Sample.sample¶

Sample.sample(shift=[0, 0, 0], np=0, is_pbc=True, is_broken=False, is_parallel=True)¶

This function runs all enabled sampling routines. The output is stored in form of pickle files for later calculation using methods provided in the package.

Note that the sampling should be run on a cluster due to a high time and resource consumption.

Parameters:

shiftlist, optional: Vector for translating atoms in nm
npinteger, optional: Number of cores to use
is_pbcbool, optional: True to apply periodic boundary conditions
is_brokenbool, optional: True to check for broken molecules during sampling
is_parallelbool, optional: True to run parallelized sampling