system

Classes

YaffCell	Base class for dataclasses that should act like a JAX pytree node.
YaffSys	Base class for dataclasses that should act like a JAX pytree node.

Module Contents

class system.YaffCell(*args, **kwargs)

Bases: IMLCV.base.datastructures.MyPyTreeNode

Base class for dataclasses that should act like a JAX pytree node.

rvecs: jax.Array

static create(sp: IMLCV.base.MdEngine.SystemParams)

property nvec

property volume

class system.YaffSys(*args, **kwargs)

Bases: IMLCV.base.datastructures.MyPyTreeNode

Base class for dataclasses that should act like a JAX pytree node.

numbers: jax.Array

masses: jax.Array

pos: jax.Array

cell: YaffCell

charges: jax.Array | None = None

static create(md: IMLCV.base.MdEngine.MDEngine, tic: IMLCV.base.MdEngine.StaticMdInfo)

property natom

property sp