Adds r2SCAN hybrids; r2SCAN-3c and B97-3c (#2842) #3
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| name: Latest Docs | |
| on: | |
| push: | |
| branches: | |
| - master | |
| - gha-docs | |
| - '1.*.x' | |
| concurrency: | |
| group: latest-docs-group | |
| cancel-in-progress: true | |
| permissions: | |
| contents: read | |
| jobs: | |
| docs: | |
| strategy: | |
| matrix: | |
| cfg: | |
| - runs-on: ubuntu-latest | |
| python-version: "3.10" | |
| name: Latest Docs | |
| runs-on: ${{ matrix.cfg.runs-on }} | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| # fetch-depth: 0 gets git history so Psi4 version computable | |
| - name: Checkout | |
| if: ${{ github.repository == 'psi4/psi4' }} | |
| uses: actions/checkout@v2 | |
| with: | |
| fetch-depth: 0 | |
| path: code | |
| - name: Checkout website repo | |
| if: ${{ github.repository == 'psi4/psi4' }} | |
| uses: actions/checkout@v2 | |
| with: | |
| repository: psi4/psi4docs | |
| path: docs | |
| ref: master | |
| persist-credentials: true | |
| token: ${{ secrets.psi4docs_from_psi4 }} | |
| - name: Write Conda environment files | |
| run: | | |
| echo "::group::Prepare OS Python" | |
| which python | |
| python --version | |
| pip install PyYAML | |
| echo "::endgroup::" | |
| # | |
| code/conda/psi4-path-advisor.py \ | |
| env \ | |
| --name p4docs \ | |
| --python ${{ matrix.cfg.python-version }} \ | |
| --disable addons \ | |
| --offline-conda | |
| # | |
| echo "::group::View Env Spec File for Conda" | |
| printf "\n<<< env_p4docs.yaml >>>\n" | |
| pygmentize -g -O style=friendly,linenos=1 env_p4docs.yaml | |
| echo "::endgroup::" | |
| - name: Create Conda Environment | |
| if: ${{ github.repository == 'psi4/psi4' }} | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| miniforge-variant: Mambaforge | |
| use-mamba: true | |
| activate-environment: p4docs | |
| add-pip-as-python-dependency: true | |
| auto-activate-base: false | |
| channels: conda-forge | |
| environment-file: env_p4docs.yaml | |
| show-channel-urls: true | |
| - name: Environment Information | |
| if: ${{ github.repository == 'psi4/psi4' }} | |
| run: | | |
| conda info | |
| conda list | |
| which conda python cmake $CXX | |
| # docs are finally Ninja ready | |
| - name: Configure with CMake (Conda Gnu + MKL) | |
| if: ${{ github.repository == 'psi4/psi4' }} | |
| working-directory: ./code | |
| run: | | |
| conda/psi4-path-advisor.py \ | |
| cache \ | |
| --objdir objdir \ | |
| --insist | |
| echo "::group::View Cache File for CMake" | |
| printf "\n<<< cache_p4docs@objdir.cmake >>>\n" | |
| pygmentize -g -O style=colorful,linenos=1 cache_p4docs@objdir.cmake | |
| echo "::endgroup::" | |
| # | |
| cmake \ | |
| -S. \ | |
| -B objdir \ | |
| -G Ninja \ | |
| -C ${{ github.workspace }}/code/cache_p4docs@objdir.cmake \ | |
| -D CMAKE_BUILD_TYPE=Debug \ | |
| -D CMAKE_CXX_FLAGS="-O0" \ | |
| -D SPHINXMAN_STRICT=ON | |
| - name: Compile Psi4 | |
| if: ${{ github.repository == 'psi4/psi4' }} | |
| working-directory: ./code | |
| run: cmake --build objdir | |
| - name: Compile & Pack Docs | |
| if: ${{ github.repository == 'psi4/psi4' }} | |
| working-directory: ./code | |
| run: | | |
| cmake --build objdir --target sphinxman | |
| cd objdir/doc/sphinxman | |
| tar -zcf sphinxman.tar.gz html/ | |
| - name: Archive Docs Tarball | |
| if: ${{ github.repository == 'psi4/psi4' }} | |
| uses: actions/upload-artifact@v2 | |
| with: | |
| name: sphinxman-html | |
| path: | | |
| code/objdir/doc/sphinxman/sphinxman.tar.gz | |
| retention-days: 1 | |
| - name: Compile & Pack Doxygen | |
| if: ${{ github.repository == 'psi4/psi4' }} | |
| working-directory: ./code | |
| run: | | |
| cmake --build objdir --target doxyman | |
| cd objdir/doc/doxygen | |
| tar -zcf doxyman.tar.gz html/ | |
| - name: Compare Docs (generated vs psi4/psi4docs) | |
| if: github.event_name == 'push' && github.repository == 'psi4/psi4' | |
| working-directory: ./docs/sphinxman | |
| id: compare-psi4docs | |
| run: | | |
| cp -pR ../../code/objdir/doc/sphinxman/html . | |
| rm -rf ${{ github.ref_name }} | |
| mv html ${{ github.ref_name }} | |
| echo "::group::Selective Git Diff" | |
| git diff --color-words -I"Last updated on" -I"psi4/tree" -I"documentation_options" | |
| echo "::endgroup::" | |
| git config --local user.email "action@github.com" | |
| git config --local user.name "GitHub Action" | |
| git add -A | |
| git commit -m "auto-generated from Psi4 ${{ github.ref_name }}" | |
| - name: Push Changes to psi4/psi4docs | |
| if: github.repository == 'psi4/psi4' | |
| uses: ad-m/github-push-action@master | |
| with: | |
| directory: ./docs | |
| repository: psi4/psi4docs | |
| github_token: ${{ secrets.psi4docs_from_psi4 }} | |
| force: true | |