GPAW — DFT-расчёты квантовой химии

★ 7.5 · general

gpaw is a Claude Code skill that generates Python-based DFT calculation scripts for GPAW and submits them as shell-type tasks in CatGo workflows. It supports PW (plane-wave), LCAO, and FD (finite-difference) calculation modes, ASE-driven structural relaxation via BFGS, flexible k-point density settings, Fermi–Dirac smearing, and MPI parallelization with domain and band decomposition. The skill verifies the structure with catgo_view, creates a workflow via catgo_workflow_engine, and bundles the Python script with input files into a single task. Designed for computational chemists and materials scientists who need pure-Python DFT workflows without separate input files on HPC clusters; requires GPAW, ASE, and PAW datasets installed on the target system.