CatGo supports ABACUS input export — and we would love to collaborate (run ABACUS workflows in CatGo)

[Hello-QM]

Hi ABACUS & DeepModeling community 👋

Our group built CatGo, an AI-agent-driven workbench for computational chemistry focused on catalysis — interactive 3D structure building/editing, a visual DAG workflow editor, HPC job submission/monitoring, and a natural-language assistant in one tool.

• CatGo: https://github.com/Hello-QM/catgo-LRG
• Web app (no install): https://app.catgo-ucsd.org
• Docs: https://docs.catgo-ucsd.org
• Preprint: https://doi.org/10.26434/chemrxiv.15002984/v1

CatGo already supports generating and exporting ABACUS input files. From a structure in the viewer you can produce a complete ABACUS input set (INPUT / STRU / KPT) with:

• pw and lcao basis types
• calculation types: scf, relax, cell-relax, nscf, md
• configurable ecutwfc, automatic or explicit k-points, kspacing, and selective-dynamics / fixed-atom support

We'd love to collaborate with the ABACUS team to take this further: making ABACUS a first-class workflow execution engine inside CatGo, so users can build an ABACUS workflow (geo-opt → SCF → NSCF/DOS/band → MD …) visually, submit it to HPC, and monitor jobs live in the CatGo UI — the same experience CatGo already provides for VASP / Quantum ESPRESSO / CP2K / LAMMPS / ORCA.

We'd be glad to demo CatGo, share how the input-export and workflow layers work, and contribute upstream where it makes sense. Would the ABACUS maintainers be open to a chat about possible collaboration?

Thank you for ABACUS and for the DeepModeling ecosystem 🙏

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中文简述：我们开发了 CatGo——一个面向计算催化的 AI-agent 计算化学工作台(交互式 3D 结构编辑 + 可视化 DAG 工作流 + HPC 提交监控 + 自然语言助手)。CatGo 已支持生成与导出 ABACUS 输入文件(INPUT/STRU/KPT,pw/lcao 基组,scf/relax/cell-relax/nscf/md,可配置 ecutwfc、k 点、kspacing、固定原子等)。我们希望与 ABACUS 团队合作,进一步把 ABACUS 做成 CatGo 中的一等工作流执行引擎——可视化搭建 ABACUS 工作流、提交超算、实时监控作业,体验与 CatGo 现有的 VASP / QE / CP2K / LAMMPS / ORCA 一致。感谢 ABACUS 与 DeepModeling 社区 🙏