VASPy

Official Resources

• GitHub: https://github.com/PytLab/VASPy
• Documentation: https://vaspy.readthedocs.io/
• License: MIT License

Overview

VASPy is a Python package for manipulating VASP files with object-oriented interfaces for reading, writing, and analyzing VASP calculation data including trajectory animation support.

Scientific domain: VASP file manipulation, trajectory analysis Target user community: VASP users needing OOP-based file handling

Capabilities (CRITICAL)

• Structure Files: POSCAR/CONTCAR manipulation
• Trajectory: XDATCAR to ARC conversion
• DOS: DOSCAR analysis
• Output Parsing: OUTCAR data extraction
• Animation: Molecular dynamics visualization

Key Strengths

• Object-oriented design
• Animation file support
• Trajectory analysis
• Easy file format conversion

Inputs & Outputs

• Input formats: POSCAR, XDATCAR, DOSCAR, OUTCAR
• Output data types: Processed data, animation files (ARC)

Installation

pip install VASPy

Verification & Sources

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: OPEN (GitHub, MIT)
• Developer: PytLab