To tackle the computational challenges and ensure reproducibility, ChemOS 2.0 embraces the integration of the AiiDA software package . AiiDA plays a critical role in automating data transfers between the user's local environment and the high-performance supercomputing cluster. By utilizing the SSH protocol, AiiDA submits calculations to a SLURM queue, retrieves outputs, and stores the results in a centralized database. It also resolves relevant dependencies between the different steps, helping to properly schedule their execution. To ensure reproducibility, AiiDA stores the data and metadata for each step of the workflow in the simulation database and provides Python bindings to ease the query. Additionally, AiiDA is prepared for distributed computing, enabling efficient utilization of computational resources. As a result, lightweight operations such as 3D molecular structure generation can be performed locally, while computationally intensive tasks utilizing packages like ORCA and xtb can be executed on our high-performance supercomputing cluster.