pymatgen-io-vasp
CommunityPymatgen VASP IO: generate inputs, parse outputs
AuthorHongyu-yu
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This skill enables researchers to automate the generation of VASP input files (INCAR, KPOINTS, POSCAR, POTCAR) and to parse common VASP outputs (vasprun.xml, OUTCAR, OSZICAR, PROCAR, CHGCAR, LOCPOT, EIGENVAL) using pymatgen.io.vasp and its input sets.
Core Features & Use Cases
- Input generation: create standard inputs from a Structure using MPRelaxSet, MPStaticSet, and related VASP IO tools.
- Output parsing: read vasprun.xml and related results to extract energies, structures, DOS, and band data for analysis.
- Use Case: accelerate high-throughput workflows by automatically generating inputs and collecting results for large structure libraries.
Quick Start
Generate VASP inputs from a given structure and parse vasprun.xml using pymatgen.
Dependency Matrix
Required Modules
pymatgen
Components
scriptsreferences
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: pymatgen-io-vasp Download link: https://github.com/Hongyu-yu/matsci-ai-skills/archive/main.zip#pymatgen-io-vasp Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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