Andreas V. Copan, Kevin B. Moore III, Sarah N. Elliott, and Stephen J. Klippenstein
File system schema and interface for AutoMech
>>> conda install autofile -c auto-mechThe dual run/save filesystem is designed to distinguish species by their inchi, multiplicity, and charge. Similarly it houses unique transition states by the inchi, multipliciy, and charge of the reactants and products for the reaction that passes through it. Each of these branches will further branch off into theory specifiers and then into specific types of tasks (single points, projections, etc).
Our pytest tests serve as an example for building filesystems, see alternatively mechdriver/filesys