Skip to content

USER_GUIDE.md

Latest commit

 

History

History
185 lines (139 loc) · 3.34 KB

USER_GUIDE.md

File metadata and controls

185 lines (139 loc) · 3.34 KB
Raw

ORCA-LSP User Guide

Installation

From PyPI (Recommended)

pip install orca-lsp

From Source

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

Editor Integration

VS Code

  1. Install the LSP client extension
  2. Add to your settings.json:
{
  "lsp.languageServers": {
    "orca-lsp": {
      "command": ["orca-lsp"],
      "selector": { "language": "orca", "pattern": "**/*.inp" },
      "args": []
    }
  }
}

Neovim (nvim-lspconfig)

local lspconfig = require('lspconfig')

lspconfig.orca_lsp.setup {
  cmd = {"orca-lsp"},
  filetypes = {"orca"},
  root_dir = lspconfig.util.root_pattern(".git", "*.inp"),
}

Emacs (lsp-mode)

(lsp-register-client
 (make-lsp-client :new-connection (lsp-stdio-connection "orca-lsp")
                  :major-modes '(orca-mode)
                  :server-id 'orca-lsp))

Vim/Neovim (coc.nvim)

Add to coc-settings.json:

{
  "languageserver": {
    "orca": {
      "command": "orca-lsp",
      "filetypes": ["orca"],
      "rootPatterns": [".git", "*.inp"]
    }
  }
}

Features

Auto-Completion

Type ! and get suggestions for:

  • DFT functionals (B3LYP, PBE0, ωB97X-D, etc.)
  • Wavefunction methods (HF, MP2, CCSD(T), etc.)
  • Basis sets (def2-SVP, cc-pVTZ, 6-31G*, etc.)
  • Job types (SP, OPT, FREQ, TS, IRC, etc.)

Type % and get suggestions for:

  • Block names (maxcore, pal, method, scf, etc.)
  • Block parameters

Hover Documentation

Hover over any keyword to see:

  • Brief description
  • References (if available)
  • Usage examples

Diagnostics

Real-time error detection:

  • Unknown keywords
  • Invalid parameters
  • Missing required sections
  • Memory warnings

Quick Fixes

Automatic suggestions for:

  • Missing %maxcore block
  • Missing %pal nprocs setting

Example Input Files

Basic Optimization

! 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
*

DLPNO-CCSD(T) Single Point

! DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C SP
%maxcore 8000
%pal nprocs 8 end

* xyz 0 1
  C   1.390000   0.000000   0.000000
  C   0.695000   1.203781   0.000000
  C  -0.695000   1.203781   0.000000
  C  -1.390000   0.000000   0.000000
  C  -0.695000  -1.203781   0.000000
  C   0.695000  -1.203781   0.000000
  H   2.470000   0.000000   0.000000
  H   1.235000   2.139088   0.000000
  H  -1.235000   2.139088   0.000000
  H  -2.470000   0.000000   0.000000
  H  -1.235000  -2.139088   0.000000
  H   1.235000  -2.139088   0.000000
*

Solvation Model

! B3LYP def2-SVP OPT CPCM(Water)
%maxcore 4000
%cpcm
  epsilon 80.4
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
*

Troubleshooting

Server Not Starting

Check if ORCA-LSP is in PATH:

which orca-lsp

No Completion Suggestions

Make sure the file has .inp extension and your editor recognizes it as ORCA input.

Diagnostics Not Showing

Check your editor's LSP client logs for errors.

Getting Help