SimAgent

This project is an implementation of Parsl in LangChain/LangGraph tool calling to the computing resource, such as GPU clusters and high performance computing platform. The examples were tested with the molecular dynamics simulation using OpenMM and the large language model (LLM) using gpt-4o-mini from OpenAI.

Environment Setup

The base conda environment can be set up with the yaml file.

conda env create -f env.yml

The main dependencies are LangGraph for the LLM agent framework and OpenMM for the molecular simulation.

Getting Started

The test run with a local PDB file can be run with

python examples/local_pdb.py

The Polaris run is set up with

python examples/polaris_run.py

Citations