100 research outputs found

    Development of high performance scientific components for interoperability of computing packages

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    Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have been developed by different research efforts following different design patterns. The goal is to achieve interoperability among these packages by overcoming the challenges caused by the different communication patterns and software design of each of these packages. A chemistry algorithm is hard to develop as well as being a time consuming process; integration of large quantum chemistry packages will allow resource sharing and thus avoid reinvention of the wheel. Creating connections between these incompatible packages is the major motivation of the proposed work. This interoperability is achieved by bringing the benefits of Component Based Software Engineering through a plug-and-play component framework called Common Component Architecture (CCA). In this thesis, I present a strategy and process used for interfacing two widely used and important computational chemistry methodologies: Quantum Mechanics and Molecular Mechanics. To show the feasibility of the proposed approach the Tuning and Analysis Utility (TAU) has been coupled with NWChem code and its CCA components Results show that the overhead is negligible when compared to the ease and potential of organizing and coping with large-scale software applications

    Tackling component interoperability in quantum chemistry software

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    The Common Component Architecture (CCA) offers an environment that allows scientific packages to dynamically interact with each other through components. Conceptually, a computation can be constructed with plugand- play components from any componentized scientific package; however, providing such plug-and-play components from scientific packages requires more than componentizing functions/subroutines of interest, especially for large-scale scientific packages with a long development history. In this paper, we present our efforts to construct components for the integral evaluation - a fundamental sub-problem of quantum chemistry computations - that conform to the CCA specification. The goal is to enable fine-grained interoperability between three quantum chemistry packages, GAMESS, NWChem, and MPQC, via CCA integral components. The structures of these packages are quite different and require different approaches to construct and exploit CCA components. We focus on one of the three packages, GAMESS, delineating the structure of the integral computation in GAMESS, followed by our approaches to its component development. Then we use GAMESS as the driver to interoperate with integral components from another package, MPQC, and discuss the possible solutions for interoperability problems along with preliminary results

    Towards a novel framework for the assessment of enterprise application integration packages

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    In addressing enterprise integration problems, a diversity of technologies such as CORBA and XML were promoted, yet no single integration technology solves all integration problems. As a result, a new generation of software called Enterprise Application Integration (EAI) is emerging to addresses many integration problems by combining a diversity of integration technologies (e.g. message brokers, adapters, XML). Since EAI is a new research area, there is an absence of literature discussing issues like its adoption, evaluation and implementation. This paper, examines the application of two frameworks for the evaluation of EAI packages in the practical arena. In doing so, the authors use case study strategy to investigate integration issues. Empirical data derived from the case study suggest additions to the two evaluation frameworks. Therefore, the authors revised and extend previous works by proposing a novel evaluation framework for the assessment of EAI packages. The proposed framework makes novel contribution at two levels. First, at the conceptual level, as it incorporates criteria identified separately in previous studies as evaluation criteria. The proposed framework can be used as a decision-making tool and, supports management when taking decisions regarding the adoption of EAI. Additionally, it can be used by researchers to analyse and understand the capabilities o

    ERP System Implementation At A Small Engineering Company: Size Does Matter

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    This case regards a company pseudonymously referred to as Johnson Precision Instruments, Inc, that, faced with Y2K compliance, decided to deal with it by adopting Oracle’s ERP solution, Oracle Applications. As recently as the mid to late nineteen eighties, traditional business applications comprising an organization's information infrastructure used data that either resided in proprietary file structures or was easily represented by the relational database model, in either event resulting in an ever proliferating set of non-integrated, heterogeneous systems.  In today’s business climate, access to information is key to competitive advantage, but both data and IT architectures have become increasingly complex, so a single system model is currently deemed desirable to reduce or eliminate the deleterious effects associated with the proliferation phenomenon.  This single system model (that would serendipitously solve as Johnson Precision Instruments,  Inc.'s  (JPII) Y2K problem as well) is typically embodied in the implementation of the Enterprise Resource Planning (ERP) process, but this solution carries it's own costs and risks as this case makes clear

    A comprehensive review of the enterprise systems research

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    (WP 12/04 Clave pdf) Enterprise systems (ES) can be considered as a novel phenomenon for the information system research and other academic fields (e.g. operations and supply chain), which has opened an immense potential and opportunities for research. Although the interest of the scholars on ES is recent, the number of publications is continuously growing since 2000. The aim of this paper is to review a sample of important contributions of the ES works published to date. To do this, the selected works have been classified in four key topics: business implications, technical issues, managerial issues, and implementation issues.Enterprise systems, Research
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