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port MPSurfaceSet from atomate(1) to pymatgen #4247

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rkingsbury opened this issue Jan 7, 2025 · 3 comments
Open

port MPSurfaceSet from atomate(1) to pymatgen #4247

rkingsbury opened this issue Jan 7, 2025 · 3 comments
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enhancement A new feature or improvement to an existing one

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@rkingsbury
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Feature Requested

The atomate repository contains an input set for surface calculations - MPSurfaceSet - whose parameters differ slightly from MVLSlabSet and appears to have been used in the adsorption workflows. The InputSet was intended to be moved to pymatgen, but it has not yet happened.

Proposed Solution

Add MPSurfaceSet to pymatgen.io.vasp.sets.py. Update the API if needed for compatibility with recent changes to VaspInputSet

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@rkingsbury rkingsbury added the enhancement A new feature or improvement to an existing one label Jan 7, 2025
@rkingsbury
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@abhardwaj73 from my group is using this in his research and has agreed to tackle this

@shyuep
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shyuep commented Jan 7, 2025

Please post this issue on the atomate Issues?

@shyuep shyuep closed this as completed Jan 7, 2025
@shyuep shyuep reopened this Jan 7, 2025
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shyuep commented Jan 7, 2025

Ok thanks.,

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@shyuep @rkingsbury