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build.yml
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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