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Support new QE7.1 keywords and DFT+U specification in Nexus #4100

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prckent opened this issue Jul 6, 2022 · 0 comments
Open

Support new QE7.1 keywords and DFT+U specification in Nexus #4100

prckent opened this issue Jul 6, 2022 · 0 comments
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@jtkrogel
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@prckent
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prckent commented Jul 6, 2022

Is your feature request related to a problem? Please describe.

QE7.1 changed how DFT+U is specified. This requires updates to Nexus to use and some strategy devised for use of older and newer versions.

Describe the solution you'd like

One including an error trap of mismatched options and versions, or an automatic upconversion if the implementations are compatible.

Describe alternatives you've considered
None

Additional context

Would be ideal for next release but analysis needs to be done on how much work this is.
@prckent prckent added this to the v3.15.0 Release milestone Jul 6, 2022
@ye-luo ye-luo modified the milestones: v3.15.0 Release, On Deck Jan 23, 2023
@prckent prckent removed this from the On Deck milestone Feb 14, 2024
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