soprano.collection.generate.airss

Bindings for AIRSS Buildcell program for random structure generation

Functions

airssGen(input_file[, n, buildcell_command, ...])

Generator function binding to AIRSS' Buildcell.

soprano.collection.generate.airss.airssGen(input_file, n=100, buildcell_command='buildcell', buildcell_path=None, clone_calc=True)

Generator function binding to AIRSS’ Buildcell.

This function searches for a buildcell executable and uses it to generate multiple new Atoms structures for a collection.

Args:

input_file (str or file): the .cell file with appropriate comments

specifying the details of buildcell’s

construction work.

n (int): number of structures to generate. If set to None the

generator goes on indefinitely.

buildcell_command (str): command required to call the buildcell

executable.

buildcell_path (str): path where the buildcell executable can be

found. If not present, the buildcell command

will be invoked directly (assuming the

executable is in the system PATH).

clone_calc (bool): if True, the CASTEP calculator in the input file

will be copied and attached to the new structures.

This means that for example any additional CASTEP

keywords/blocks in the input file will be carried

on to the new structures. Default is True.

Returns:

airssGenerator (generator): an iterable object that yields structures

created by buildcell.