Octopus VSCode Extension
A VSCode extension that provides comprehensive language support for Octopus quantum chemistry computational software, featuring complete syntax highlighting, intelligent completion, real-time validation, and documentation integration.
Features
🎨 Syntax Highlighting
Complete syntax support based on official Octopus 14.1 documentation:
- Variable Assignment:
variable = expression format highlighting
- Number Support: Integers, decimals, scientific notation, complex numbers
{real, imag}
- Mathematical Expressions: sin, cos, sqrt, exp, log, erf and 50+ mathematical functions
- Predefined Constants: pi, e, angstrom, eV, rydberg, c and other physical constants
- Operators: Arithmetic (+, -, *, /, ^), comparison (==, <=, >=), logical (&&, ||, !)
- Boolean Values: yes/no, true/false, .true./.false.
- Strings: Single and double quoted strings
- Comments:
# line comments
- Include Statements:
include filename syntax
- Block Definition:
%blockname ... % syntax with pipe separator | support
📖 Intelligent Documentation Support
- Hover Tips: Display detailed information when hovering over variables
- Variable type and default values
- Section information
- Detailed descriptions
- Available options list (if any)
- Direct links to online documentation
- Documentation Navigation: One-click access to official Octopus documentation
🏷️ Inlay Hints Variable Identification
New Feature! Visually distinguish variable types through inlay hints:
- Built-in Variables: Display
[builtin], indicating official Octopus variables
- User Variables: Display
[user], indicating user-defined variables
- Smart Tips: Hover to show detailed variable information and descriptions
- Configurable Styles: Support both text labels and emoji display modes
- Flexible Control: Separately toggle display of built-in and user variables
Configuration options:
{
"octopus.inlayHints.enabled": true, // Enable/disable inlay hints
"octopus.inlayHints.showBuiltin": true, // Show built-in variable labels
"octopus.inlayHints.showUser": true, // Show user variable labels
}
⚡ Intelligent Editing Features
- Auto Completion:
- Smart variable name suggestions (758+ variables)
- Variable value option completion
- Default value recommendations
- Type-specific value suggestions
- Real-time Validation:
- Variable value type checking
- Predefined option validation
- Mathematical expression recognition
- Error underline marking
- Quick Fixes:
- Auto-correct to valid options
- Restore default values
- Smart suggestions
- Command Features:
Ctrl+Shift+P → "Show All Octopus Variables"- Right-click menu quick access
- Variable search and documentation navigation
Installation
Install from Source
Clone the repository:
git clone https://github.com/he0119/vscode-octopus.git
cd vscode-octopus
Install dependencies (if needed):
npm install
Run in debug mode:
- Open the project folder in VSCode
- Press
F5 to launch debug instance
Package and install:
npm install -g vsce
vsce package
code --install-extension octopus-0.0.1.vsix
Install from VSCode Extension Marketplace
Coming soon to VSCode Extension Marketplace
Usage
- Create Input File: Create or open
.inp files
- Enjoy Syntax Highlighting: Automatically recognize and highlight Octopus syntax
- Smart Completion: Enjoy auto-completion when typing variable names
- View Documentation: Hover over variables to see detailed information
- Input Validation: Real-time validation of variable value validity
- Quick Fixes: Use
Ctrl+. to quickly fix incorrect values
- Access Documentation: Click links in hover tips to jump to official documentation
- Variable Identification: Distinguish built-in and user variables through inlay hints
Available Commands
- Octopus: Show All Octopus Variables - List all variables supported in current version
- Octopus: Switch Octopus Version - Switch between different versions
- Octopus: Auto Detect Octopus Version - Detect version based on file content
- Octopus: Detect System Installed Octopus Version - Detect version installed in system
- Octopus: Toggle Inlay Hints Display - Enable/disable variable type identification
Example
# Calculation mode settings
CalculationMode = gs # [builtin] Ground state calculation
TheoryLevel = dft # [builtin] Density functional theory
# SCF parameter settings
MixingScheme = broyden # [builtin] Broyden mixing scheme
Mixing = 0.3 # [builtin] Mixing parameter
MaximumIter = 100 # [builtin] Maximum iterations
# User-defined parameters
MyCustomRadius = 5.0 # [user] User-defined radius
UserBoxSize = 10.0 # [user] User-defined box size
# Exchange-correlation functional
XCFunctional = lda # [builtin] LDA functional
# Grid settings
Spacing = 0.25 * angstrom # [builtin] Support mathematical expressions
BoxShape = minimum # [builtin] Minimum box shape
# System definition
%Coordinates
"H" | 0.0 | 0.0 | 0.0
"H" | 0.0 | 0.0 | 1.4 * angstrom
%
Note: The [builtin] and [user] labels shown in the example will actually appear as inlay hints next to variable names in actual usage.
