fixed openbabel error #331
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| name: build | |
| on: [push, pull_request] | |
| jobs: | |
| build_win: | |
| name: Build on Windows | |
| runs-on: windows-2019 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.10.x' | |
| - name: Install requirements | |
| run: | | |
| pip install git+https://github.com/lmdu/AutoDockTools_py3 | |
| pip install https://github.com/lmdu/pymol-wheel/releases/download/2.6.0.post4/pymol-2.6.0a0-cp310-cp310-win_amd64.whl | |
| pip install https://github.com/lmdu/openbabel-wheel/releases/download/3.1.1.post8/openbabel-3.1.1-cp310-cp310-win_amd64.whl | |
| pip install https://github.com/lmdu/openmm-wheel/releases/download/8.0.0.post1/OpenMM-8.0.0-cp310-cp310-win_amd64.whl | |
| pip install https://github.com/openmm/pdbfixer/archive/refs/tags/1.9.tar.gz | |
| pip install -r requirements.txt | |
| python package\slim_meeko.py | |
| - name: Build executable | |
| run: pyinstaller package/build.spec | |
| - name: Package | |
| run: | | |
| $line = Select-String -Path src\config.py -Pattern 'DOCKEY_VERSION =' | Out-String | |
| $version = $line.Split('"')[1] | |
| iscc /DMyAppVersion=$version package/build_win_installer.iss | |
| cd dist | |
| 7z a Dockey-v$version-win64.7z Dockey | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: Dockey-win64 | |
| path: | | |
| dist/*.exe | |
| dist/*.7z | |
| - uses: softprops/action-gh-release@v2 | |
| if: startsWith(github.ref, 'refs/tags/') | |
| with: | |
| files: | | |
| dist/*.exe | |
| dist/*.7z | |
| build_ubuntu: | |
| name: Build on Ubuntu20.04 | |
| runs-on: ubuntu-20.04 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.10.x' | |
| - name: Install gcc10 | |
| run: | | |
| sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-10 10 | |
| sudo update-alternatives --install /usr/bin/g++ g++ /usr/bin/g++-10 10 | |
| - name: Install Linux requirements | |
| run: | | |
| sudo rm /var/cache/debconf/config.dat | |
| sudo dpkg --configure -a | |
| sudo add-apt-repository ppa:ubuntu-toolchain-r/test -y | |
| sudo apt update | |
| sudo apt upgrade | |
| sudo apt install -y build-essential checkinstall libegl-dev zlib1g-dev libssl-dev ninja-build autoconf libx11-dev libx11-xcb-dev libfontenc-dev libice-dev libsm-dev libxau-dev libxaw7-dev libxcomposite-dev libxcursor-dev libxdamage-dev libxdmcp-dev libxext-dev libxfixes-dev libxi-dev libxinerama-dev libxkbfile-dev libxmu-dev libxmuu-dev libxpm-dev libxrandr-dev libxrender-dev libxres-dev libxss-dev libxt-dev libxtst-dev libxv-dev libxvmc-dev libxxf86vm-dev xtrans-dev libxcb-render0-dev libxcb-render-util0-dev libxkbcommon-x11-0 libxcb-xkb1 libxcb-xkb-dev libxcb-icccm4-dev libxcb-image0-dev libxcb-keysyms1-dev libxcb-randr0-dev libxcb-shape0-dev libxcb-sync-dev libxcb-xfixes0-dev libxcb-xinerama0-dev xkb-data libxcb-dri3-dev uuid-dev libxcb-util-dev libxcb-cursor-dev libxkbcommon-x11-dev pkg-config | |
| - name: Install build requirements | |
| run: | | |
| pip3 install git+https://github.com/lmdu/AutoDockTools_py3 | |
| pip3 install https://github.com/lmdu/pymol-wheel/releases/download/2.6.0.post4/pymol-2.6.0a0-cp310-cp310-manylinux_2_28_x86_64.whl | |
| pip3 install https://github.com/lmdu/openbabel-wheel/releases/download/3.1.1.post8/openbabel-3.1.1-cp310-cp310-manylinux_2_28_x86_64.whl | |
| pip3 install https://github.com/lmdu/openmm-wheel/releases/download/8.0.0.post1/OpenMM-8.0.0-cp310-cp310-manylinux_2_28_x86_64.whl | |
| pip3 install https://github.com/openmm/pdbfixer/archive/refs/tags/1.9.tar.gz | |
| pip3 install -r requirements.txt | |
| python3 package/slim_meeko.py | |
| - name: Build executable | |
| run: pyinstaller package/build.spec | |
| - name: Package installer | |
| run: | | |
| version=`awk '/^DOCKEY_VERSION/{print $NF}' src/config.py | sed 's/\"//g'` | |
| cd dist | |
| chmod a+x ../package/build_linux_desktop.sh | |
| ../package/build_linux_desktop.sh $version | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: Dockey-ubuntu20.04 | |
| path: | | |
| dist/*.deb | |
| dist/*.tar.gz | |
| dist/*.AppImage | |
| - uses: softprops/action-gh-release@v2 | |
| if: startsWith(github.ref, 'refs/tags/') | |
| with: | |
| files: | | |
| dist/*.deb | |
| dist/*.tar.gz | |
