VASPsum for VS Code

Comprehensive syntax highlighting, tooltips, auto-completion, summarization and visualization for VASP (Vienna Ab initio Simulation Package) input and output files.

Features

Syntax Highlighting

Full syntax highlighting for all major VASP file types:

• Input Files: INCAR, POSCAR, KPOINTS
• Structure Files: POSCAR, CONTCAR, XDATCAR
• Charge/Potential Files: CHGCAR, CHG, LOCPOT, ELFCAR, PARCHG, AECCAR0/1/2
• Output Files: OUTCAR, OSZICAR, DOSCAR, EIGENVAL, PROCAR, IBZKPT, PCDAT

Hover Tooltips

Hover over any INCAR/OUTCAR parameter to see:

• Parameter description
• Type information
• Default values
• Allowed values
• Direct link to official VASP Wiki

Auto-completion

IntelliSense auto-completion for INCAR parameters with:

• Smart snippets for boolean parameters (.TRUE./.FALSE.)
• Value suggestions for enumerated parameters
• Full documentation in completion items

OUTCAR Navigation

Use the document outline (Ctrl+Shift+O) to navigate OUTCAR sections:

• Iteration steps
• Energy sections
• Force and stress tensors
• Convergence information

System Info Command

Debug and support tool accessible via Command Palette:

• Command: VASP: Show System Info
• Displays extension, VS Code, and system information
• Detects VASP installation and environment variables
• Shows Python/ASE/pymatgen versions
• One-click copy to clipboard for sharing

VASPsum - Unified Summary & Visualization

The main feature of this extension is the VASPsum command that provides a comprehensive view of your VASP calculation:

• Command: VASPsum: Show Structure & Summary
• Shortcut: Ctrl+Shift+V (Windows/Linux) / Cmd+Shift+V (Mac)
• CodeLens: Click the "VASPsum" link at the top of any VASP file

Structure Visualization (3Dmol.js)

When POSCAR or CONTCAR is present:

• Interactive 3D rotation, zoom, and pan
• Element-colored atoms using CPK color scheme
• Unit cell box display (toggle on/off)
• Switch between sphere and stick visualization styles
• Atom labels toggle
• Unit cell repetition: Expand the view in a, b, c directions (1-10x)
• Constrained atom markers: Atoms with selective dynamics constraints (F flags) are shown with:
  • Slight transparency (0.9 opacity)
  • Red 3D marker (X in XY plane + vertical line) visible from all angles
• Theme-adaptive colors: Background and unit cell lines automatically match your VS Code theme (light/dark)

Calculation Summary

When vasprun.xml is present:

• Total energy and energy per atom
• Fermi energy
• Convergence status (checks if relaxation completed before NSW steps)
• Maximum force and pressure
• Stress tensor (collapsible)
• Atomic forces table (collapsible, highlights forces > 0.05 eV/Å)
• Calculation parameters: XC functional, ENCUT, k-points, ISPIN, IBRION, NSW, EDIFF, EDIFFG

Relaxation Progress Viewer

For geometry optimizations (multiple ionic steps):

• Energy vs. ionic step graph (Chart.js)
• Interactive slider to step through the relaxation
• Red dot on graph shows current step
• Energy and max force display for selected step
• Live structure update: 3D viewer updates atom positions as you move the slider
• Constraint markers are preserved during playback

Supported File Types

Input Files

Output Files

Volumetric Data Files

Trajectory Files

Installation

From Release (Recommended)

1. Download the latest .vsix file from Releases
2. Install in VS Code:

   code --install-extension vaspsum-1.1.0.vsix
   

Or install directly via command line:

curl -LO https://github.com/jkitchin/vscode-vaspsum/releases/download/v1.1.0/vaspsum-1.1.0.vsix
code --install-extension vaspsum-1.1.0.vsix

From Source

git clone https://github.com/jkitchin/vscode-vaspsum.git
cd vscode-vaspsum
make install

Usage

Basic Usage

1. Open any VASP file (INCAR, POSCAR, CHGCAR, etc.)
2. The file will automatically be recognized and highlighted
3. Hover over parameters to see documentation
4. Use Ctrl+Space for auto-completion in INCAR files

VASPsum - View Calculation Summary

Three ways to open the VASPsum panel:

1. CodeLens: Click the "VASPsum: Structure + Summary" link at the top of any VASP file
2. Keyboard: Press Ctrl+Shift+V (Windows/Linux) or Cmd+Shift+V (Mac)
3. Command Palette: Run "VASPsum: Show Structure & Summary"

The panel automatically detects available files in the directory:

• Shows 3D structure if POSCAR or CONTCAR exists
• Shows calculation summary if vasprun.xml exists
• Shows relaxation viewer with slider if multiple ionic steps

Open VASP Wiki

1. Place cursor on a parameter name
2. Open Command Palette (Ctrl+Shift+P)
3. Run "VASP: Open Wiki Documentation"

System Info (Debugging)

1. Open Command Palette (Ctrl+Shift+P)
2. Run "VASP: Show System Info"
3. Click "Copy All to Clipboard" to share for support

The System Info panel shows:

• Extension and VS Code versions
• Operating system details
• VASP environment variables (VASP_PP_PATH, VASP_COMMAND, etc.)
• VASP executable locations
• POTCAR directory detection
• Python/ASE/pymatgen versions

OUTCAR Navigation

1. Open an OUTCAR file
2. Press Ctrl+Shift+O to open the outline
3. Click on sections to jump directly:
   • Iteration 1, 2, 3...
   • Free Energy
   • Total Force
   • Stress Tensor
   • Converged!

Supported Parameters

Over 200 VASP parameters are documented with full descriptions:

Screenshots

Syntax Highlighting

INCAR files are colorized by parameter category:

Hover Tooltips

Hover over any parameter to see documentation:

Auto-completion

Type to get suggestions with documentation:

Commands

Contributing

Contributions are welcome!

• Report issues and feature requests at the GitHub repository
• We also consider pull requests

License

MIT

Links

• VASP Official Site
• VASP Wiki
• GitHub Repository