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Merge pull request #1 from BOINC/vko_create_plugin_installaion_and_de…
…installation_scripts Add script to build installer and uninstaller
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name: Build | ||
on: | ||
push: | ||
branches: | ||
- master | ||
pull_request: | ||
branches: | ||
- master | ||
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jobs: | ||
build: | ||
name: Build | ||
runs-on: ubuntu-latest | ||
strategy: | ||
matrix: | ||
os: [linux, macos, windows] | ||
steps: | ||
- name: Checkout | ||
uses: actions/checkout@v4 | ||
with: | ||
submodules: recursive | ||
- name: Build | ||
run: | | ||
python build.py ${{ matrix.os }} | ||
- name: Upload Artifact | ||
uses: actions/upload-artifact@v4 | ||
with: | ||
name: Raccoon2_BOINC_Installer_${{ matrix.os }} | ||
path: | | ||
raccoon2_boinc_installer.py | ||
README.md |
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# Prerequisites | ||
*.d | ||
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# Compiled Object files | ||
*.slo | ||
*.lo | ||
*.o | ||
*.obj | ||
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# Precompiled Headers | ||
*.gch | ||
*.pch | ||
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# Compiled Dynamic libraries | ||
*.so | ||
*.dylib | ||
*.dll | ||
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# Fortran module files | ||
*.mod | ||
*.smod | ||
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# Compiled Static libraries | ||
*.lai | ||
*.la | ||
*.a | ||
*.lib | ||
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# Executables | ||
*.exe | ||
*.out | ||
*.app | ||
*.pyc | ||
raccoon2_boinc_installer.py |
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[submodule "CADD"] | ||
path = CADD | ||
url = https://github.com/BOINC/CADD.git |
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# Raccoon2_BOINC_Plugin | ||
Raccon2 BOINC Plugin | ||
# Raccoon2 BOINC Plugin | ||
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This plugin extends the functionality of [Raccoon2](https://autodock.scripps.edu/resources/raccoon2/) application by adding support for [BOINC](https://boinc.berkeley.edu/). | ||
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It allows to run [Autodock Vina](https://vina.scripps.edu/) tasks on [BOINC Central](https://boinc.berkeley.edu/central/) infrastructure. | ||
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IMPORTANT: To submit tasks to [BOINC Central](https://boinc.berkeley.edu/central/), please [contact](https://boinc.berkeley.edu/anderson/) us. | ||
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## Installation | ||
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To install the plugin, you need to have Raccoon2 1.5.7 installed. | ||
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Then, navigate to the `MGLTOOLS_FOLDER` folder, and put `raccoon2_boinc_installer.py` there. | ||
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Finally, you can install the plugin using the following command: | ||
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### Linux/Mac: | ||
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```bash | ||
./bin/pythonsh raccoon2_boinc_installer.py install | ||
``` | ||
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### Windows: | ||
Before running the command, you need to start `cmd` as an administrator, then navigate to the `MGLTOOLS_FOLDER` folder. | ||
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```bash | ||
python.exe raccoon2_boinc_installer.py install | ||
``` | ||
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where `MGLTOOLS_FOLDER` is the folder where MGLTools is installed and `PATH_TO_PLUGIN` is the path to the this folder. | ||
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## Uninstallation | ||
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To uninstall the plugin, navigate to the `MGLTOOLS_FOLDER` folder, and put `raccoon2_boinc_installer.py` there. | ||
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Then you can use the following command: | ||
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### Linux/Mac: | ||
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```bash | ||
./bin/pythonsh raccoon2_boinc_installer.py uninstall | ||
``` | ||
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### Windows: | ||
Before running the command, you need to start `cmd` as an administrator, then navigate to the `MGLTOOLS_FOLDER` folder. | ||
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```bash | ||
python.exe raccoon2_boinc_installer.py uninstall | ||
``` | ||
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where `MGLTOOLS_FOLDER` is the folder where MGLTools is installed and `PATH_TO_PLUGIN` is the path to the this folder. |
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import base64 | ||
import hashlib | ||
import sys | ||
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os = sys.argv[1] | ||
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files = [ | ||
'CADD/Raccoon2/BoincClient.py', | ||
'CADD/Raccoon2/gui/AA_setup.py', | ||
'CADD/Raccoon2/gui/BB_ligand.py', | ||
'CADD/Raccoon2/gui/CC_receptor.py', | ||
'CADD/Raccoon2/gui/EE_jobmanager.py', | ||
'CADD/Raccoon2/gui/FF_anaylsis.py', | ||
'CADD/Raccoon2/gui/Raccoon2GUI.py', | ||
'CADD/Raccoon2/gui/RaccoonEngine.py', | ||
'CADD/Raccoon2/gui/icons/boinc.png' | ||
] | ||
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def get_file_hash(file): | ||
with open(file, 'rb') as f: | ||
return hashlib.sha512(f.read()).hexdigest() | ||
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def get_file_content(file): | ||
with open(file, 'rb') as f: | ||
return base64.b64encode(f.read()) | ||
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def build_installer_py(): | ||
with open('raccoon2_boinc_installer.py', 'w') as f: | ||
f.write('# IMPORTANT: Do not run this file directly.\n') | ||
f.write('# Please read README.md first for usage instructions.\n') | ||
f.write('import base64\n') | ||
f.write('import hashlib\n') | ||
f.write('import os\n') | ||
f.write('import shutil\n') | ||
f.write('import sys\n') | ||
f.write('curdir = os.getcwd()\n') | ||
f.write('if len(sys.argv) > 1 and sys.argv[1] == \'install\':\n') | ||
for file in files: | ||
hash = get_file_hash(file) | ||
content = get_file_content(file) | ||
if os == 'linux' or os == 'macos': | ||
f.write(' file = curdir+\'/MGLToolsPckgs/%s\'\n' % file) | ||
elif os == 'windows': | ||
f.write(' file = curdir+\'/Lib/site-packages/%s\'\n' % file) | ||
f.write(' content = %s\n' % content) | ||
f.write(' if os.path.exists(file):\n') | ||
f.write(' with open(file, \'rb\') as f:\n') | ||
f.write(' hash = hashlib.sha512(f.read()).hexdigest()\n') | ||
f.write(' if hash != \'%s\':\n' % hash) | ||
f.write(' shutil.copy(file, file+\'.orig\')\n') | ||
f.write(' with open(file, \'wb\') as f:\n') | ||
f.write(' f.write(base64.b64decode(content))\n') | ||
f.write(' else:\n') | ||
f.write(' print(\'already updated: \' + file)\n') | ||
f.write(' else:\n') | ||
f.write(' with open(file, \'wb\') as f:\n') | ||
f.write(' f.write(base64.b64decode(content))\n') | ||
f.write(' print (\'Done\')\n') | ||
f.write('elif len(sys.argv) > 1 and sys.argv[1] == \'uninstall\':\n') | ||
for file in files: | ||
if os == 'linux' or os == 'macos': | ||
f.write(' file = curdir+\'/MGLToolsPckgs/%s\'\n' % file) | ||
elif os == 'windows': | ||
f.write(' file = curdir+\'/Lib/site-packages/%s\'\n' % file) | ||
f.write(' if os.path.exists(file+\'.orig\'):\n') | ||
f.write(' shutil.copy(file+\'.orig\', file)\n') | ||
f.write(' os.remove(file+\'.orig\')\n') | ||
f.write(' print (\'Done\')\n') | ||
f.write('else:\n') | ||
f.write(' print (\'Please read README.md for usage instructions.\')\n') | ||
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if __name__ == "__main__": | ||
build_installer_py() |