autostorage#
A SQLModel/SQLAlchemy persistence layer for computational chemistry workflow data, built on top of automol. It stores molecular geometries, chemical identities, trajectories, stationary points, calculation results (energies, gradients, Hessians), and the calculations/reaction steps that connect them, as a graph of related rows in a SQLite database.
Row models extend automol’s core data models directly rather than wrapping them — GeometryRow extends automol.Geometry, IdentityRow extends automol.Identity — so any data already expressed in automol types can be persisted with no conversion step.