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