valyte 0.24.0

A comprehensive CLI tool for VASP pre-processing (Supercells, K-points) and post-processing (DOS, Band Structure plotting)

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

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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-data to export raw data for custom post-processing.
• Vector output — --format pdf|svg|png writes 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.

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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 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 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

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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.

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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

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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.

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License

This project is licensed under the MIT License.

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Built by Nikhil Singh