| dist/*.AppImage | |
| build_modern: | |
| name: Build on Ubuntu22.04 | |
| runs-on: ubuntu-22.04 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.10.x' | |
| - name: Install gcc12 | |
| run: | | |
| sudo apt install g++-12 gcc-12 -y | |
| sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-12 12 | |
| sudo update-alternatives --install /usr/bin/g++ g++ /usr/bin/g++-12 12 | |
| - name: Install Linux requirements | |
| run: | | |
| sudo rm /var/cache/debconf/config.dat | |
| sudo dpkg --configure -a | |
| sudo add-apt-repository ppa:ubuntu-toolchain-r/test -y | |
| sudo apt update | |
| sudo apt upgrade | |
| sudo apt install -y build-essential checkinstall libegl-dev zlib1g-dev libssl-dev ninja-build autoconf libx11-dev libx11-xcb-dev libfontenc-dev libice-dev libsm-dev libxau-dev libxaw7-dev libxcomposite-dev libxcursor-dev libxdamage-dev libxdmcp-dev libxext-dev libxfixes-dev libxi-dev libxinerama-dev libxkbfile-dev libxmu-dev libxmuu-dev libxpm-dev libxrandr-dev libxrender-dev libxres-dev libxss-dev libxt-dev libxtst-dev libxv-dev libxvmc-dev libxxf86vm-dev xtrans-dev libxcb-render0-dev libxcb-render-util0-dev libxcb-xkb-dev libxcb-icccm4-dev libxcb-image0-dev libxcb-keysyms1-dev libxcb-randr0-dev libxcb-shape0-dev libxcb-sync-dev libxcb-xfixes0-dev libxcb-xinerama0-dev xkb-data libxcb-dri3-dev uuid-dev libxcb-util-dev libxkbcommon-x11-dev pkg-config | |
| - name: Install build requirements | |
| run: | | |
| pip3 install git+https://github.com/lmdu/AutoDockTools_py3 | |
| pip3 install https://github.com/lmdu/pymol-wheel/releases/download/2.6.0.post4/pymol-2.6.0a0-cp310-cp310-manylinux_2_28_x86_64.whl | |
| pip3 install https://github.com/lmdu/openbabel-wheel/releases/download/3.1.1.post8/openbabel-3.1.1-cp310-cp310-manylinux_2_28_x86_64.whl | |
| pip3 install https://github.com/lmdu/openmm-wheel/releases/download/8.0.0.post1/OpenMM-8.0.0-cp310-cp310-manylinux_2_28_x86_64.whl | |
| pip3 install https://github.com/openmm/pdbfixer/archive/refs/tags/1.9.tar.gz | |
| pip3 install -r requirements.txt | |
| python3 package/slim_meeko.py | |
| - name: Build executable | |
| run: pyinstaller package/build.spec | |
| - name: Package installer | |
| run: | | |
| version=`awk '/^DOCKEY_VERSION/{print $NF}' src/config.py | sed 's/\"//g'` | |
| cd dist | |
| chmod a+x ../package/build_linux_desktop.sh | |
| ../package/build_linux_desktop.sh $version | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: Dockey-ubuntu22.04 | |
| path: | | |
| dist/*.deb | |
| dist/*.tar.gz | |
| dist/*.AppImage | |
| - uses: softprops/action-gh-release@v2 | |
| if: startsWith(github.ref, 'refs/tags/') | |
| with: | |
| files: | | |
| dist/*.deb | |
| dist/*.tar.gz | |
| dist/*.AppImage | |
| build_mac: | |
| name: Build on MacOS | |
| runs-on: macos-12 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.10.x' | |
| - name: Install requirements | |
| run: | | |
| pip3 install git+https://github.com/lmdu/AutoDockTools_py3 | |
| pip3 install https://github.com/lmdu/pymol-wheel/releases/download/2.6.0.post4/pymol-2.6.0a0-cp310-cp310-macosx_10_9_x86_64.whl | |
| pip3 install https://github.com/lmdu/openbabel-wheel/releases/download/3.1.1.post8/openbabel-3.1.1-cp310-cp310-macosx_11_0_x86_64.whl | |
| pip3 install https://github.com/lmdu/openmm-wheel/releases/download/8.0.0.post1/OpenMM-8.0.0-cp310-cp310-macosx_10_9_x86_64.whl | |
| pip3 install https://github.com/openmm/pdbfixer/archive/refs/tags/1.9.tar.gz | |
| pip3 install -r requirements.txt | |
| python3 package/slim_meeko.py | |
| - name: Build executable | |
| run: pyinstaller package/build.spec | |
| - name: Package | |
| run: | | |
| version=`awk '/^DOCKEY_VERSION/{print $NF}' src/config.py | sed 's/\"//g'` | |
| npm install --global create-dmg | |
| cd dist | |
| create-dmg Dockey.app || test -f Dockey\ 0.0.0.dmg | |
| mv Dockey\ 0.0.0.dmg Dockey-v${version}-macos.dmg | |
| tar -czvf Dockey-v${version}-macos.tar.gz Dockey.app | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: Dockey-macos | |
| path: | | |
| dist/*.dmg | |
| dist/*.tar.gz | |
| - uses: softprops/action-gh-release@v2 | |
| if: startsWith(github.ref, 'refs/tags/') | |
| with: | |
| files: | | |
| dist/*.dmg | |
| dist/*.tar.gz |