Skip to content
GitLab
Projects Groups Snippets
  • /
  • Help
    • Help
    • Support
    • Community forum
    • Submit feedback
    • Contribute to GitLab
  • Sign in
  • nomad-FAIR nomad-FAIR
  • Project information
    • Project information
    • Activity
    • Labels
    • Members
  • Repository
    • Repository
    • Files
    • Commits
    • Branches
    • Tags
    • Contributors
    • Graph
    • Compare
  • Issues 217
    • Issues 217
    • List
    • Boards
    • Service Desk
    • Milestones
  • Merge requests 28
    • Merge requests 28
  • CI/CD
    • CI/CD
    • Pipelines
    • Jobs
    • Schedules
  • Deployments
    • Deployments
    • Environments
    • Releases
  • Packages and registries
    • Packages and registries
    • Package Registry
    • Container Registry
    • Infrastructure Registry
  • Monitor
    • Monitor
    • Incidents
  • Analytics
    • Analytics
    • Value stream
    • CI/CD
    • Repository
  • Snippets
    • Snippets
  • Activity
  • Graph
  • Create a new issue
  • Jobs
  • Commits
  • Issue Boards
Collapse sidebar
  • nomad-labnomad-lab
  • nomad-FAIRnomad-FAIR
  • Merge requests
  • !945

DOS normalization (FHIaims, VASP, exciting)

  • Review changes

  • Download
  • Email patches
  • Plain diff
Merged Nathan Daelman requested to merge dos_normalization into develop Nov 11, 2022
  • Overview 52
  • Commits 41
  • Pipelines 18
  • Changes 9

This MR resolves #728 (closed) and #868 (closed). It is accompanied by https://github.com/nomad-coe/electronic-parsers/pull/16 on the parser side.

Basically, the DOS in FHIaims, VASP, exciting were incorrectly scaled at the parser side: they no longer lead to integer electrons when integrating over a band. Moreover, the total DOS in older FHIaims versions was off by a factor of 2 (regardless of spin). Projected DOS or bands were not affected. This MR updates the parsers and adds the new metadata entry raw_data_normalization_factor, to store the original FHIaims DOS without any correction. Up to now, this metadata only applies to FHIaims, so I could also move it to that parser's specific metadata.

Assignee
Assign to
Reviewers
Request review from
Time tracking
Source branch: dos_normalization