HUBzero^® is an open-source software platform for building powerful websites that host analytical tools, publish data, share resources, collaborate, and build communities in a single web-based ecosystem [1]. Initially created to support nanoHUB.org, the NSF-sponsored Network for Computational Nanotechnology [2][3], more than 20 hubs are hosted at the San Diego Supercomputer Center (SDSC) with more existing as open source instances. The HUBzero platform is a powerful content management system that extends to support scientific activities.

HUBzero has different subsystems for managing and launching the execution of software tools. These subsystems enable the setup and installation of software tools to be used by the end user community via the web browser easily. Earlier subsystems provided the capability to interact with Graphical tools via VNC or submitted compute jobs to HPC clusters. This tutorial will introduce and discuss the new SimTools, which provides a pluggable framework to package and launch rich interactive web applications by leveraging Jupyter notebooks. In addition, SimTool services and requirements, all the data they generate are accessible and queryable. This tutorial will enable attendees to:

1. Gain an understanding of SimTools architecture
2. Learn the process of building a new software tool using SimTools on HUBzero
3. Learn benefits provided by SimTools that include
   1. Input and output validation
   2. Caching of input and output for subsequent querying and reuse
   3. Publishing of software tool and results espousing FAIR principals
4. See demonstrations of a few software tools developed via SimTools architecture and deployed on nanoHUB.

In this tutorial, we will walk attendees through how SimTools operate within the nanoHUB.org gateway. In a 90-minute session designed for beginners, attendees will create an account on nanoHUB to complete hands-on activities during the tutorial. Some experience with Python is preferred

Gateways 2021

1. McLennan, M., and Kennell, R. (2010). HUBzero: A Platform for Dissemination and Collaboration in Computational Science and Engineering. Computing in Science & Engineering, vol. 12, no. 2, pp. 48-53, DOI: 10.1109/MCSE.2010.41.
2. Klimeck, G., et al. (2008). nanoHUB.org: Advancing Education and Research in Nanotechnology. Computing in Science ∓ Eng., vol. 10, no. 5, pp. 17–23.
3. Madhavan, K., Zentner, M., and Klimeck, G. (2013). Learning and research in the cloud. Nature Nanotechnology 8, 786–789; DOI:10.1038/nnano.2013.231.

Researchers should cite this work as follows:

• Clark, Steven, Padilla, Daniel Mejia, & Strachan, Alejandro. (2021, October 14). SimTools: Software tools that are FAIR. https://doi.org/10.5281/zenodo.5569653

• Steven Clark, Daniel Mejia, Alejandro Strachan (2021), "Gateways 2021 Tutorial: SimTools—Software tools that are FAIR," https://nanohub.org/resources/35657.

  BibTex | EndNote

1. e-science
2. FAIR
3. Jupyter notebooks
4. python
5. Sim2L