MaterialsHub - A hub for computational materials science and tools. MaterialsHub aims to provide an online platform for computational materials science research and education. It provides the software infrastructure for developing and hosting tools, uploading educational modules, presentations, blogs and articles related to material science. The tool developers will have access to several software development tools and libraries e.g. pymatgen, numpy, scipy, matplotlib, etc. New tools can be developed and tested on the hub using a Workspace tool that provides an in-browser remote terminal to the user’s home directory on the hub.

Developer tools and software libraries Python 2.7 Java C/C++ Fortran Pymatgen – multiple versions and a bleeding edge version installed using pythonbrew software. Numpy Scipy Matplotlib Rappture GUI toolkit

Developer tools and software libraries Access to external online resources such as Rest interface to Materials Project materials database Job submissions to clusters using queued batch systems such as Pegasus, Condor. Source control using Subversion. Wiki and issue tracking system for tools using Trac software. Project area for collaboration between tools development team members.

‘GUI for Pymatgen’ tool on MaterialsHub

MaterialsHub – software and infrastructure Powered by HUBzero a Purdue University project. HUBzero is an open source software platform for developing websites for scientific collaboration, research and educational purposes. HUBzero is the same platform that powers nanoHUB, NEEShub and several other websites. Currently MaterialsHub is hosted on a VMWare ESXi virtual machine running on a cluster at University of Kentucky.

MaterialsHub – software and infrastructure The virtual machine has a single core processor, 2 GB RAM and 250 GB of disk space. Each new user is assigned 1 GB of disk space. User’s data and files are protected from unauthorized access and daily file backups are maintained for up to 30 days.