pymatgen-io
CommunityPymatgen IO: non-VASP file I/O toolkit.
AuthorHongyu-yu
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Non-VASP IO tasks in materials science workflows are scattered across formats and codes; this skill centralizes CIF/XYZ/Gaussian/OpenBabel IO and adapters to CP2K, QE, Q-Chem, ABINIT, LAMMPS, FEFF, NWChem, Wannier90, phonopy, ShengBTE, etc., enabling easier data exchange.
Core Features & Use Cases
- IO for CIF, XYZ, Gaussian, and adapters (ASE/OpenBabel when installed).
- Interfaces to non-VASP codes: Q-Chem, CP2K, Quantum Espresso (QE), ABINIT, LAMMPS, FEFF, NWChem, Wannier90.
- Convert external formats to pymatgen Structure or Molecule objects.
- Use cases include reading online structure data via Materials Project and converting formats for simulation pipelines.
Quick Start
Install pymatgen and begin parsing CIF/XYZ/Gaussian files with the appropriate pymatgen.io modules to obtain Structure or Molecule objects.
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 Download link: https://github.com/Hongyu-yu/matsci-ai-skills/archive/main.zip#pymatgen-io Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
Agent Skills Search Helper
Install a tiny helper to your Agent, search and equip skill from 510,000+ vetted skills library on demand.