Skip to content

Extend electronic split#26

Open
ndaelman-hu wants to merge 9 commits intodevelopfrom
extend_electronic_split
Open

Extend electronic split#26
ndaelman-hu wants to merge 9 commits intodevelopfrom
extend_electronic_split

Conversation

@ndaelman-hu
Copy link
Collaborator

  • Rework PhysicalProperty to integrate with
    • mapping parser
    • plotting
    • atoms state / orbital state
  • Modernize normalization
  • Test solid state electronic artifacts (band gap, DOS, band structure, GW)

- Correct parameter space for `get_forces` (to be continued).
- Correct type hinting
- TODO: fix functions returning dictionaries
- Fix setting `eigenvalues` reference
- Fix extraction for eigenvalues
- TODO: handle deeper structures
- TODO: look into unit bug
@ndaelman-hu ndaelman-hu self-assigned this Jul 7, 2025
@ndaelman-hu ndaelman-hu closed this Jul 7, 2025
@ndaelman-hu ndaelman-hu reopened this Jul 7, 2025
@ndaelman-hu
Copy link
Collaborator Author

connects to FAIRmat-NFDI/nomad-simulations#197

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant