Skip to content

JuliaMolSim/AtomsCalculators.jl

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

26 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

AtomsCalculators

Stable Dev Build Status

This is a calculation interface for AtomsBase meant to extend the interface for calculators, for example energies, forces, and so forth. At this moment this is a preliminary version with molecular dynamics and various geometry optimizations in mid. In the future more general functionality may be added. Utility functions exist for extending functions definitions, and testing the implementations. See the documentation for details.