pyiron.gpaw.pyiron_ase module¶
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class
pyiron.gpaw.pyiron_ase.
AseAdapter
(ham, fast_mode=False)[source]¶ Bases:
object
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property
communicator
¶
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get_center_of_mass
(scaled=False)[source]¶ Get the center of mass.
If scaled=True the center of mass in scaled coordinates is returned.
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has
(name)[source]¶ Check for existence of array.
name must be one of: ‘tags’, ‘momenta’, ‘masses’, ‘initial_magmoms’, ‘initial_charges’.
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new_array
(name, a, dtype=None, shape=None)[source]¶ Add new array.
If shape is not None, the shape of a will be checked.
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property
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class
pyiron.gpaw.pyiron_ase.
AseJob
(project, job_name)[source]¶ Bases:
pyiron.base.job.interactive.InteractiveBase
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from_hdf
(hdf=None, group_name=None)[source]¶ Restore the InteractiveBase object in the HDF5 File
- Parameters
hdf (ProjectHDFio) – HDF5 group object - optional
group_name (str) – HDF5 subgroup name - optional
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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.
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property
structure
¶
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to_hdf
(hdf=None, group_name=None)[source]¶ Store the InteractiveBase object in the HDF5 File
- Parameters
hdf (ProjectHDFio) – HDF5 group object - optional
group_name (str) – HDF5 subgroup name - optional
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