Multi-physics Extension of OpenFMO Framework
Toshiya Takami, Jun Maki, Jun'ichi Ooba, Yuuichi Inadomi, Hiroaki, Honda, Ryutaro Susukita, Koji Inoue, Taizo Kobayashi, Rie Nogita, and Mutsumi, Aoyagi
TL;DR
This paper discusses extending the OpenFMO open-source framework for Fragment Molecular Orbital calculations to support multi-physics simulations, emphasizing development planning and software design considerations.
Contribution
It introduces a multi-physics extension to the OpenFMO framework and discusses design choices for scientific software development.
Findings
Extended OpenFMO to support multi-physics simulations
Analyzed software design options for MPS integration
Provided development planning insights for multi-physics FMO applications
Abstract
OpenFMO framework, an open-source software (OSS) platform for Fragment Molecular Orbital (FMO) method, is extended to multi-physics simulations (MPS). After reviewing the several FMO implementations on distributed computer environments, the subsequent development planning corresponding to MPS is presented. It is discussed which should be selected as a scientific software, lightweight and reconfigurable form or large and self-contained form.
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