Added 1e and 2e transition density matrices for GammCor #402
Workflow file for this run
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| name: TREXIO CI | |
| on: | |
| push: | |
| branches: | |
| - master | |
| tags: | |
| # After vMajor.Minor.Patch _anything_ is allowed (without "/") ! | |
| - v[0-9]+.[0-9]+.[0-9]+* | |
| pull_request: | |
| branches: [ master ] | |
| jobs: | |
| get_commit_message: | |
| name: Get commit message | |
| runs-on: ubuntu-20.04 | |
| outputs: | |
| message: ${{ steps.commit_message.outputs.message }} | |
| steps: | |
| - name: Checkout the repo | |
| uses: actions/checkout@e2f20e631ae6d7dd3b768f56a5d2af784dd54791 | |
| # Gets the correct commit message for pull request | |
| with: | |
| ref: ${{ github.event.pull_request.head.sha }} | |
| - name: Get commit message | |
| id: commit_message | |
| run: | | |
| set -xe | |
| COMMIT_MSG=$(git log --no-merges -1 --oneline) | |
| echo "::set-output name=message::$COMMIT_MSG" | |
| trexio_ubuntu: | |
| name: x86 Ubuntu 20.04 | |
| runs-on: ubuntu-20.04 | |
| needs: get_commit_message | |
| steps: | |
| - uses: actions/checkout@e2f20e631ae6d7dd3b768f56a5d2af784dd54791 | |
| - name: check versions | |
| run: | | |
| grep AC_INIT configure.ac | tr -d '[]' | awk -F, '{ print $2 }' > configure_v | |
| grep -w VERSION CMakeLists.txt | grep -v 'cmake_minimum_required' | awk '{ print $2 }' > cmake_v | |
| grep version python/pytrexio/_version.py | tr -d '"' | awk '{ print $3 }' > python_v | |
| grep version rust/trexio/Cargo.toml | grep -v features | tr -d '"' | awk '{ print $3 }' > rust_v | |
| grep version ocaml/trexio/dune-project | tr -d '()' | awk '{ print $2 }' > ocaml_v | |
| diff configure_v cmake_v | |
| diff configure_v python_v | |
| diff configure_v rust_v | |
| diff configure_v ocaml_v | |
| - name: install dependencies | |
| run: | | |
| sudo add-apt-repository ppa:kelleyk/emacs | |
| sudo apt-get install libhdf5-dev emacs26 | |
| - name: configure with autotools | |
| run: | | |
| ./autogen.sh | |
| ./configure --enable-silent-rules | |
| - name: compile TREXIO | |
| run: make -j2 | |
| - name: check TREXIO | |
| run: make -j2 check | |
| - name: Archive test log file | |
| if: failure() | |
| uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2 | |
| with: | |
| name: test-report-ubuntu | |
| path: test-suite.log | |
| - name: create virtual environment | |
| run: | | |
| python3 -m venv --clear pytrexio-venv | |
| source pytrexio-venv/bin/activate | |
| - name: install Python API | |
| run: make python-install | |
| - name: check Python API | |
| run: make python-test | |
| - name: build and move Python API distribution | |
| run: | | |
| make python-sdist | |
| cp python/dist/trexio-*.tar.gz . | |
| - name: publish Python API distribution as an artifact | |
| if: >- | |
| contains(needs.get_commit_message.outputs.message, '[wheel build]') || | |
| github.event_name == 'release' | |
| uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2 | |
| with: | |
| name: pytrexio-source | |
| path: ./trexio-*.tar.gz | |
| - name: maintainer clean | |
| run: make maintainer-clean | |
| - name: reconfigure with clang and AddressSanitizer | |
| run: | | |
| ./autogen.sh | |
| ./configure CC=clang-11 CFLAGS="-O2 -fsanitize=address -fno-omit-frame-pointer" LDFLAGS="-fsanitize=address" --enable-silent-rules | |
| - name: recompile TREXIO | |
| run: make -j2 | |
| - name: recheck TREXIO for memory leaks | |
| run: make -j2 check | |
| - name: Archive test log file | |
| if: failure() | |
| uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2 | |
| with: | |
| name: test-report-ubuntu-2 | |
| path: test-suite.log | |
| - name: maintainer clean | |
| run: make maintainer-clean | |
| trexio_macos: | |
| name: x86 MacOS 12 | |
| runs-on: macos-12 | |
| steps: | |
| - uses: actions/checkout@e2f20e631ae6d7dd3b768f56a5d2af784dd54791 | |
| - name: install dependencies | |
| run: | | |
| brew install emacs | |
| brew install hdf5 | |
| brew install automake | |
| brew --prefix hdf5 | |
| - name: configure with autotools | |
| run: | | |
| ./autogen.sh | |
| ./configure FC=gfortran-12 --enable-silent-rules | |
| - name: compile TREXIO | |
| run: make -j3 | |
| - name: check TREXIO | |
| run: make -j3 check | |
| - name: compile Python API | |
| run: | | |
| export H5_CFLAGS="-I$(brew --prefix hdf5)/include" | |
| export H5_LDFLAGS="-L$(brew --prefix hdf5)/lib" | |
| make python-install | |
| - name: test Python API | |
| run: make python-test | |
| - name: Archive test log file | |
| if: failure() | |
| uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2 | |
| with: | |
| name: test-report-macos | |
| path: test-suite.log | |
| - name: clean | |
| run: make clean |