SIESTA — настройка и запуск DFT-расчётов

★ 7.5 · general

siesta is a Claude Code skill that generates FDF input files and manages SIESTA DFT calculations directly from the development environment. It builds complete input files covering NAO basis sets (SZ/DZ/DZP/TZP), pseudopotentials (.psf/.psml), SCF parameters (MeshCutoff, DM.Tolerance, XC.functional PBE), and conjugate-gradient geometry relaxation, then submits jobs to HPC via shell tasks using catgo_workflow_engine. The skill is designed for linear-scaling O(N) DFT on systems of 1000+ atoms, TDDFT studies, and electron transport calculations with TranSIESTA. It requires SIESTA to be installed on the target HPC cluster and pseudopotential files available for every element in the structure.