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Add support for VASP files in UEP #45

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elichad opened this issue Jan 13, 2022 · 0 comments
Open

Add support for VASP files in UEP #45

elichad opened this issue Jan 13, 2022 · 0 comments
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calculator:uep enhancement New feature or request

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@elichad
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elichad commented Jan 13, 2022

The UEP code is currently CASTEP-specific, gathering information about charge and pseudopotentials from .den_fmt and .castep files. If we want to support another software, we first need to generalise the collection of this information from data files (and be careful about units).
@elichad elichad added enhancement New feature or request calculator:uep labels Apr 20, 2022
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