dft-abacus

name	dft-abacus
description	Route ABACUS requests to task-specific subskills based on user intent. Use when the user asks for any ABACUS DFT calculation and you need to determine whether the task is SCF, relaxation, MD, or electronic analysis.
compatibility	Requires a user-provided structure, compatible pseudopotentials/orbital files, and runnable ABACUS environment.
license	GPL-3.0-only
catalog-hidden	true
metadata	{"author":"qqgu","version":"0.2.0","repository":"https://github.com/deepmodeling/abacus-develop"}

DFT with ABACUS

ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is an open-source DFT code supporting both PW (plane-wave) and LCAO (linear combination of atomic orbitals / numerical atomic orbital) basis sets. It is developed by the DeepModeling community and is tightly integrated with the DeePMD / NEP / dpdata ecosystem.

Routing

User intent	Subskill
Single-point / total energy	dft-abacus/static
Relaxation (ion / cell)	dft-abacus/relax (planned)
Molecular dynamics	dft-abacus/md (planned)
Band / DOS / electronic	dft-abacus/electronic (planned)

Key differentiators from other DFT codes

• LCAO basis with numerical atomic orbitals: smaller basis size than plane-wave for large systems, but requires orbital files per element.
• PW basis mode: uses basis_type pw, behaves like QE.
• Native dpdata output support via out_level ie for NEP/DeePMD training data generation.
• Three-file input convention: INPUT, STRU, KPT (not a single input file like QE or CP2K).