osc/bc_osc_iqmol

Batch Connect app for IQmol

Batch Connect - OSC IQMol

An interactive app designed for OSC OnDemand that launches IQMol 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):

• Lmod 6.0.1+ or any other module purge and module load <modules> based CLI used to load appropriate environments within the batch job before launching the Jupyter server.
• Singularity 3.5.2+ (earlier versions are untested but may work for you)

Install

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

scl enable git19 -- git clone <repo>
cd <dir>
scl enable git19 -- git checkout <tag/branch>

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 <dir>
scl enable git19 -- git fetch
scl enable git19 -- git checkout <tag/branch>

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_iqmol/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 IQMoL logo is a trademark of Andrew Gilbert.

bc_osc_iqmol's Issues

Add Pitzer cluster

The iqmol module is available on both Owens and Pitzer clusters. I would like to add Pitzer cluster to the batch script.

Migrate OSC/bc_osc_iqmol to use Dynamic JavaScript.

Migrate to use Dynamic JavaScript.

Child ticket of OSC/ondemand#1657