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geometry optimization #155

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eahenle opened this issue Apr 4, 2022 · 1 comment

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eahenle commented Apr 4, 2022

this would be a really big effort, unless someone else has a Julia package that we can call out to for this

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eahenle commented Sep 19, 2022 •

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Molly.jl or DFTK.jl could do this, or could use a wrapper for QuantumESPRESSO

eahenle added the enhancement label

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