simplified build workflows * Updated Docs workflow * Bug fix * Fixed file and conda envs names * Updated README.md * Fixed link
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‎.github/workflows/Conda.yml

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name: Conda
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on:
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push:
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tags:
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- v*
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pull_request:
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branches:
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- "main"
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jobs:
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test:
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name: Build and deploy ${{ matrix.platform }} packages
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runs-on: ${{ matrix.os }}
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strategy:
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matrix:
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include:
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- platform: linux-64
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os: ubuntu-latest
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- platform: osx-64
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os: macos-latest
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steps:
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- uses: actions/checkout@v3
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- name: Additional info about the build
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shell: bash
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run: |
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uname -a
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df -h
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ulimit -a
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- uses: mamba-org/provision-with-micromamba@main
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with:
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environment-file: devtools/conda-envs/conda-build.yml
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environment-name: build
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channels: conda-forge
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extra-specs: |
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python=3.11
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- name: Conda Build and Upload
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shell: bash -l {0}
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working-directory: ./devtools/conda-recipes/anaconda
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run: |
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export PLUGIN_VERSION=${{ github.ref_name }}
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export PLUGIN_VERSION=v0.0.0
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echo "::group::Building conda package for version $PLUGIN_VERSION"
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outdir=$(mktemp -d)
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conda mambabuild . --no-anaconda-upload --variants "{platform: ${{ matrix.platform }}}" --output-folder $outdir
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echo "::endgroup::"
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echo "::group::Uploading packages to mdtools conda channel"
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export ANACONDA_API_TOKEN=${{ secrets.ANACONDA_TOKEN }}
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PACKAGES=$(find $outdir -name openmm-cpp-forces-*.tar.bz2)
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anaconda upload --user mdtools --force --label main $PACKAGES
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echo "::endgroup::"

‎.github/workflows/Doc.yml renamed to ‎.github/workflows/Docs.yml

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name: Doc
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name: Docs
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on:
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push:
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jobs:
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unix:
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runs-on: macos-11
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name: Doc (Python ${{ matrix.python-version }})
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runs-on: ${{ matrix.os }}
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name: Build and Deploy to GitHub Pages
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strategy:
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fail-fast: false
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matrix:
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include:
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- python-version: "3.10"
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- os: ubuntu-20.04
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python-version: "3.11"
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openmm-version: "8.1"
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gcc-version: "13"
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steps:
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- name: "Check out"
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uses: actions/checkout@v3
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with:
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token: ${{ secrets.REPO_TOKEN }}
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- name: "Install SDK on MacOS"
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run: source devtools/scripts/install_macos_sdk.sh
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- name: "Update the conda enviroment file"
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uses: cschleiden/replace-tokens@v1
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with:
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tokenPrefix: '@'
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tokenSuffix: '@'
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files: devtools/conda-envs/build-macos-11.yml
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- name: "Additional info about the build"
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shell: bash
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run: |
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uname -a
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df -h
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ulimit -a
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- uses: conda-incubator/setup-miniconda@v2
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name: "Install dependencies with conda"
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- name: "Install Micromamba"
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uses: mamba-org/setup-micromamba@v1
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with:
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activate-environment: build
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environment-file: devtools/conda-envs/build-doc.yml
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python-version: ${{ matrix.python-version }}
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environment-file: devtools/conda-envs/build-docs.yml
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environment-name: docs
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create-args: >-
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python=${{ matrix.python-version }}
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gxx_linux-64=${{ matrix.gcc-version }}
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openmm=${{ matrix.openmm-version }}
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- name: "List conda packages"
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shell: bash -l {0}
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run: conda list
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run: micromamba list
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- name: "Configure"
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shell: bash -l {0}
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cd build
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cmake -DCMAKE_BUILD_TYPE=Release ..
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- name: "Build"
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- name: "Build package"
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shell: bash -l {0}
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run: |
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cd build
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make -j2 install
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make -j2 PythonInstall
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make -j2 PythonWrapper
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pip install --no-deps -e python/
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- name: Build Documentation
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- name: "Build docs"
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shell: bash -l {0}
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run: |
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sphinx-build ./docs ./html
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- name: Deploy documentation
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- name: "Deploy docs to GitHub Pages"
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shell: bash -l {0}
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run: |
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git reset --hard HEAD
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git add -f docs/.nojekyll
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git commit -m "Docs from $GITHUB_REF $GITHUB_SHA" || echo "Branch is up to date"
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if [ "$GITHUB_EVENT_NAME" == "pull_request" ]; then
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echo "Deployment is deactivated on pull requests"
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echo "Deployment is deactivated in pull requests"
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else
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git push -f origin gh-pages
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fi

