castep-seeding

Generate castep seed files

Development track

• Dec 23, 2024: First version of design is done. Based around traits RootJob, SeedFolder, CellBuilding and ParamBuilding. Data struct of CastepParams is imported from castep-cell-io, but the code design of it needs to be rewritten from Vec<Enum> type to a full field struct with defaults.

• Parameter keyword sections

  • General parameters
  • Units
  • Exchange-correlation parameters
  • Pseudopotentials
  • Basis set parameters
  • Electronic parameters (partially completed)
  • Electronic minimization parameters
  • Density mixing parameters
  • Population analysis
  • Geometry optimization parameters
  • Band structure parameters
  • Molecular dynamics
  • Optics
  • Transition state search
  • Phonon parameters
  • Electric field parameters
  • NMR parameters
  • Excitation energies parameters
  • Solvation energy parameters