diff --git a/.github/workflows/gh-ci-cron.yaml b/.github/workflows/gh-ci-cron.yaml index 1f740a8d..72e8971e 100644 --- a/.github/workflows/gh-ci-cron.yaml +++ b/.github/workflows/gh-ci-cron.yaml @@ -24,20 +24,36 @@ jobs: outputs: matrix: ${{ steps.get-mdakits.outputs.matrix }} steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - id: get-python - uses: actions/setup-python@v3 + uses: actions/setup-python@v4 with: - python-version: 3.9 + python-version: "3.12" - id: get-mdakits run: | mdakit=$(python utils/get_dir_matrix.py) echo "matrix=${mdakit}" >> $GITHUB_OUTPUT + env_config: + runs-on: ubuntu-latest + outputs: + python-stable: ${{ steps.get-compatible-python.outputs.stable-python }} + python-min: ${{ steps.get-compatible-python.outputs.oldest-pythons }} + + steps: + - uses: actions/setup-python@v4 + with: + python-version: "3.12" + + - id: get-compatible-python + uses: MDAnalysis/mdanalysis-compatible-python@main + with: + release: "develop" + mdakit-ci: - needs: gen_matrix + needs: [gen_matrix, env_config] runs-on: ubuntu-22.04 strategy: fail-fast: false @@ -45,13 +61,7 @@ jobs: mdakit: ${{fromJSON(needs.gen_matrix.outputs.matrix)}} jobstep: ['latest', 'develop'] steps: - - uses: actions/checkout@v3 - - - id: prev-python-ver - name: prev-python-ver - uses: MDAnalysis/get-latest-python-version@main - with: - last-n-minor-release: 1 + - uses: actions/checkout@v4 - id: get-base-python-deps name: get-base-python-deps @@ -60,10 +70,11 @@ jobs: - id: check-set-python-bounds name: check-set-python-bounds - continue-on-error: true + continue-on-error: false run: | - basepy=${{steps.prev-python-ver.outputs.python-version}} - pyver=$(python utils/check_python_ver.py --mdakit "${{matrix.mdakit}}" --maxpyver ${basepy}) + maxpy=${{needs.env_config.outputs.python-stable}} + minpy=${{needs.env_config.outputs.python-min}} + pyver=$(python utils/check_python_ver.py --mdakit "${{matrix.mdakit}}" --maxpyver ${maxpy} --minpyver ${minpy}) echo "PYVER=${pyver}" >> $GITHUB_ENV - id: install-conda-env @@ -159,9 +170,9 @@ jobs: packages: none issues: write steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - - uses: actions/download-artifact@v3 + - uses: actions/download-artifact@v4 with: path: json-statuses/ @@ -191,7 +202,7 @@ jobs: needs: process_results runs-on: ubuntu-22.04 steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - name: setup_micromamba uses: mamba-org/setup-micromamba@v1 with: diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml index 98343310..46631094 100644 --- a/.github/workflows/gh-ci.yaml +++ b/.github/workflows/gh-ci.yaml @@ -20,10 +20,10 @@ jobs: outputs: matrix: ${{ steps.get-changed-mdakits.outputs.matrix }} steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - id: get-python - uses: actions/setup-python@v3 + uses: actions/setup-python@v4 with: python-version: 3.9 @@ -40,8 +40,23 @@ jobs: echo ${mdakit} echo "matrix=${mdakit}" >> $GITHUB_OUTPUT + env_config: + runs-on: ubuntu-latest + outputs: + python-stable: ${{ steps.get-compatible-python.outputs.stable-python }} + python-min: ${{ steps.get-compatible-python.outputs.oldest-pythons }} + steps: + - uses: actions/setup-python@v4 + with: + python-version: "3.12" + + - id: get-compatible-python + uses: MDAnalysis/mdanalysis-compatible-python@main + with: + release: "develop" + mdakit-ci: - needs: gen_matrix + needs: [gen_matrix, env_config] runs-on: ubuntu-22.04 strategy: fail-fast: false @@ -49,13 +64,7 @@ jobs: mdakit: ${{fromJSON(needs.gen_matrix.outputs.matrix)}} jobstep: ['latest', 'develop'] steps: - - uses: actions/checkout@v3 - - - id: prev-python-ver - name: prev-python-ver - uses: MDAnalysis/get-latest-python-version@main - with: - last-n-minor-release: 1 + - uses: actions/checkout@v4 - id: get-base-python-deps name: get-base-python-deps @@ -66,8 +75,9 @@ jobs: name: check-set-python-bounds continue-on-error: false run: | - basepy=${{steps.prev-python-ver.outputs.python-version}} - pyver=$(python utils/check_python_ver.py --mdakit "${{matrix.mdakit}}" --maxpyver ${basepy}) + maxpy=${{needs.env_config.outputs.python-stable}} + minpy=${{needs.env_config.outputs.python-min}} + pyver=$(python utils/check_python_ver.py --mdakit "${{matrix.mdakit}}" --maxpyver ${maxpy} --minpyver ${minpy}) echo "PYVER=${pyver}" >> $GITHUB_ENV - id: install-conda-env diff --git a/mdakits/hole2-mdakit/metadata.yaml b/mdakits/mdahole2/metadata.yaml similarity index 62% rename from mdakits/hole2-mdakit/metadata.yaml rename to mdakits/mdahole2/metadata.yaml index 3e0f77dd..e7b09d02 100644 --- a/mdakits/hole2-mdakit/metadata.yaml +++ b/mdakits/mdahole2/metadata.yaml @@ -1,7 +1,7 @@ ## Required entries -project_name: hole2-mdakit +project_name: mdahole2 authors: - - https://github.com/MDAnalysis/hole2-mdakit/blob/main/AUTHORS.md + - https://github.com/MDAnalysis/mdahole2/blob/main/AUTHORS.md maintainers: - lilyminium description: @@ -12,18 +12,18 @@ keywords: - transporters - HOLE license: GPL-3.0 -project_home: https://github.com/MDAnalysis/hole2-mdakit -documentation_home: https://www.mdanalysis.org/hole2-mdakit/ +project_home: https://github.com/MDAnalysis/mdahole2 +documentation_home: https://www.mdanalysis.org/mdahole2/ documentation_type: API ## Optional entries install: - mamba install hole2 -c conda-forge - - pip install git+https://github.com/MDAnalysis/hole2-mdakit@main + - pip install git+https://github.com/MDAnalysis/mdahole2@main src_install: - - git clone https://github.com/MDAnalysis/hole2-mdakit.git + - git clone https://github.com/MDAnalysis/mdahole2.git - mamba install hole2 -c conda-forge - - cd hole2-mdakit && pip install . && cd .. + - cd mdahole2 && pip install . && cd .. python_requires: ">=3.9" mdanalysis_requires: ">=2.0.0" test_dependencies: diff --git a/mdakits/hole2-mdakit/status.yaml b/mdakits/mdahole2/status.yaml similarity index 100% rename from mdakits/hole2-mdakit/status.yaml rename to mdakits/mdahole2/status.yaml