MaterialsHub - A hub for computational materials science and tools.  MaterialsHub aims to provide an online platform for computational materials science.

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Presentation transcript:

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.Subversion  Wiki and issue tracking system for tools using Trac software.Trac  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.HUBzeroPurdue University  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.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.