argonne-lcf

Develop, test, and extend ChemGraph -- an agentic framework for automated molecular simulations using LLMs, LangGraph, ASE, and MCP servers

Run a bash command on an ALCF compute endpoint (polaris / crux) via Globus Compute, using the wrapper script `remote-bash/remote_bash.py` in the repo. Use when the user wants to execute something on an ALCF system without going through the IRI API — typically for short interactive-style runs, env probes, or driving an existing analysis script. NOT a replacement for alcf-iri-job: this submits via Globus Compute, which queues a PBS job under the hood and waits synchronously for stdout/stderr.