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VASP¶. At present, most workflows in atomate2 use the Vienna ab initio simulation package (VASP) as the density functional theory code. By default, the input sets used in atomate2 differ from the input sets used in atomate1 and are inconsistent with calculations performed in the Materials Project. The primary differences are:.

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Sumo is a Python toolkit for plotting and analysis of ab initio solid-state calculation data, built on existing Python packages from the solid-state chemistry/physics community. ... sumo-kgen: For generating VASP KPOINTS files along high-symmetry k-point paths. sumo-bandplot: For plotting publication-ready electronic band structure diagrams.

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If you run debian or ubuntu, SUMO is part of the regular distribution and can be installed like this: sudo apt- get install sumo sumo-tools sumo-doc. If you need a more up-to-date ubuntu version, it may be found in a separate ppa, which is added like this: sudo add -apt-repository ppa:sumo/stable sudo apt- get update.

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