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ISAACS

I.S.A.A.C.S.

ISAACS stands for Interactive Structure Analysis of Amorphous and Crystalline Systems.

Availability

Cluster Module/Version
BOSE isaacs/2.10
BGSC Not Available

Note: You can simply use module load isaacs to activate the most recently installed version of this software.

Due to its interactive and visual nature, running ISAACS is best done by using Desktop Mode in our web-based Open OnDemand platform, which lets you access our computing infrastructure using your web brower.

Desktop Mode

  1. Log into Open OnDemand - https://ondemand.hpc.uwec.edu
  2. Click "Desktop" on the dashboard, or by first clicking "Interactive Apps" in the top bar.
  3. Fill out your required resources to the best of your abilities. Unsure what to use?
  4. Wait for the job to start, then click "Launch Desktop"
  5. Start the terminal by clicking on the black square icon in the top bar, or by going to Applications --> System Tools --> MATE Terminal"
  6. Type: module load isaacs
  7. Type: isaacs to start the application

Starting Folder

Before you run isaacs you may need to make sure you are in the folder (cd) where your files are kept, such as those that end in .xyz. Otherwise you may run into "file not found" errors.

Real Example

Has your research group used ISAACS in a project? Contact the HPC Team and we'd be glad to feature your work.

Citation

Please include the following citation in your papers to support continued development of ISAACS.

Le Roux, S., & Petkov, V. (2010). ISAACS – interactive structure analysis of amorphous and crystalline systems. Journal of Applied Crystallography, 43(1), 181–185. https://doi.org/10.1107/s0021889809051929

Resources