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]

Contents:

• Installation
  • Using docker
  • Local installation
  • Installation with remote access
• Usage
  • Command line tool
  • Python interface
• Tutorials
  • Discovery mode
  • Iron database
  • Remote access
• Development
  • Abstract classes
  • Extending frontend
  • Extending backend
  • Parsing and AST

Indices and tables

• Index

• Module Index

• Search Page