pyiron_atomistics.interactive.quasi_newton.Output

pyiron_atomistics.interactive.quasi_newton.Output#

class pyiron_atomistics.interactive.quasi_newton.Output(job)[source]#

Bases: ReferenceJobOutput

__init__(job)[source]#

Methods

__init__(job)

to_hdf(hdf[, group_name])

Attributes

cells

energy_pot

energy_tot

forces

index_lst

indices

positions

pressures

steps

temperatures

time

unwrapped_positions

volume