Schrodinger

An interactive app designed for OSC OnDemand that launches Schrodinger in an XFCE desktop.

Prerequisites

This Batch Connect app requires the following software be installed on the compute nodes that the batch job is intended to run on (NOT the OnDemand node):

• Schrodinger 2020.1+
• Lmod 6.0.1+ or any other module purge and module load based CLI used to load appropriate environments within the batch job before launching the Jupyter server.

For VNC server support:

• TurboVNC 2.1+
• websockify 0.8.0+

For hardware rendering support:

• VirtualGL 2.3+

Install

Use Git to clone this app and checkout the desired branch/version you want to use:

scl enable git19 -- git clone 
cd 
scl enable git19 -- git checkout 

You will not need to do anything beyond this as all necessary assets are installed. You will also not need to restart this app as it isn't a Passenger app.

To update the app you would:

cd 
scl enable git19 -- git fetch
scl enable git19 -- git checkout 

Again, you do not need to restart the app as it isn't a Passenger app.

Contributing

1. Fork it ( https://github.com/OSC/bc_osc_schrodinger/fork )
2. Create your feature branch (git checkout -b my-new-feature)
3. Commit your changes (git commit -am 'Add some feature')
4. Push to the branch (git push origin my-new-feature)
5. Create a new Pull Request

License

• Documentation, website content, and logo is licensed under CC-BY-4.0
• Code is licensed under MIT (see LICENSE.txt)
• The Schrodinger logo is a trademark of Schrodinger.