vasppy

Official Resources

• GitHub: https://github.com/bjmorgan/vasppy
• Documentation: https://vasppy.readthedocs.io/
• PyPI: https://pypi.org/project/vasppy/
• License: MIT License

Overview

vasppy is a Python suite for manipulating and processing VASP input and output files providing both command-line tools and a Python API for common VASP-related tasks.

Scientific domain: VASP file processing, structure manipulation Target user community: VASP users needing file manipulation tools

Capabilities (CRITICAL)

• POSCAR Manipulation: Structure file operations (scaling, rotation)
• OUTCAR Parsing: Extract energies, forces, stresses
• XDATCAR Processing: Trajectory analysis
• PROCAR Analysis: Projected band structure data
• DOSCAR Processing: DOS data extraction
• Symmetry Analysis: Space group detection

Key Strengths

• Command-line interface
• Python API
• Structure manipulation
• POTCAR management

Inputs & Outputs

• Input formats: POSCAR, OUTCAR, XDATCAR, PROCAR, DOSCAR
• Output data types: Processed data, modified structures

Installation

pip install vasppy

Verification & Sources

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: OPEN (GitHub, MIT)
• Developer: Benjamin Morgan