8. Prepare a VASP calculation

Status

V2 has dependency-free VASP work-directory preparation, but not yet the v1 one-call path from Structure to a complete run directory. In particular, httk-io reads POSCAR but does not write it. Supply Run/POSCAR and Run/INCAR, then prepare the remaining inputs explicitly.

from httk.workflow.vasp import VaspPreparationOptions, prepare_vasp_inputs

choices = prepare_vasp_inputs(
    VaspPreparationOptions(
        pseudopotential_library="/path/to/potpaw_PBE",
        kpoint_density=40,
    ),
    directory="Run",
)
print(choices)

This normalizes POSCAR handedness, assembles POTCAR, writes KPOINTS, and updates INCAR with recorded choices. Execution is separately available through run_vasp or the native workflow runner API.

See the workflow runner helpers in the versioned httk-workflow documentation listed by the module directory.