Quantum ESPRESSO — DFT-расчёты на HPC-кластерах

★ 7.5 · general

qe is a Claude Code skill that generates input files and manages Quantum ESPRESSO (pw.x) DFT calculations on HPC clusters via CatGo. It covers SCF, ionic relaxation (relax), and full cell relaxation (vc-relax), supporting both norm-conserving and ultrasoft pseudopotentials (UPF) from the SSSP and PseudoDojo libraries. Calculations are submitted through `catgo_workflow_engine` using a shell task with the `pw.x -in relax.in` command; the built-in input template includes configurable CONTROL, SYSTEM, ELECTRONS, ATOMIC_SPECIES, CELL_PARAMETERS, and K_POINTS blocks with per-parameter guidance on cutoffs, smearing, and k-point density. The skill is the right choice when open-source plane-wave DFT is needed outside VASP — for slab models with a fixed cell, bulk structures requiring vc-relax, or workflows that hand off to ph.x for phonon post-processing.