Supported File Types
.inp - Octopus input files (primary)- Any file identified as
octopus language
Variable Coverage
The extension supports 758+ Octopus 14.1 variables, covering all major functional modules:
Core Calculation Settings
- CalculationMode - Calculation mode (ground state, time domain, etc.)
- TheoryLevel - Theory level (DFT, Hartree, etc.)
- XCFunctional - Exchange-correlation functional
SCF Convergence Control
- MaximumIter - Maximum SCF iterations
- ConvRelDens - Density convergence criteria
- MixingScheme - Density mixing scheme
- Mixing - Mixing parameter
Grid and Geometry
- Spacing - Grid spacing
- BoxShape - Box shape
- Radius - Spherical box radius
Time Evolution
- TDTimeStep - Time step size
- TDMaxSteps - Maximum time steps
- TDEvolutionMethod - Time evolution method
Output Control
- Output - Output content control
- OutputHow - Output format control
- OutputInterval - Output interval
And More Modules
- Atomic structure definition
- Excited state calculations
- Spectroscopy calculations
- Optimization algorithms
- Parallel computing settings
Technical Features
Real-time Validation Engine
- Type Checking: Automatically validate integer, float, logical, string types
- Option Validation: Check validity of predefined options
- Mathematical Expressions: Recognize and support complex mathematical expressions
- Combination Options: Support validation of multiple options connected with
+
Intelligent Completion System
- Context Aware: Provide appropriate completion based on variable position
- Type Matching: Provide suitable value suggestions based on variable type
- Default Value Recommendations: Smart recommendation of official default values
- Option Display: Complete display of all available options
Documentation Integration
- Online Links: Auto-generate Octopus official documentation links
- Local Cache: Variable information stored locally for fast response
- Version Sync: Based on Octopus 14.1 varinfo data
Development and Contributing
Project Structure
vscode-octopus/
├── src/
│ ├── extension.js # Main extension logic
│ ├── varinfo-14.1.json # Auto-generated variable database
│ ├── varinfo-16.2.json # Octopus 16.2 variable database
│ ├── version-detection.js # Version detection utilities
│ ├── commands/ # Command implementations
│ │ ├── autoDetectVersion.js
│ │ ├── detectSystemVersion.js
│ │ ├── showVariables.js
│ │ ├── switchVersion.js
│ │ └── toggleInlayHints.js
│ ├── providers/ # Language service providers
│ │ ├── codeActionProvider.js
│ │ ├── completionProvider.js
│ │ ├── diagnosticProvider.js
│ │ ├── hoverProvider.js
│ │ └── inlayHintsProvider.js
│ └── utils/ # Utility modules
│ ├── logger.js
│ ├── parser.js
│ ├── validator.js
│ └── versionManager.js
├── syntaxes/
│ └── octopus.tmLanguage.json # TextMate syntax file
├── tests/ # Test files and examples
└── package.json # Extension manifest
Contributing Guidelines
Welcome to submit Issues and Pull Requests!
- Bug Reports: Please provide specific input files and error descriptions
- Feature Requests: Explain needed features and use cases
- Code Contributions:
- Fork the project and create a feature branch
- Add test coverage for new features
- Ensure all tests pass
- Submit Pull Request
Changelog
See CHANGELOG.md for detailed version update information.
License
MIT License - See LICENSE file for details.
