vasp-input-preparation

What problem does it solve?

Produce consistent, execution-ready VASP input trees for relaxation and single-point calculations while avoiding tool-enforced default pitfalls, improper INCAR overrides, and ambiguous output layouts that can compromise reproducibility.

Core Features & Use Cases

• Selects the appropriate preparation tool (vasp_relax_prepare for relaxations, vasp_sp_prepare for static/SP jobs) and enforces regime-specific constraints for bulk, slab, and gas systems.
• Respects built-in presets (pseudopotential family, ENCUT, EDIFF, smearing), surfaces important toggles (compute_dos, use_d3, use_dft_plus_u, enable_dipole), and reports any non-default method switches that affect interpretation.
• Validates INCAR overrides (element maps for MAGMOM/LDAUU/LDAUJ, null to remove optional keys) and prevents invalid combinations such as relax_cell=True for slab or gas regimes.
• Produces clean per-structure output layouts under a single output_root and returns a brief output contract (output_root_rel, representative directory, processed structure count, and material overrides).

Quick Start

Prepare a VASP relaxation input set for the provided structures using vasp_relax_prepare and place the execution-ready folder under the specified output_root.