{"categories":[{"label":"Database","url":"https://skillfed.io/packages/category/database/4"}],"enrichment":{"capability":"Provides database backend implementations for ASE, supporting PostgreSQL, MySQL, and LMDB for storing and retrieving atomic structure data.","skillfed_tags":["molecular-simulation","database-backend","scientific-computing"],"use_cases":["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"],"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.\n\nThe 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.","worth_installing":"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\u2014last release was 275 days ago\u2014so check whether it still supports your target database versions before committing to production use."},"id":"ase-db-backends","links":{"html":"https://skillfed.io/packages/ase-db-backends","md":"https://skillfed.io/packages/ase-db-backends.md","pypi":"https://pypi.org/project/ase-db-backends/"},"maintenance":{"status":"aging"},"meta":{"latest_release":"2025-11-12","license_spdx":null,"license_treatment":"unclear","name":"ase-db-backends","python_support":"supports_current","summary":"ASE-DB backends"},"popularity":{"monthly_downloads":122000,"position":11964,"tier":"top_15000"},"security":{"n_vulnerabilities":0},"version":"0.11.0"}