diff --git a/.github/workflows/test_and_deploy.yml b/.github/workflows/test_and_deploy.yml index 0c4e5e8..818920e 100644 --- a/.github/workflows/test_and_deploy.yml +++ b/.github/workflows/test_and_deploy.yml @@ -11,7 +11,7 @@ on: - published env: - CIBW_BUILD: cp310-* cp311-* cp312-* + CIBW_BUILD: cp311-* cp312-* cp313-* CIBW_ARCHS_LINUX: "x86_64" CIBW_ARCHS_MACOS: "x86_64 arm64" CIBW_ARCHS_WINDOWS: "x86 AMD64" @@ -59,11 +59,11 @@ jobs: platforms: all - name: Build & (optionally) test wheels - uses: pypa/cibuildwheel@v2.19.1 + uses: pypa/cibuildwheel@v3.2.0 - - uses: actions/upload-artifact@v3 + - uses: actions/upload-artifact@v4 with: - name: dist + name: release-${{ matrix.os }} path: ./wheelhouse/*.whl if-no-files-found: error @@ -78,9 +78,9 @@ jobs: submodules: true - name: Build source distribution run: pipx run build --sdist - - uses: actions/upload-artifact@v3 + - uses: actions/upload-artifact@v4 with: - name: dist + name: release-sdist path: dist/*.tar.gz if-no-files-found: error @@ -106,7 +106,7 @@ jobs: run: sphinx-build ./doc ./build/doc - name: Zipping documentation run: cd .//build; zip -r doc.zip doc; cd .. - - uses: actions/upload-artifact@v3 + - uses: actions/upload-artifact@v4 with: name: doc path: build//doc.zip @@ -124,7 +124,15 @@ jobs: - make-doc runs-on: ubuntu-latest steps: - - uses: actions/download-artifact@v3 + - uses: actions/download-artifact@v4 + with: + pattern: release-* + merge-multiple: true + path: dist + - uses: actions/download-artifact@v4 + with: + name: doc + path: doc - name: List distributions to be uploaded run: ls dist - name: Upload to GitHub Releases diff --git a/setup.py b/setup.py index e854b94..141f6c0 100644 --- a/setup.py +++ b/setup.py @@ -148,7 +148,8 @@ def get_mol_names_in_ccd(): print(f"Compiling fragment library... ({i}/{len(mol_names)})", end="\r") try: mol = info.residue(mol_name) - except KeyError: + except ValueError: + # Molecule has missing coordinates continue std_fragment_library.add_molecule(mol) print("Compiling fragment library... Done" + " " * 20)