pyiron.atomistics.job.interactive module¶
-
class
pyiron.atomistics.job.interactive.
GenericInteractive
(project, job_name)[source]¶ Bases:
pyiron.atomistics.job.atomistic.AtomisticGenericJob
,pyiron_base.job.interactive.InteractiveBase
-
property
current_structure
¶
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property
initial_structure
¶
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property
interactive_enforce_structure_reset
¶
-
interactive_flush
(path='interactive', include_last_step=False)[source]¶ - Parameters
path –
include_last_step –
Returns:
-
run_if_interactive
()[source]¶ For jobs which executables are available as Python library, those can also be executed with a library call instead of calling an external executable. This is usually faster than a single core python job.
-
property
structure
¶ Returns:
-
property
-
class
pyiron.atomistics.job.interactive.
GenericInteractiveOutput
(job)[source]¶ Bases:
pyiron.atomistics.job.atomistic.GenericOutput
-
property
cells
¶
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property
energy_pot
¶
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property
energy_tot
¶
-
property
forces
¶
-
property
indices
¶
-
property
positions
¶
-
property
pressures
¶
-
property
steps
¶
-
property
temperature
¶
-
property
time
¶
-
property
unwrapped_positions
¶
-
property
volume
¶
-
property