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A Service Oriented Framework for Running (2)

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Fig. 2.Example of Tasklist.xml—the task definition file.
Fig. 3.Screenshot of the structure builder interface. A user can select the spacegroup symbol whose value is automatically completed
Fig. 4.Geometry optimization workflow (v1.0). This workflow contains two parts that are pipelined sequentially: the first part mainly handles the CASTEPsimulation run, while the second part handles postsimulation operations, which include property calculation, store-to-DB, and notification.
Fig. 6.Fits of equations of state to simulated results of GaN. The enteredworkflow v1.0, which only shows the curve of predicted pressure (third-orderlower pressure is 0 GPa, upper value is 50 GPa, and the required number ofsimulations is 5

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A Service Oriented Framework for Running (2)

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