Auto-QChem
An automated workflow for generating and storing DFT calculations for organic molecules.
What is Auto-QChem?
Auto-QChem is an automated workflow tool for generating and storing Density Functional Theory (DFT) calculations for organic molecules. It streamlines the process of submitting, monitoring, and retrieving quantum chemistry computations from high-performance computing clusters, while organizing results in a structured database. The project aims to reduce manual effort and improve reproducibility in computational chemistry research.
Computational chemists, researchers, and students working with DFT calculations who need automated workflows for managing quantum chemistry data on HPC clusters.
It offers a specialized, automated pipeline that integrates with common cluster schedulers like Slurm and SGE, saving time and ensuring consistent data storage compared to manual scripting approaches.
Overview
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
Use Cases
Best For
- Automating DFT calculation workflows for organic molecules
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