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chemlab.core.rst

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chemlab.core

This package contains general functions and the most basic data containers such as Atom, Molecule and System. Plus some utility functions to create and edit common Systems.

The Atom class

chemlab.core.Atom

The Molecule class

chemlab.core.Molecule

The System class

chemlab.core.System

Routines to manipulate Systems

chemlab.core.subsystem_from_molecules

chemlab.core.subsystem_from_atoms

chemlab.core.merge_systems

Routines to create Systems

chemlab.core.crystal

chemlab.core.random_lattice_box