Documentation for QUASAR
QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across quantum chemistry, materials science, and molecular simulation.
Why Use QUASAR
Scope
Complete Chemistry Landscape
QUASAR is designed for the full range of atomistic research, from DFT and machine-learning potentials to molecular dynamics and adsorption simulations.
Automation
Autonomous Complex Simulation
Go beyond simple chat. QUASAR plans multi-step scientific workflows, executes calculations, and validates intermediate results automatically.
Adaptability
Modular Flexibility
Easily extend capabilities through your own models, custom tools, or prompt-time software installation to match your specific research needs.
Integrity
Traceable & Reproducible
Comprehensive context management ensures every run stays traceable through checkpoints, archives, and detailed execution logs.
Start Here
Walkthrough
Quick Tutorial
Follow a concrete first run around a silicon band-gap workflow from launch through result inspection.
Setup
Get Started
Choose Docker, Singularity, or local deployment, mount a workspace, and launch QUASAR correctly the first time.
Interface
CLI
Learn the interactive CLI, headless runs, resume behavior, cleanup commands, history browsing, and runtime checks.
Tuning
Configuration
Set models, RAG, execution rigor, task granularity, agent-specific overrides, and long-run behavior.
Results
Workspace & History
Understand where outputs live, what gets preserved, how archives are created, and how to inspect older work.
Advanced
Extending QUASAR
Learn when to install software in the prompt, when to bake it into the environment, and when system-prompt inclusion is enough versus when code changes are needed.