ORCA LSP

Language Server Protocol implementation for ORCA quantum chemistry software.

Features

• Syntax Highlighting: Full support for ORCA input file syntax
• Auto-completion:
  • Methods (DFT functionals, wavefunction methods)
  • Basis sets (Pople, Karlsruhe, Dunning)
  • Job types (SP, OPT, FREQ, etc.)
  • %blocks (%maxcore, %pal, %method, etc.)
• Diagnostics:
  • Invalid keyword detection
  • Parameter validation
  • Missing required sections
  • Memory and parallelization warnings
• Hover Documentation: Context-aware documentation for keywords
• Quick Fixes: Automatic suggestions for common errors

Installation

pip install orca-lsp

Usage

As a Language Server

orca-lsp

The server communicates via stdin/stdout following the Language Server Protocol.

Supported Input Format

! B3LYP def2-TZVP OPT FREQ
%maxcore 4000
%pal nprocs 4 end

* xyz 0 1
  O   0.000000   0.000000   0.000000
  H   0.757160   0.586260   0.000000
  H  -0.757160   0.586260   0.000000
*

Development

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

Running Tests

pytest

License

MIT