Babysitter vasp-dft-calculator
VASP DFT calculation skill for electronic structure, band structures, and materials property predictions
install
source · Clone the upstream repo
git clone https://github.com/a5c-ai/babysitter
Claude Code · Install into ~/.claude/skills/
T=$(mktemp -d) && git clone --depth=1 https://github.com/a5c-ai/babysitter "$T" && mkdir -p ~/.claude/skills && cp -r "$T/library/specializations/domains/science/physics/skills/vasp-dft-calculator" ~/.claude/skills/a5c-ai-babysitter-vasp-dft-calculator && rm -rf "$T"
manifest:
library/specializations/domains/science/physics/skills/vasp-dft-calculator/SKILL.mdsource content
VASP DFT Calculator Skill
Purpose
Provide comprehensive integration with VASP for density functional theory calculations, electronic structure analysis, and materials property predictions.
Capabilities
- INCAR/POSCAR/POTCAR generation
- k-point mesh optimization
- Self-consistent field convergence management
- Band structure and DOS calculation
- Geometry optimization workflows
- Phonon calculation setup (with Phonopy)
Usage Guidelines
- Select appropriate exchange-correlation functionals
- Converge k-point mesh and energy cutoff systematically
- Use appropriate smearing methods for metals vs insulators
- Document pseudopotential versions for reproducibility
Dependencies
- VASP
- VASPKIT
- Phonopy
- pymatgen
Process Integration
- Density Functional Theory Calculations
- Material Synthesis and Characterization
- Phase Transition Investigation