{"repo":"phonix-db/auto-kappa","free":true,"listed":false,"github":"https://github.com/phonix-db/auto-kappa","clone":"git clone https://github.com/phonix-db/auto-kappa.git","description":"Automation software for calculating anharmonic phonon properties","language":"Python","stars":27,"topics":["first-principles","phonon","auto-kappa","alamode","python","automation","high-throughput","phonix","vasp"],"license":"MIT","category":"workflow-automation","readme_excerpt":"auto-kappa v1.1.3 auto-kappa is an automated framework for performing first-principles calculations of anharmonic phonon properties , including - lattice thermal conductivity , - mode-dependent phonon lifetimes , - three-phonon and four-phonon scattering , using VASP and ALAMODE . It provides a streamlined pipeline that generates input files, submits calculations, checks convergence, and post-processes results automatically. Requirements ------------- Users of auto-kappa need to install VASP and ALAMODE in advance, while the required Python libraries are installed automatically along with auto-kappa. VASP : 6.3.0 or later ALAMODE : 1.4 or 1.5 (1.5 recommended) [Optional] anphon : 1.9.9 (required for four-phonon scattering) Python : 3.9 or later Phonopy : 2.45.1 ASE : 3.26.0 Pymatgen : 2025.10.7 Spglib : 2.6.0 Custodian : 2025.5.12 --- \\ Note: The force constant file format in ALAMODE 1.4 is incompatible with that of version 1.5. Therfore, version 1.5 is recommended. Installation ------------- Follow these steps to install the package: 1. git clone https://github.com/phonix-db/auto-kappa.git 2. cd ./auto-kappa 3. sh install.sh After installation, ensure that the akrun command is available. You can view a description of the input parameters by running akrun -h . Preparation -------------- You can perform a simple calculation following the steps below. Please refer to example jobs in auto kappa/examples and the manual for details. 1. Set the VASP PP PATH environment variable so ","default_branch":null,"files":null,"tree":[],"storefront":"/r/phonix-db","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/phonix-db/auto-kappa/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}