Unifiedkappa-phonopy

Official Resources

• Source Repository: https://github.com/yimavxia/Unifiedkappa-phonopy
• License: See repository

Overview

Unifiedkappa-phonopy is a set of scripts and a modified phonopy-related workflow for analyzing lattice thermal conductivity, including separating diagonal and off-diagonal contributions. It is typically used in conjunction with phonon-BTE solvers (e.g., ShengBTE) and phonon workflow data.

Scientific domain: Phonon transport analysis, lattice thermal conductivity
Target user community: Researchers analyzing phonon thermal conductivity beyond standard diagonal approximations

Theoretical Methods

• Post-processing/analysis of phonon thermal transport quantities
• Decomposition of thermal conductivity contributions (as implemented)

Capabilities (CRITICAL)

• Analysis workflows for thermal conductivity contributions
• Utilities supporting data preparation and interpretation for phonon transport studies

Inputs & Outputs

• Input formats: Data products from phonon workflows (see repository documentation)
• Output data types: Thermal conductivity decompositions and tabulated results

Interfaces & Ecosystem

• Typically used with phonopy/phono3py and phonon-BTE workflows

Limitations & Known Constraints

• Intended as an analysis layer; requires upstream phonon calculations.

Verification & Sources

Primary sources:

1. Source repository: https://github.com/yimavxia/Unifiedkappa-phonopy

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: PUBLIC