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. No boilerplate scripts, no Jupyter notebooks, no manual formatting.
✨ Highlights
- One command, one plot —
valyte band,valyte dos,valyte converge— each produces a publication-quality figure with zero configuration. - Orbital & spin resolution — Tricolor orbital-projected bands, spin-resolved channels, and non-collinear spin textures out of the box.
- Smart pre-processing — Automatic high-symmetry k-paths (Bradley–Cracknell), supercell generation, and POTCAR handling.
- Data export — Every plot command supports
--save-datato export raw data for custom post-processing. - Vector output —
--format pdf|svg|pngwrites journal-ready figures straight from the CLI. - Beautiful defaults — Gradient fills, adaptive legends, and clean typography that look great in papers without tweaking.
📸 Gallery
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 files:
valyte dos # Plot density of states
valyte band # Plot band structure
valyte converge --forces # Check relaxation convergence
That's it. See the Getting Started guide for a complete walkthrough.
Features
Pre-processing
| Command | Description |
|---|---|
valyte supercell |
Generate supercells from POSCAR files |
valyte kpt |
Interactive or batch 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
| Command | Description |
|---|---|
valyte dos |
Total and projected DOS with orbital resolution, custom colors (--colors-file, --colors), and gradient fills |
valyte dos --panels |
Stacked per-element (or per-orbital) DOS panels |
| 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 band structure — 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 |
Installation
From PyPI (recommended)
pip install valyte
Update to the latest version
pip install --upgrade valyte
From source (for development)
git clone https://github.com/nikyadav002/Valyte-Project
cd Valyte-Project
pip install -e .
Requirements
- Python ≥ 3.8
- Dependencies (
numpy,matplotlib,pymatgen,scipy,click,seekpath) are installed automatically. - For
valyte potcar: requires pymatgen pseudopotential setup.
Documentation
📖 Full Documentation → valyte-project.readthedocs.io
The documentation site includes:
| Page | What you'll find |
|---|---|
| Getting Started | Installation, prerequisites, and your first plot |
| Band Structure | Standard, tricolor, spin-resolved, and spin-texture modes |
| Density of States | Total and projected DOS with orbital resolution |
| Effective Mass | Carrier effective masses from parabolic fitting |
| Convergence | Ionic, electronic, force, and pressure convergence |
| IPR | Wavefunction localization analysis |
| Pre-processing | Supercells, k-points, and POTCAR generation |
| CLI Reference | Every command and flag in one searchable page |
| FAQ | Common issues and troubleshooting |
Contributing
Contributions are welcome! Whether it's a bug report, feature request, or pull request — all help is appreciated.
- 🐛 Report a bug — Open an issue
- 💡 Request a feature — Open an issue
- 🔧 Submit a fix — Fork, branch, and open a pull request
See CONTRIBUTING.md for detailed guidelines.
License
This project is licensed under the MIT License.
Built by Nikhil Singh
1 maintainer
Metadata
1 maintainer
Release files for valyte 0.26.0
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