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HPC Projects

Overview​

This umbrella page covers two related projects focused on SLU's high-performance computing resources.

eARM Pipeline: Standing up the eARM molecular modeling workflow on SLU's HPC cluster. The eARM pipeline is a computational framework that screens rhodopsin-like photoreceptors for fluorescent mutants, chaining together multiple molecular modeling and simulation tools coordinated by pyARM.

HPC RAG Agent Chatbot: Developing an AI-powered chatbot using Retrieval-Augmented Generation (RAG) to assist researchers in interacting with SLU's HPC resources, including integration with HPC documentation, schedulers, and real-time system data.

Note: This project is currently stable with no active team.

Information​

  • Source Code (eARM Pipeline): https://github.com/oss-slu/earm_pipeline git
  • Source Code (RAG Chatbot): https://github.com/oss-slu/hpc_rag_agent_chatbot git
  • Client: SLU HPC Systems Team / eARM Scientific Community
  • Track: Client-driven Product
  • Current Tech Lead: No active team
  • Developers:
    • Vani Walvekar (alumni, prior tech lead) github
    • Atiqullah Asghari (alumni) github
    • Ralph Federi Tan (alumni) github
  • Start Date: Aug, 2025
  • Technologies Used: Python (pyARM), GROMACS, Molcas, SLURM, RAG/NLP, Conda
  • Type: Scientific Workflow / AI Assistant
  • License: MIT

Technical Information​

Development Priorities​

  • Configure and deploy pyARM-based workflows on SLU's HPC cluster
  • Develop and refine the RAG chatbot for HPC resource assistance
  • Install and manage dependencies (GROMACS, Molcas, Modeller, pdb2pqr, Dowser)
  • Automate job execution with SLURM + cron
  • Provide reproducible modulefiles and configuration for cluster users

Get Involved​

If you would like to contribute to these projects, please visit our GitHub pages to create your own issues or pull requests: