Hongyu-yu/pymatgen-electronic-structure
skills/pymatgen-electronic-structure/SKILL.md
Use for electronic structure analysis with pymatgen.electronic_structure: DOS, band structures, COHP/COOP, and plotting utilities.
$ install --global
skillsauthnpx skillsauth add Hongyu-yu/matsci-ai-skills pymatgen-electronic-structureInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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SKILL.md
- name:
- pymatgen-electronic-structure
- description:
- Use for electronic structure analysis with pymatgen.electronic_structure: DOS, band structures, COHP/COOP, and plotting utilities.
- short-description:
- pymatgen electronic structure
Pymatgen Electronic Structure
Overview
Pymatgen electronic structure utilities handle band structures, DOS, and COHP/COOP data, plus plotting helpers for common DFT outputs.
Required Python Environment
Ensure pymatgen is installed in your Python environment:
pip install pymatgen
# or
conda install -c conda-forge pymatgen
Example usage pattern:
from pymatgen.electronic_structure.dos import Dos
from pymatgen.electronic_structure.bandstructure import BandStructure
# your code here
When to Use This Skill
- Band structure or DOS analysis
- COHP/COOP analysis (often from LOBSTER)
- Plotting electronic structure results
Core Capabilities
1. Output Parsing
- Parse
vasprun.xml/BSVasprunor other output objects
2. Band Structure and DOS
- Band structure and DOS objects
- Plotting utilities for publication-ready figures
3. COHP/COOP
- COHP/COOP data handling and plotting
Quick Workflow
- Parse output files into band structure/DOS/COHP objects.
- Select projection or spin settings as needed.
- Generate plots or export data.
Resources
scripts/
Executable examples in the scripts/ directory:
2013-01-01-Plotting_the_electronic_structure_of_Fe.py- Electronic structure plotting for Fe.2017-09-03-Analyze_and_plot_band_structures.py- Band structure analysis and plotting.2018-03-14-Plotting_COHP_from_LOBSTER.py- COHP plotting from LOBSTER outputs.2020-07-15-How_to_plot_a_Fermi_surface_with_Boltztrap_-_notest.py- Fermi surface plotting with BoltzTraP (example).
references/
Detailed reference material (load as needed):
references/electronic-structure.md- Key classes and examplesreferences/docs/- Local API docs forpymatgen.electronic_structure
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