‎.github/workflows/Linux.yml

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jobs:
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unix:
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runs-on: ubuntu-20.04
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name: Linux (Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm-version }}, GCC ${{ matrix.gcc-version }})
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runs-on: ${{ matrix.os }}
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name: Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm-version }}, GCC ${{ matrix.gcc-version }}
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strategy:
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fail-fast: false
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matrix:
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include:
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# Oldest supported versions
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- python-version: "3.9"
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- os: ubuntu-20.04
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python-version: "3.9"
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openmm-version: "8.1"
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gcc-version: "9.4"
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gcc-version: "9"
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# Latest supported versions
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- python-version: "3.11"
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- os: ubuntu-20.04
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python-version: "3.11"
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openmm-version: "8.1"
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gcc-version: "13.2"
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gcc-version: "13"
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steps:
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- name: "Check out"
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uses: actions/checkout@v3
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- name: "Update the conda enviroment file"
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uses: cschleiden/replace-tokens@v1
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with:
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tokenPrefix: '@'
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tokenSuffix: '@'
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files: devtools/conda-envs/build-ubuntu-20.04.yml
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env:
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GCC_VERSION: ${{ matrix.gcc-version }}
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OPENMM_VERSION: ${{ matrix.openmm-version }}
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- name: "Additional info about the build"
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shell: bash
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run: |
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uname -a
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df -h
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ulimit -a
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- uses: conda-incubator/setup-miniconda@v2
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name: "Install dependencies with conda"
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- name: "Install Micromamba"
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uses: mamba-org/setup-micromamba@v1
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with:
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activate-environment: build
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environment-file: devtools/conda-envs/build-ubuntu-20.04.yml
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python-version: ${{ matrix.python-version }}
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environment-file: devtools/conda-envs/build-${{ matrix.os }}.yml
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environment-name: build
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create-args: >-
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python=${{ matrix.python-version }}
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gxx_linux-64=${{ matrix.gcc-version }}
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openmm=${{ matrix.openmm-version }}
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- name: "List conda packages"
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shell: bash -l {0}
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run: conda list
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run: micromamba list
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- name: "Configure"
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shell: bash -l {0}
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make -j2 PythonWrapper
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pip install --no-deps -e python/
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- name: "List plugins"
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shell: bash -l {0}
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run: |
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python -c "import openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')"
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- name: "Run C++ test"
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shell: bash -l {0}
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run: |

‎.github/workflows/MacOS.yml

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# Weely tests run on Sundays at 4 AM UTC (12 AM EST):
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- cron: "0 4 * * 0"
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jobs:
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unix:
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runs-on: ${{ matrix.os }}
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name: ${{ matrix.name }}
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name: Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm-version }}
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strategy:
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fail-fast: false
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matrix:
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include:
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- name: MacOS (Python 3.9)
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os: macos-11
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gcc-version: ""
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# Oldest supported versions
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- os: macos-11
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python-version: "3.9"
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openmm-version: "8.1"
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# Latest supported versions
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- os: macos-11
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python-version: "3.11"
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openmm-version: "8.1"
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steps:
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- name: "Check out"
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uses: actions/checkout@v3
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- name: "Install SDK on MacOS"
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run: source devtools/scripts/install_macos_sdk.sh
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- name: "Update the conda enviroment file"
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uses: cschleiden/replace-tokens@v1
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with:
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tokenPrefix: '@'
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tokenSuffix: '@'
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files: devtools/conda-envs/build-${{ matrix.os }}.yml
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env:
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GCC_VERSION: ${{ matrix.gcc-version }}
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- name: "Additional info about the build"
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shell: bash
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run: |
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uname -a
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df -h
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ulimit -a
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- uses: conda-incubator/setup-miniconda@v2
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name: "Install dependencies with conda"
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- name: "Install Micromamba"
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uses: mamba-org/setup-micromamba@v1
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with:
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activate-environment: build
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environment-file: devtools/conda-envs/build-${{ matrix.os }}.yml
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python-version: ${{ matrix.python-version }}
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environment-name: build
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create-args: >-
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python=${{ matrix.python-version }}
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openmm=${{ matrix.openmm-version }}
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- name: "List conda packages"
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shell: bash -l {0}
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run: conda list
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run: micromamba list
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- name: "Configure"
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shell: bash -l {0}
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make -j2 PythonWrapper
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pip install --no-deps -e python/
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- name: "List plugins"
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shell: bash -l {0}
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run: |
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python -c "import openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')"
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- name: "Run C++ test"
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shell: bash -l {0}
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run: |

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