ABINIT — DFT-расчёты материалов на HPC

★ 7.5 · general

abinit is a Claude Code skill that generates input files and manages DFT calculations with the ABINIT package, executing them as shell tasks on HPC clusters. It covers SCF ground-state runs, ionic and cell relaxation, DFPT phonons, GW quasiparticle corrections, and BSE optical spectra, including multi-dataset inputs that chain several calculation steps in a single file. The skill constructs the required .files file, sets energy cutoffs in Hartree, Monkhorst-Pack k-point grids, and pseudopotential paths for PAW JTH or norm-conserving PseudoDojo sets. It is intended for physicists and materials scientists who specifically need ABINIT's native DFPT, multi-dataset chaining, or GW/BSE spectroscopy workflows not readily available in other codes.