airsspy.build#

Module for building the random cell

Module Contents#

Classes#

Buildcell

File based inteface to the buildcell program which is part of Ab inito Radnom Structure Searhcing (AIRSS) package

API#

class airsspy.build.Buildcell(atoms: Union[airsspy.seed.SeedAtoms, ase.atoms.Atoms])[source]#

File based inteface to the buildcell program which is part of Ab inito Radnom Structure Searhcing (AIRSS) package

Initialization

Initialise an Buildcell object

generate(timeout: int = 10, write_cell: Optional[str] = None) → ase.atoms.Atoms[source]#

Generate a random atom based on a template timeout: time to wait for buildcell binary write_seed : Name of the output cell to be written

write_seed(seedname: str) → None[source]#

Write the seed for buildcell to the disk

gen_and_view(viewer: Optional[str] = None, wrap: bool = False, timeout: int = 20) → None[source]#

Geneate one and view with viewer immediately. Wrap if needed.