Support new QE7.1 keywords and DFT+U specification in Nexus
Open
enhancement
nexus
- Dominant language
- C++
- Stars
- 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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Assessment
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