AQME

Automated QM Environments (or AQME) is an in-house Python package from the Paton group, and is an ensemble of automated QM workflows that can be run through Jupyter Notebooks, command lines, and yaml files. Workflows include conformational sampling, post-processing of QM output files to fix errors, generation of ready-to-run QM files, and generation of semi-empirical descriptors in json and csv files (and more).

Publication is available here

Documentation can be found in the Readme here