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MateriApps A portal for materials science simulation

Even an evolutionary advance in the computing performance of computers is not by itself sufficient to promote next-generation materials science research using the K Computer and other state-of-the-art upercomputers.
The development of techniques for efficiently solving equations that describe materials and phenomena ̶ in other words, algorithms ̶ also plays a crucial role. In the real-world research settings where state-of-the-art materials science simulations are conducted, new algorithms are proposed on a daily basis, and here are spirited debates regarding their application.
Meanwhile, software is becoming increasingly complex as a result of parallelization and the increasing scale of computers, and the cost of optimization, upgrading and maintenance in software development is increasing. Moreover, releasing software and actively promoting the use of that software require a great deal of time and effort, in terms of preparing documentation, providing operational support and so on. For this reason, the developers who actively strive to release software are still a minority. The result is that, despite the development of many software programs that include state-of-the-art algorithms which are both very sophisticated and highly precise, some of these programs remain unreleased or have inadequate documentation, and experimentalists, company researchers and other users remain unaware of their existence. For this reason, algorithm development and the software and its developers do not receive proper recognition. Under the present circumstances, most users rely primarily on published software and commercial software programs that have been developed overseas, for which there is a great deal of information available.
CMSI is working to promote materials science simulation software, and also to increase the visibility of the developers of this software, through a portal site called MateriApps. On the site, the developers themselves speak in their own words about the benefits of the software, as well as its future and applicability. The site also introduces the features and characteristics of various materials science simulation programs that have been developed both at home and abroad. CMSI also provides assistance to the developers of published software for the preparation of fully-developed manuals and tutorials and so on, in order to provide an environment that will make it easy for users to try out the software.
MateriApps also enables users to perform multidimensional searches for things that they are interested in doing or learning about, such as calculation methods, target materials, interesting phenomena, physical quantities and so on. Forums have also been set up for each software program, in order to encourage communication between users and developers and enable informationsharing, exchanges of views and so on.
Future development of materials science simulations will require not only an evoluotion in the computing performance of computers and progress in algorithms but also the nurturing of community codes (software applications developed and used by the field as a whole). In the materials science field, development up to now has been conducted primarily by individuals or within small groups. But as the community grows larger, it will also become necessary to introduce source code management systems and other joint development environments (such as GitHub).
On the MateriApps site, support is provided for introducing GitHub for software development, preparing documents, holding software seminars and so on. By encouraging the sharing of information between developers and users and linking this to the effort to form communities for published software, CMSI is working to support developers who want to release their software. CMSI is also working to encourage standardization and integration of input and output formats for applications with similar features, as well as creating animations depicting the results of simulation and otherwise presenting them in visual form. These activities will provide information from a user's perspective and help to create a community that will be useful to both users and developers.


Ryo Igarashi

Condensed Matter Physics Division Researcher
Institute for Solid State Physics, The University of Tokyo

Majored in solid state physics at the Graduate School of Science, The University of Tokyo. After receiving his Doctorate of Science, conducted simulations using the parallel DMRG method at the Japan Atomic Energy Agency.

Motivation for applying for the position
While working on my own to pursue research and development of open source applications for large-scale computing on the K Computer and other supercomputers, I wanted to be involved in operating MateriApps to promote the release of applications, with the goal of aiding the development of computational materials science.

Mission / Role
I want to manage CMSI computing resources, operate MateriApps and develop and study published applications, in order to help disseminate and further the development of materials science simulations.