VS Code extension for Quantum ESPRESSO input file support. Provides syntax highlighting, intelligent completions, hover documentation, and validation diagnostics for QE input files.
Features
Syntax Highlighting
Recognizes QE input file extensions: .in, .pwi, .pw
Language ID: qe-input
Intelligent Completion
Section completion: Type & to see available namelist sections (CONTROL, SYSTEM, ELECTRONS, etc.)
Variable completion: After entering a section, type a variable name to see available variables
Value completion: Type = after a variable to see allowed values/options
Card completion: Type a card name (e.g., ATOMIC_POSITIONS) followed by a space to see card options
Hover Documentation
Variable descriptions from QE documentation
Default values
Allowed ranges (where documented)
Units information
Advanced Diagnostics
Invalid options: Warns when a value is not in the allowed options list
Range violations: Warns when numeric values are outside allowed ranges
Type validation: Validates integer, real, logical, and string types
Duplicate detection: Warns when the same variable is defined multiple times in a section
Dependency validation: Warns when a variable requires another parameter to be set
Section closure checking: Warns when sections are not properly closed with /
Code Snippets
Pre-defined snippets for common namelist sections
Installation
Open VS Code
Press Ctrl+Shift+P (or Cmd+Shift+P on macOS)
Type Extensions: Install from VSIX
Select the .vsix file
Or install from the VS Code Marketplace (when published).
Usage
Open a QE input file (extension .in, .pwi, .pw) or set the language to QE Input
Type & to insert namelist sections
Type a variable name and = to see value completions
Hover over a variable for documentation
Diagnostics appear automatically for invalid values
Commands
Command
Description
QE Support: Reload QE Data
Reload the completion data from JSON files
QE Support: Check Data Status
Display current data status and statistics
Configuration
Setting
Default
Description
qeSupport.completion.enabled
true
Enable intelligent completion
qeSupport.diagnostics.enabled
true
Enable validation and diagnostics
qeSupport.hover.enabled
true
Enable hover documentation
qeSupport.dataPath
""
Custom path to QE JSON data files (leave empty for bundled data)
Supported Sections
&CONTROL - Calculation control parameters
&SYSTEM - System definition (lattice, atoms, etc.)
&ELECTRONS - Electron-related options
&IONS - Ion-related options
&CELL - Cell-related options
And more...
Data Sources
The completion and diagnostic data are derived from the Quantum ESPRESSO input documentation and curated for common workflows.
Known Issues
Some variables/options may be missing or overly strict; please report issues with example inputs
Card option validation is limited to documented options and does not interpret complex expressions
Custom data path must be an absolute path to a directory containing the JSON data files
Contributing
Issues and pull requests are welcome. When reporting data errors, please include:
