Gaussian Mekuanent Getachew Kassaye — EthERNet

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Presentation transcript:

Gaussian Mekuanent Getachew Kassaye — EthERNet (mekuanent@hotmail.com) Dunkana Neussa Kenie – Wollega University - Ethiopia (dunkana11@yahoo.com) EthERNet e-Research Hackfest – Addis Ababa (Ethiopia)

Scientific problem area Starting point Technology stack Outline Scientific problem area Starting point Technology stack Computational and data model Implementation strategy

Gaussian software for Chemistry and Physics Scientific problem Gaussian software for Chemistry and Physics This software is used for different scientific purposes. It can generate data that can be employed for study of matter at molecular and atomic level. To mention some specific cases, it is used to study molecular interactions for example in binary liquid mixtures It can also be used to study the reactivity and stability of different important molecules at molecular and atomic level Running Gaussian requires high speed computer, i.e. High Performing Computer(s) and the calculations can not be done on ordinary computers

The description of the workflow The application is used to connect pc or laptop to HPC(High Performing Computer) for the purpose of running calculations on HPC computer Gaussian software which is used to calculate scientific data's of Chemistry or physics can be installed on the HPC. An input file of the type “input.gjf” for this software can be prepared on PC or laptop with the help of a software called GaussView and uploaded to the HPC and the HPC that contains Gaussian software runs the calculation and saves an output as “output.log” file and this output can be downloaded from the HPC to pc or laptop.

Data model The data model for the use case is very simple: input will be uploaded from the user’s laptop/desktop to the Science Gateway After the input is processed the output data will be temporarily stored in the user specific folder

High-performance computing (cloud/HPC) Computing model High-performance computing (cloud/HPC) The use case will be implemented as a “portlet” to be integrated in the Africa Grid Science Gateway

Implementation strategy 1st Milestone: Build the UI and integrate with the federated IDP 2nd Milestone: Complete the whole project 3rd Milestone: Test and Maintain the Application

Thank you! sci-gaia.eu info@sci-gaia.eu

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