narupatools.lammps.computes

Defining and extracting computes from LAMMPS.

Module Attributes

KineticEnergy

Compute that calculates the kinetic energy.

Functions

AtomProperty	Create a new atom property compute.
BondLocal	Create a new local bond property compute.
LocalProperty	Create a new local property compute.

narupatools.lammps.computes.AtomProperty(lammps: narupatools.lammps._wrapper.LAMMPSWrapper, *, compute_id: str, properties: List[str], datatype: Literal[lammps.LAMMPS_DOUBLE, lammps.LAMMPS_INT]) → narupatools.lammps.computes.ComputeAtomReference[numpy.ndarray[Any, numpy.dtype[numpy.float64]]]

Create a new atom property compute.

This creates a new compute using the ‘property/atom’ style.

narupatools.lammps.computes.BondLocal(lammps: narupatools.lammps._wrapper.LAMMPSWrapper, *, compute_id: str, properties: List[str]) → narupatools.lammps.computes.ComputeReference[numpy.ndarray[Any, numpy.dtype[numpy.float64]]]

Create a new local bond property compute.

This creates a new compute using the ‘property/local’ style.

narupatools.lammps.computes.LocalProperty(lammps: narupatools.lammps._wrapper.LAMMPSWrapper, *, compute_id: str, properties: List[str]) → narupatools.lammps.computes.ComputeReference[numpy.ndarray[Any, numpy.dtype[numpy.float64]]]

Create a new local property compute.

This creates a new compute using the ‘property/local’ style.

Classes

ComputeAtomReference(lammps, *, compute_id, …)	Reference to a per-atom compute, which can be used with extract_compute or gather.
ComputeGlobalReference(lammps, *, …)	Reference to a previously defined LAMMPS global compute.
ComputeGlobalStyle(style_id, dimension)	Definition of a LAMMPS compute style.
ComputeLocalReference(lammps, *, compute_id)	Reference to a local compute.
ComputeReference()	Reference to a previously defined LAMMPS compute.