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Consider interface with LOBSTER #23

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ajjackson opened this issue Jul 5, 2019 · 1 comment
Open

Consider interface with LOBSTER #23

ajjackson opened this issue Jul 5, 2019 · 1 comment

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@ajjackson
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Currently Galore relies on the inbuilt orbital assignment of supported DFT codes, which may not be the best approach. The LOBSTER code can also be used to generate an alternative PDOS assignment; it would be worth evaluating if this is helpful for PES simulation.
@ajjackson
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As pointed out in #28 , there is already an interface between LOBSTER and Pymatgen that could be used to facilitate this.

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@ajjackson