{"categories":[{"label":"Information Analysis","url":"https://skillfed.io/packages/category/scientific-engineering-information-analysis/2"}],"enrichment":{"capability":"Parses VASP calculation output from vasprun.xml files and generates plots, eigenvalue analyses, and material property calculations including band gaps, density of states, and band structures.","skillfed_tags":["vasp-analysis","materials-science","computational-chemistry"],"use_cases":["Extract band gap values and electronic structure properties from completed VASP calculations for high-throughput screening.","Generate publication-quality density-of-states and band structure plots with color-mapped orbital contributions.","Analyze force vectors and dynamical matrices to study phonon properties and structural stability.","Parse INCAR, POTCAR, and POSCAR files for workflow automation and calculation reproducibility.","Calculate dielectric constants and polarization from VASP output for ferroelectric or optical property studies."],"what_it_does":"vasprun-xml is a Python package for extracting and analyzing results from VASP (Vienna Ab initio Simulation Package) calculations directly from the vasprun.xml output file. It wraps common post-processing tasks\u2014band gap extraction, density-of-states plotting, band structure visualization with color mapping, and eigenvalue analysis\u2014into a single interface, eliminating the need to write custom parsing code for each calculation.\n\nThe package depends on standard scientific Python libraries: numpy for numerical operations, scipy for advanced calculations, matplotlib for plotting, pandas for data handling, lxml for XML parsing, and tabulate for formatted output. It targets researchers and computational materials scientists who run VASP simulations and need quick, reproducible analysis without learning VASP's native tools or writing boilerplate parsing scripts.","worth_installing":"Yes, if you actively run VASP calculations and need quick post-processing. The package is stable (no known vulnerabilities), has low install friction, and covers common analysis tasks. However, maintenance is dormant since early 2022\u2014expect no updates for bugs or new VASP features. If you need active support or cutting-edge VASP compatibility, consider whether the feature set meets your needs before committing."},"id":"vasprun-xml","links":{"html":"https://skillfed.io/packages/vasprun-xml","md":"https://skillfed.io/packages/vasprun-xml.md","pypi":"https://pypi.org/project/vasprun-xml/"},"maintenance":{"status":"dormant"},"meta":{"latest_release":"2022-02-14","license_spdx":null,"license_treatment":"permissive","name":"vasprun-xml","python_support":"supports_current","summary":"A python package for quick analysis of vasp calculation"},"popularity":{"monthly_downloads":562960,"position":5984,"tier":"top_15000"},"security":{"n_vulnerabilities":0},"version":"1.0.4"}