code-interfaces - SKILL.md Agent Skill

name: code-interfaces description: Code Interfaces and Conversion Utilities (5 sub-skills: boltztrap-interface, ifc-analysis, phonopy-interface, vasp-qe-converter, wannier90-interface)

Code Interfaces and Conversion Utilities

Bridge between different computational materials science codes. Convert input/output formats, interface with post-processing tools, and chain workflows across QE, VASP, phonopy, BoltzTraP2, and Wannier90.

Sub-Skills

Sub-Skill	Directory	Description
VASP-QE Converter	`vasp-qe-converter/`	Convert between VASP and Quantum ESPRESSO input/output formats: POSCAR/INCAR/KPOINTS/OUTCAR to/from QE pw.x input/output
BoltzTraP2 Interface	`boltztrap-interface/`	BoltzTraP2 for Boltzmann transport: convert QE/VASP band structures, compute Seebeck, conductivity, thermal conductivity vs temperature and doping
Phonopy Interface	`phonopy-interface/`	Phonopy for lattice dynamics: generate displaced structures for QE/VASP, import forces, compute phonon bands, DOS, thermal properties, IFC analysis
Wannier90 Interface	`wannier90-interface/`	Wannier90 for maximally localized Wannier functions: QE pw2wannier90.x and VASP LWANNIER90, Wannier-interpolated bands, Berry phase, Z2 invariant

Method Decision Guide

What do you need to do?

Convert VASP inputs to QE (or vice versa)?
  --> vasp-qe-converter/

Compute thermoelectric transport properties (Seebeck, conductivity)?
  --> boltztrap-interface/

Compute phonon band structure, DOS, or thermal properties?
  --> phonopy-interface/  (for phonopy-based workflows)
  --> Also see thermal-properties/phonon/ for the full phonon skill

Compute Wannier functions, Wannier-interpolated bands, or topological invariants?
  --> wannier90-interface/
  --> Also see wannier-functions/wannier90-workflow/ for the complete QE+Wannier90 pipeline

Already have DFT results and need to post-process with an external tool?
  --> Check the specific interface sub-skill

Cross-References

Task	Primary Skill	Interface Skill
Phonon calculation from scratch	`thermal-properties/phonon/`	`phonopy-interface/` (for advanced phonopy features)
Electronic transport	`electron-phonon/electronic-transport/`	`boltztrap-interface/` (for standalone BoltzTraP2 usage)
Wannier functions	`wannier-functions/wannier90-workflow/`	`wannier90-interface/` (for format conversion and advanced features)
DFT input generation	`structure-tools/input-generation/`	`vasp-qe-converter/` (for cross-code conversion)