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vasprun-xml: VASP XML Analyzer

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library 1.0.4 ·python
verified Jun 28, 2026

vasprun-xml is a Python package designed for rapid analysis of VASP calculation results directly from the `vasprun.xml` file. It supports features like band gap calculation, plotting of Density of States (DOS) and band structures, generation of INCAR/POTCAR/POSCAR files, force analysis, and Kohn-Sham orbital eigenvalue analysis. The current PyPI version is 1.0.4, with active development and regular updates.

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