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Re-add support for the Mueller kpoint scheme #2979

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Andrew-S-Rosen opened this issue May 8, 2023 · 1 comment
Open

Re-add support for the Mueller kpoint scheme #2979

Andrew-S-Rosen opened this issue May 8, 2023 · 1 comment
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feature request Request for a new feature io Input/output functionality

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@Andrew-S-Rosen
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In older versions of Pymatgen, there was a pymatgen.ext.jhu utility that would allow for generation of kpoints using the scheme from Mueller but it required access to a server (which is maybe why it was removed?).

As shown here
https://gitlab.com/muellergroup/k-pointGridGenerator there is a way to generate these kpoints without the server (but with an optional dependency). It would be a nice feature to add one day. Maybe if I discover some free time.......... logging the idea here anyway.
@shyuep
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shyuep commented May 8, 2023

Yup it was removed because the server was far too fragile. Would be happy to have it back as an optional dependency.

@janosh janosh added feature request Request for a new feature io Input/output functionality labels May 8, 2023
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@shyuep @Andrew-S-Rosen @janosh