pyiron.gpaw.pyiron_ase module

class pyiron.gpaw.pyiron_ase.AseAdapter(ham)[source]

Bases: object

communicator
get_angular_momentum()[source]

Get total angular momentum with respect to the center of mass.

get_center_of_mass(scaled=False)[source]

Get the center of mass.

If scaled=True the center of mass in scaled coordinates is returned.

get_forces(md=True)[source]
get_kinetic_energy()[source]

Get the kinetic energy.

get_masses()[source]
get_momenta()[source]

Get array of momenta.

get_number_of_atoms()[source]
get_positions()[source]
get_velocities()[source]

Get array of velocities.

has(name)[source]

Check for existence of array.

name must be one of: ‘tags’, ‘momenta’, ‘masses’, ‘initial_magmoms’, ‘initial_charges’.

interactive_close()[source]
new_array(name, a, dtype=None, shape=None)[source]

Add new array.

If shape is not None, the shape of a will be checked.

set_array(name, a, dtype=None, shape=None)[source]

Update array.

If shape is not None, the shape of a will be checked. If a is None, then the array is deleted.

set_momenta(momenta, apply_constraint=True)[source]

Set momenta.

set_positions(positions)[source]
set_velocities(velocities)[source]

Set the momenta by specifying the velocities.

class pyiron.gpaw.pyiron_ase.AseJob(project, job_name)[source]

Bases: pyiron.base.job.interactive.InteractiveBase

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
interactive_cells_getter()[source]
interactive_close()[source]

Returns:

interactive_collect()[source]
interactive_energy_pot_getter()[source]
interactive_forces_getter()[source]
interactive_indices_getter()[source]
interactive_positions_getter()[source]
interactive_steps_getter()[source]
interactive_time_getter()[source]
interactive_volume_getter()[source]
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.

run_static()[source]

The run static function is called by run to execute the simulation.

structure
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