diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 55fcd022..dc8a68e9 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -16,6 +16,10 @@ concurrency: group: "${{ github.ref }}-${{ github.head_ref }}" cancel-in-progress: true +defaults: + run: + shell: bash -l {0} + jobs: test: runs-on: ${{ matrix.os }} @@ -27,28 +31,31 @@ jobs: # macos runners (latest GROMACS, oldest and latest Python) os: [ubuntu-latest] - python-version: ["3.9"] + python-version: ["3.10"] gromacs-version: ["4.6.5", "2018.6", "2020.6", "2021.1"] include: - - os: ubuntu-latest - python-version: "3.6" - gromacs-version: "2021.1" - os: ubuntu-latest python-version: "3.7" gromacs-version: "2021.1" - os: ubuntu-latest python-version: "3.8" gromacs-version: "2021.1" + - os: ubuntu-latest + python-version: "3.9" + gromacs-version: "2021.1" - os: macos-latest python-version: "3.9" gromacs-version: "2021.1" + - os: macos-latest + python-version: "3.10" + gromacs-version: "2021.1" env: MPLBACKEND: agg steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - uses: conda-incubator/setup-miniconda@v2 with: @@ -60,7 +67,6 @@ jobs: show-channel-urls: true - name: Conda info - shell: bash -l {0} run: | conda info conda list @@ -68,37 +74,34 @@ jobs: conda config --show - name: Python version - shell: bash -l {0} run: | python -c "import sys; print(sys.version)" - - name: Install non-versioned package dependencies - shell: bash -l {0} + - name: Install package dependencies run: | - mamba install six numpy scipy matplotlib-base pandas scikit-learn pyyaml mdanalysis numexpr numkit gromacswrapper + mamba install six numpy scipy matplotlib-base pandas scikit-learn pyyaml "mdanalysis>=2" numkit gromacswrapper "alchemlyb<2" + - name: Install pytest+plugins and pybol - shell: bash -l {0} run: | mamba install pytest pytest-pep8 pytest-cov codecov python -m pip install pybol - name: Install GROMACS (${{ matrix.gromacs-version }}) - shell: bash -l {0} run: | mamba install 'gromacs==${{ matrix.gromacs-version }}' pocl - - name: Install package (and alchemlyb with dependencies) - shell: bash -l {0} + - name: Install package (with no dependencies) run: | - python -m pip install . + python -m pip install . --no-deps - name: Run tests - shell: bash -l {0} run: | pytest -v --durations=20 --cov=mdpow --cov-report=xml --color=yes ./mdpow/tests - name: Codecov - uses: codecov/codecov-action@v1 + uses: codecov/codecov-action@v3 with: + token: ${{ secrets.CODECOV_TOKEN }} + name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} file: ./coverage.xml fail_ci_if_error: true diff --git a/CHANGES b/CHANGES index 4be47269..16e9555a 100644 --- a/CHANGES +++ b/CHANGES @@ -2,11 +2,18 @@ CHANGES for MDPOW ================= -Add summary of changes for each release. Use ISO dates. Reference +Add summary of changes for each release. Use ISO 8061 dates. Reference GitHub issues numbers and PR numbers. + + 2022-??-?? 0.8.1 -cadeduckworth +cadeduckworth, orbeckst + +Changes + +* added support for Python 3.10 +* dropped testing on Python 3.6 Fixes diff --git a/setup.py b/setup.py index a9b22553..9ade6c7d 100644 --- a/setup.py +++ b/setup.py @@ -29,6 +29,7 @@ "Programming Language :: Python :: 3.7", "Programming Language :: Python :: 3.8", "Programming Language :: Python :: 3.9", + "Programming Language :: Python :: 3.10", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Scientific/Engineering :: Physics", ], @@ -54,8 +55,8 @@ 'GromacsWrapper>=0.5.1', 'numkit', 'six', - 'mdanalysis', - 'alchemlyb', + 'mdanalysis>=2', + 'alchemlyb<2', 'pandas', 'pymbar', ],