oh-my-hamgnn — HamGNN Config Generator

Generate, validate, import, and save HamGNN YAML configuration files directly from VS Code.

Development

Use TDD for behavior changes: write the failing automated test first, confirm the RED failure, implement the smallest GREEN change, then refactor while tests stay green.

Install dependencies:

npm install

Compile TypeScript:

npm run compile

Run unit tests:

npm test

Launch the extension from VS Code with F5, then run HamGNN: Open Config Generator in the Extension Development Host.

Features

• Generates Graph Data, Training, and Band Calc YAML configs.
• Shows supported element symbols for Max Atomic Orbitals / nao_max in Training, Graph Data, and Band Calc.
• Lets users compare all built-in nao_max mappings without changing form values or generated YAML.
• Saves YAML through VS Code Save As dialogs.
• Provides Browse buttons for path-like fields.
• Uses a local media/js-yaml.min.js bundle instead of a CDN.
• Adapts Webview colors to the active VS Code theme.

Marketplace scope

• The extension does not run HamGNN Python commands.
• The extension does not manage Python, Conda, training logs, or remote execution.
• The extension does not add Explorer context menu insertion actions.