pyiron.atomistics.job.interactivewrapper module

class pyiron.atomistics.job.interactivewrapper.InteractiveWrapper(project, job_name)[source]

Bases: pyiron_base.job.interactivewrapper.InteractiveWrapper

db_entry()[source]

Generate the initial database entry

Returns

db_dict

Return type

(dict)

get_final_structure()[source]

Returns:

property structure
class pyiron.atomistics.job.interactivewrapper.ReferenceJobOutput(job)[source]

Bases: object

property cells
property energy_pot
property energy_tot
property forces
property indices
property positions
property pressures
property steps
property temperatures
property time
property unwrapped_positions
property volume