ASEDB Library Documentation

The asedb library provides a comprehensive ORM model for storing and querying atomic simulations using SQLAlchemy and ASE (Atomic Simulation Environment). It allows efficient storage and retrieval of atomic structures and their associated calculations.

The source code can be accessed on gitlab.

Installation

The module can be installed via pip:

pip install asedb

Models Overview

The core models in the asedb library include:

• AtomsModel: Represents atomic structures.

• Element: Stores information about elements within an atomic structure.

• Calculation: Holds calculation results associated with an atomic structure.

For more information on how to use the asedb package, see the Quickstart.

Contents:

• Quickstart
• Package API
• License