ase-db-backends

What it is and what it does

ase-db-backends extends ASE with pluggable database storage options. It allows users to persist atomic structures and simulation results to PostgreSQL, MySQL, or LMDB instead of using ASE's default storage, enabling integration with existing database infrastructure and supporting collaborative or large-scale computational workflows.

The package depends on ase, numpy, and database drivers (psycopg2-binary for PostgreSQL, pymysql for MySQL, lmdb for the embedded option), plus cryptography for secure connections. It requires Python 3.10 or later and is distributed as a pure-Python wheel, making installation straightforward across platforms.

Use it for:

• Store ASE atomic structures in PostgreSQL for shared access across a research team or computing cluster
• Archive large numbers of simulation results in MySQL with structured queries for post-processing
• Use LMDB as a fast, embedded database for local caching of intermediate simulation data
• Integrate ASE workflows with existing database infrastructure in a computational chemistry pipeline
• Enable reproducible research by persisting atomic configurations and metadata to a queryable backend

Worth the install?

AI-flagged interpretation of the facts on this page — verify before relying

Provides database backend implementations for ASE, supporting PostgreSQL, MySQL, and LMDB for storing and retrieving atomic structure data.

Yes, if you need ASE to store data in a specific database system (PostgreSQL, MySQL, or LMDB) rather than ASE's default format. Install friction is low and no known vulnerabilities exist. However, verify the license terms first, and be aware that the package is aging—last release was 275 days ago—so check whether it still supports your target database versions before committing to production use.

Install

ase-db-backends on PyPI

pip install ase-db-backends

uv add ase-db-backends

poetry add ase-db-backends

Installing ase-db-backends

Before you install

Low install friction with a pure-Python wheel distribution. Maintenance status is aging—last release was 275 days ago—so expect limited active development and slower response to issues.

License in practice

License status is unclear; no SPDX identifier or raw license text is available in the package metadata. Verify the actual license terms before using in proprietary or restricted contexts.

Quickstart

pip install ase-db-backends

from ase_db_backends import PostgreSQLBackend
backend = PostgreSQLBackend(connection_string='postgresql://user:pass@localhost/asedb')

Requires Python 3.10 or later; also requires a running database server (PostgreSQL, MySQL, or LMDB) and appropriate credentials or file path.

Verify before relying

• Whether the package includes documentation or examples for configuring each backend
• Performance characteristics and scalability limits for each backend option
• Whether the package is actively maintained or in maintenance-only mode
• Compatibility with current versions of PostgreSQL, MySQL, and LMDB

Package facts

Evidence: ase_db_backends-0.11.0-py3-none-any.whl

Tags

More Database packages