QMCPACK / QMCPACK/qmcpack

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

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#4,100 0 comments 0 reactions 1 assignee Claimed by @jtkrogel View on GitHub
enhancement nexus
Dominant language
C++
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403
Forks
154
Avg merge
1d 12h
Merged PRs (30d)
82

Description

**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.

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