Imeall

Imeall is a database framework written in Python for the calculation and storage of the atomistic properties of grain boundaries.

Dependencies

ASE

QUIP

Flask

peewee

Contents

• Installation
  • Manual Installation
  • Installation from Docker Image (Recommended)
  • Environment
• Imeall Package
• Models and Queries
  • Maintenance
  • Queries
  • SQL Models
  • Serialization Methods
  • SQL Database Methods
• Views
• Slabmaker
• Generators
  • Run Dynamics
  • Relaxation
• Interstitials
• Calculators
• Examples
  • query_test:
  • elastic_dipole_test:
  • dissolution_test:
  • gen_grainboundaries:
  • boundary_interstitials:
  • checkout_structures:

Indices and tables

• Index
• Module Index
• Search Page