VASP-LSP

A Language Server Protocol (LSP) implementation for VASP (Vienna Ab initio Simulation Package) input/output files.

Overview

VASP-LSP provides intelligent code editing features for VASP calculation input files:

• INCAR - Input parameters with autocomplete and validation
• POSCAR - Structure file syntax highlighting
• KPOINTS - K-point grid configuration

Features

• 📝 Autocomplete - Smart completion for INCAR tags and values
• 📖 Hover Documentation - Instant access to VASP parameter documentation
• ⚠️ Diagnostics - Real-time error detection and warnings
• ✨ Document Formatting - Format INCAR, POSCAR, and KPOINTS files
• 🔧 Quick Fixes - Automatic fixes for common issues (NEW)

Installation

pip install vasp-lsp

VSCode Extension

A VSCode extension is available in editors/vscode/. See the extension README for installation instructions.

Usage

As a standalone server

vasp-lsp --stdio

TCP mode (for debugging)

vasp-lsp --tcp --host 127.0.0.1 --port 2087

Neovim (nvim-lspconfig)

require'lspconfig'.vasp_lsp.setup{}

Features Details

Autocomplete

Provides intelligent completions for:

• INCAR parameter names
• Parameter values (enums, booleans)
• Context-aware suggestions

Hover Documentation

Hover over any INCAR parameter to see:

• Parameter description
• Valid values/range
• Default value
• Related parameters

Diagnostics

Real-time validation including:

• Unknown parameter detection
• Value type checking
• Range validation
• Parameter dependency checks
• Common configuration warnings

Document Formatting

Format your VASP input files:

• INCAR: Parameters grouped by category, aligned values
• POSCAR: Consistent coordinate precision, proper spacing
• KPOINTS: Normalized grid types, formatted k-point lists

Quick Fixes (NEW)

Automatic fixes for common issues:

• Add missing SIGMA when ISMEAR >= 0
• Add missing MAGMOM when ISPIN = 2
• Add missing LDAU parameters
• Remove conflicting NPAR/NCORE
• Fix common tag typos

Development

git clone https://github.com/newtontech/VASP-LSP.git
cd VASP-LSP
pip install -e ".[dev]"

Testing

Run tests with:

pytest --cov=src/vasp_lsp --cov-report=term-missing

To verify current coverage, run the command above and check the TOTAL line in the report. Coverage thresholds are enforced in CI (see .github/workflows/ci.yml).

Code Quality

The project maintains high code quality through:

• 100% test coverage - All code paths are tested
• Code cleanup - Dead code and unreachable branches removed
• Static analysis - Linting with Ruff
• Type hints - Full type annotations for better IDE support

License

MIT License

Acknowledgments

• Inspired by cp2k-language-server
• Built with pygls