Skip to content
GitLab
  • Menu
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 152
    • Issues 152
    • List
    • Boards
    • Service Desk
    • Milestones
  • Merge requests 24
    • Merge requests 24
  • CI/CD
    • CI/CD
    • Pipelines
    • Jobs
    • Schedules
  • Deployments
    • Deployments
    • Environments
    • Releases
  • Packages & Registries
    • Packages & 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-lab
  • nomad-FAIRnomad-FAIR
  • Issues
  • #283
Closed
Open
Created Feb 19, 2020 by Lauri Himanen@himanel1Maintainer

EXCITING: Issue with method settings

Some of the methodology-related metainfo is not correctly written to the output by the exciting parser. E.g:

  • Some metainfo should be given for each species, but is currently only written for one (last?) species. This is a problem for Encyclopedia, as these settings are used to define the method hash. The problematic metainfo are:

    • x_exciting_muffin_tin_radius
    • x_exciting_muffin_tin_points
  • The following metainfo should probably be moved from section_system to section_method (or to section_basis_set, would need to consult an exciting developer):

    • x_exciting_muffin_tin_radius
    • x_exciting_muffin_tin_points
    • x_exciting_rgkmax
    • x_exciting_gkmax
    • x_exciting_lo
    • x_exciting_pw
    • x_exciting_lmaxapw
    • x_exciting_gmaxvr
    • x_exciting_number_kpoint_x
    • x_exciting_number_kpoint_y
    • x_exciting_number_kpoint_z
    • x_exciting_number_kpoints
    • x_exciting_gvector_size_x
    • x_exciting_gvector_size_y
    • x_exciting_gvector_size_z
    • x_exciting_gvector_total
    • x_exciting_smearing_type
    • x_exciting_potential_mixing
Edited Feb 26, 2020 by Cuauhtemoc Salazar
Assignee
Assign to
Time tracking