vaspy

Official Resources

• GitHub: https://github.com/arafune/vaspy
• PyPI: https://pypi.org/project/vaspy/
• License: MIT License

Overview

vaspy is a VASP pre- and post-processing system written in Python providing utilities for manipulating VASP input/output files and analyzing calculation results including WAVECAR parsing.

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

Capabilities (CRITICAL)

• File Parsing: Read/write VASP files (POSCAR, CONTCAR, OUTCAR)
• WAVECAR Analysis: Wavefunction manipulation and extraction
• Band Structure: Electronic structure analysis
• DOS: Density of states processing
• Structure Manipulation: Atomic structure operations

Key Strengths

• Comprehensive VASP file support
• WAVECAR parsing (including gamma-only)
• Python scripting interface
• Structure manipulation utilities

Inputs & Outputs

• Input formats: POSCAR, WAVECAR, OUTCAR, EIGENVAL, DOSCAR
• Output data types: Processed data, modified input files

Installation

pip install vaspy

Verification & Sources

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: OPEN (GitHub, MIT)
• Note: Different from vasppy (separate package)