Construction and efficient execution of computational chemistry workflows.
* Automation of quantum chemistry simulations for scientists * Input generation, molecular manipulation, tasks execution and data extraction for quantum chemistry simulations * Interoperable between different quantum chemistry software This library tackles the construction and efficient execution of computational chemistry workflows. This allows researchers to use massively parallel compute environments in an easy manner and focus on interpretation of scientific data rather than on tedious job submission procedures and manual data processing.
QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry