Introduction:

• Chemistry Service
• Web: Bootstrap + Django
• Client: WPF
• Calculate Service: some specific software, dragon, mopac etc.

Requirements:

• please run '''sudo pip install -r requirements.txt'''

Server Host:

• Inorder to adapt different computers and different network environment, we will use hosts trick.
• You should add some host name in /etc/hosts.
  • dev-server -> mysql server for development environment
  • redis-dev-server -> redis server and message queue broker for development environment
  • production-server-> mysql server for production environment
  • redis-production-server -> redis server for production environment
  • sentry-server-> sentry monitoring server in production environment

Installation:

• web tools:

• sudo pip install -r requirements.txt

• Mysql:

• create database Chemistry CHARACTER SET utf8;

• python manage.py syncdb

• If you want to update database in production environment, you can run this command: python manage.py syncdb --settings=settings_production

• Calculated software

• sudo apt-get install python-openbabel openbabel python-cairo bkchem -y

• sudo apt-get install ia32-libs -y #32-bit lib for 64-bit machine

• Generate mol PONG

  • oasa:
    • wget http://bkchem.zirael.org/download/oasa-0.13.1.tar.gz
    • tar -zxcf oasa*.tar.gz
    • sudo python setup.py build & install
  • PIL
    • sudo apt-get install python-tk idle python-pmw python-imaging -y

• python manage.py runserver IP:PORT

• python manage.py celeryd -l INFO

• go web browser, visit: IP:PORT

License

GPLv3, see LICENSE file test