Hongyu-yu/pymatgen-io-vasp
skills/pymatgen-io-vasp/SKILL.md
Use for VASP input generation, POTCAR handling, and parsing VASP outputs (vasprun.xml, OUTCAR, OSZICAR, PROCAR, CHGCAR, LOCPOT, EIGENVAL) via pymatgen.io.vasp and input sets.
$ install --global
skillsauthnpx skillsauth add Hongyu-yu/matsci-ai-skills pymatgen-io-vaspInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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SKILL.md
- name:
- pymatgen-io-vasp
- description:
- Use for VASP input generation, POTCAR handling, and parsing VASP outputs (vasprun.xml, OUTCAR, OSZICAR, PROCAR, CHGCAR, LOCPOT, EIGENVAL) via pymatgen.io.vasp and input sets.
- short-description:
- pymatgen VASP IO
Pymatgen IO (VASP)
Overview
Pymatgen VASP IO supports input generation, standard input sets, and output parsing for VASP calculations.
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.io.vasp import Vasprun, Outcar
# your code here
When to Use This Skill
- Build VASP inputs or standardized input sets
- Parse VASP outputs for energies, structures, DOS, or band structures
Core Capabilities
1. Input Objects
- INCAR, KPOINTS, POSCAR, POTCAR builders
2. Input Sets
- MP/MIT/MVL input set presets
3. Output Parsing
Vasprun,Outcar,Oszicar,Eigenval,Procar
Quick Workflow
- Build input objects or input sets.
- Write inputs or parse outputs.
- Extract derived data and plots.
Resources
scripts/
Executable examples in the scripts/ directory:
2017-04-14-Inputs_and_Analysis_of_VASP_runs.py- VASP input setup and output analysis.
Note: POTCAR files are not bundled; confirm pseudopotential paths before use. Note: Do not execute VASP unless explicitly requested.
references/
Detailed reference material (load as needed):
references/vasp-io.md- VASP IO classes and examplesreferences/docs/pymatgen.io.vasp.md- Local API docs
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