structure_converter

This script converts between different structure file formats supported by pymatgen. Supports automatic format detection and batch conversion.

Skills
Scientific
1

What it does and how to use it

A skill that teaches Claude Code to do scientific tasks well. It is packaged knowledge the model uses whenever it is relevant.

Install the skill (command above).
In Claude Code, describe what you need - the skill turns on by itself when the context fits.
No commands to memorize: you talk in plain language and the skill does the rest.

Install (Claude Code)

mkdir -p .claude/skills/structure-converter && curl -fsSL https://doutorai.pt/data/lib/skills__structure-converter.md -o .claude/skills/structure-converter/SKILL.md

Paste this command into the terminal, in your project folder, and the component installs automatically.

Content

#!/usr/bin/env python3
"""
Structure file format converter using pymatgen.

This script converts between different structure file formats supported by pymatgen.
Supports automatic format detection and batch conversion.

Usage:
    python structure_converter.py input_file output_file
    python structure_converter.py input_file --format cif
    python structure_converter.py *.cif --output-dir ./converted --format poscar

Examples:
    python structure_converter.py POSCAR structure.cif
    python structure_converter.py structure.cif --format json
    python structure_converter.py *.vasp --output

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