Replaces manual parsing of VASP XML and OUTCAR files for materials science research. Automates the extraction of band structures, density of states, and geometric optimizations via a high-level Python API.
Tech Stack
PythonChemistry & Materials
Why VASPy?
• Lightweight and dependency-efficient
• Direct integration with NumPy
• Comprehensive VASP file support
Limitations
• Limited to VASP software
• Command-line focused
• Basic visualization capabilities
2/14/2026
Last Update
97
Forks
10
Issues
MIT
License
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