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The PRISMS Center has developed a unique Software Interface, PRISMS-IntegrationTools, to facilitate communication between PRISMS codes, Materials Commons, and external codes and computing clusters. This interface provides interoperable, consistent, efficient, and robust communication. The current version of PRISMS-IntegrationTools provides the PRISMS-PF, PRISMS-Plasticity, DFT-FE, and IntegrationTools. The Center has also developed and released a general-purpose toolkit called Integration Tools to manage and process both numerical and data files. Integration Tools manages both input files (material properties and atom coordinates) and output files (results of calculations). It also converts files to a common representation of binaries and executables. These tools have been demonstrated to support versatile data storage and exchange among PRISMS codes, Materials Commons, and computing clusters. They also facilitate interoperation of PRISMS codes with external codes. Through this interoperation, we can compare PRISMS codes with other codes and set up a uniform numerical system that can handle computations spanning a wide range of system sizes and complex chemistry.

The PRISMS Center is working to accelerate the pace of progress in materials science and engineering by developing a flexible set of open-source software tools. It has identified core capabilities that would be necessary for advanced materials computational technologies, including state-of-the-art high-throughput computing, open-source libraries, and visualization tools.

Figure 5: (a) Bradyrhizobium sp. Lb8 genome as a circle. From the outside, the circles represent regions with identity values of the generated BLASTn hits to Bradyrhizobium strains USDA 110^T, BTAi1, and ORS278, respectively. The innermost and second innermost circles represent GC skew (higher than average GC content in green, lower than average in purple) and GC content, respectively. The 3rd innermost circle shows the GC skew from the previous level. The last two innermost circles represent the GC content from the previous levels. (b) The list of proteins predicted to be secreted by Gram-positive bacteria, showing the number of proteins predicted to have a signal peptide at the N-terminus. (c) The top 10 genes encoding for proteins with the highest number of signal peptides (k counts) mapped on the genome circle of B. Lb8. The figure is adapted from a Figure 1 from Pirone et al. Nano Lett. 2014 Nov 18;14(18) .

One of the goals of PRISMS is to allow the research community to provide detailed, multi-scale modeling results of the high-resolution microstructure to be used by the design community in improving magnesium alloys. To achieve this goal, it is critical that the simulation models work in conjunction with experimental measurements of the microstructure and properties. The PRISMS team is developing a software tool that provides the opportunity to accelerate the linkage of large-scale multi-scale simulations of the microstructure to the property of interest by providing a portal through which the experimental research community can access our simulation results. This tool is called the PRISMS Materials Commons. The Materials Commons is composed of three fundamental elements: 1) a website that serves as a repository for materials, modeling, and experimental data; 2) a set of databases that provide search access to experimental data and modeling results; and 3) a set of interfaces that allow for the exchange of data between the databases and external software.
We believe the time has come for the Materials community to embrace the open-source software and hardware available for modeling . While not all codes are the same and so some are better suited than others for a particular problem , we also believe that from a practical standpoint, open-source codes have similar or greater advantage over proprietary codes. Rather than being hidden behind expensive licenses, many codes allow independent researchers to download their code and install it on their own computer without the need to contact the developers. This allows open-source codes to be built on unrivaled technical support, portability, and professional services.
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