Welcome to abcd’s documentation!

Goal:

  • easy installation (docker support)

  • easy to use (python classes for notebooks and command line for scripts)

  • secure (api instead of direct db access, https)

  • flexible (server-client application, flask blueprints)

  • scalable database (nosql like mongodb)

Quick start/Basic usage

Installation:

python setup.py install

usage:

with ABCD(url='http://localhost:5000/api') as db:
    results = db.search('formula=Fe3O1;elements=[Fe,*];n_atoms=10,pbc;metadata.collection=iron')
    local_db = [db.get_atoms(id) for id in results]

Indices and tables