diff --git a/.github/workflows/pythonpackage.yml b/.github/workflows/pythonpackage.yml index 20a50689..55997f49 100644 --- a/.github/workflows/pythonpackage.yml +++ b/.github/workflows/pythonpackage.yml @@ -1,7 +1,7 @@ # This workflow will install Python dependencies, run tests and lint with a variety of Python versions # For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions -name: Build with Conda +name: Tests on: push: @@ -11,13 +11,18 @@ on: jobs: build: - name: Python ${{ matrix.version }} on ${{ matrix.os }} + name: ${{ matrix.os }} (py ${{ matrix.version }}${{ matrix.special }}) runs-on: ${{ matrix.os }} strategy: fail-fast: false matrix: os: [ubuntu-latest, macos-latest] version: ["3.6", "3.7", "3.8", "3.9"] + special: [""] + include: + - os: ubuntu-latest + special: "; pre-release" + version: "3.9" steps: - name: Cancel Previous Runs uses: styfle/cancel-workflow-action@0.9.1 @@ -35,7 +40,14 @@ jobs: run: | conda create -n test -c conda-forge python=${{ matrix.version }} "rdkit>=2021.03.4" source $CONDA/bin/activate test - pip install -e .[test] + case "${{ matrix.special }}" in + "; pre-release") + pip install -e .[test] --pre --upgrade --force-reinstall + pip install git+https://github.com/SCM-NV/PLAMS@master --upgrade + ;; + *) + pip install -e .[test] ;; + esac - name: Conda info run: | diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 2b98b242..c92ac5eb 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -8,7 +8,12 @@ This project adheres to `Semantic Versioning `_. 0.10.1 ****** -* Added the option to manually specify angle offsets for the ligand vector. +* Added the option to manually specify angle offsets the ligand vectors. +* Added the option to manually specify dihedral angle the ligand vectors. +* Added the option to invert the core vectors. +* Added the various ligand anchor parsing options to its core-based counterpart. +* Deprecated usage of ``Molecule.get_formula`` in favor of a PLAMS <=1.5.1-based backport. +* Fixed CAT modifiying global ``logging`` settings. 0.10.0