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Valyte

Publication-quality VASP pre- and post-processing from a single CLI.

Valyte turns raw VASP output into clean, publication-ready plots and analysis — band structures, density of states, effective masses, convergence diagnostics, and more — all from one command-line tool.

What can Valyte do?

Pre-processing

Set up VASP calculations with minimal effort:

Command Description
valyte supercell Generate supercells from POSCAR files
valyte kpt Interactive KPOINTS generation (Monkhorst-Pack / Gamma)
valyte band kpt-gen Automatic high-symmetry k-path (Bradley–Cracknell by default)
valyte potcar Generate POTCAR from POSCAR species

Post-processing

Generate publication-quality analysis and figures:

Command Description
valyte dos Total and projected DOS with orbital resolution and gradient fills
valyte band Color-coded band structure with VBM aligned to 0 eV
valyte band --tricolor Orbital-resolved tricolor band structure
valyte band --spin-resolved Spin-polarized plot — spin-up and spin-down channels
valyte band --spin-texture Non-collinear spin texture — bands colored by Sₓ, Sᵧ, or S_z
valyte ipr Inverse Participation Ratio from PROCAR
valyte effmass Carrier effective masses at VBM/CBM from parabolic fitting
valyte converge Ionic and SCF convergence monitor with multi-panel plots

DOS Plot Example Band Structure Example

Left: Orbital-resolved density of states with gradient fills. Right: Color-coded band structure with VBM at 0 eV.

Quick start

pip install valyte

Then, from a directory containing your VASP output:

valyte dos                      # Plot density of states
valyte band                     # Plot band structure
valyte converge --forces        # Check relaxation convergence

→ Getting Started guide for a complete walkthrough.

Explore the documentation

  • Getting Started

    Installation, prerequisites, and your first plot in under two minutes.

    Get started

  • Band Structure

    Standard, tricolor, spin-resolved, and spin-texture band plots.

    Band modes

  • Density of States

    Total and projected DOS with orbital resolution and gradient fills.

    DOS plotting

  • Effective Mass

    Carrier effective masses from parabolic fitting at VBM/CBM.

    Effective mass

  • Convergence

    Multi-panel convergence monitoring for relaxations and SCF.

    Convergence

  • CLI Reference

    Every command and flag in one searchable page.

    CLI reference