mammos_spindynamics.db#

Functions for reading tables.

Functions

find_materials(**kwargs)

Find materials in database.

get_spontaneous_magnetization([...])

Get spontaneous magnetization interpolator from a database.

Classes

MagnetizationData(T, Ms)

Magnetization data.
class mammos_spindynamics.db.MagnetizationData(T, Ms)#

Magnetization data.

Contains temperature and spontaneous magnetization data.

Parameters:
Ms: Entity#

Array of spontaneous magnetizations for the different temperatures.

T: Entity#

Array of temperatures.

property dataframe#

Dataframe containing temperature and spontaneous magnetization data.

plot(ax=None, **kwargs)#

Plot the spontaneous magnetization data-points.

Parameters:

ax (matplotlib.axes.Axes | None)

Return type:

matplotlib.axes.Axes

mammos_spindynamics.db.find_materials(**kwargs)#

Find materials in database.

This function retrieves one or known materials from the database db.csv by filtering for any requirements given in kwargs.

Parameters:

kwargs – Selection arguments

Returns:

Dataframe containing materials with requested qualities. Possibly empty.

Return type:

DataFrame

mammos_spindynamics.db.get_spontaneous_magnetization(chemical_formula=None, space_group_name=None, space_group_number=None, cell_length_a=None, cell_length_b=None, cell_length_c=None, cell_angle_alpha=None, cell_angle_beta=None, cell_angle_gamma=None, cell_volume=None, ICSD_label=None, OQMD_label=None, jfile=None, momfile=None, posfile=None, print_info=False)#

Get spontaneous magnetization interpolator from a database.

This function retrieves the temperature-dependent spontaneous magnetization from a local database of spin dynamics calculations. Data is retrieved by querying material information or UppASD input files.

Parameters:

  • chemical_formula (str | None) – Chemical formula

  • space_group_name (str | None) – Space group name

  • space_group_number (int | None) – Space group number

  • cell_length_a (float | None) – Cell length x

  • cell_length_b (float | None) – Cell length y

  • cell_length_c (float | None) – Cell length z

  • cell_angle_alpha (float | None) – Cell angle alpha

  • cell_angle_beta (float | None) – Cell angle beta

  • cell_angle_gamma (float | None) – Cell angle gamma

  • cell_volume (float | None) – Cell volume

  • ICSD_label (str | None) – Label in the NIST Inorganic Crystal Structure Database.

  • OQMD_label (str | None) – Label in the the Open Quantum Materials Database.

  • jfile – TODO

  • momfile – TODO

  • posfile – TODO

  • print_info (bool) – Whether to print information about the retrieved material.

Returns:

Interpolator function based on available data.

Return type:

MagnetizationData

Examples

>>> import mammos_spindynamics.db
>>> mammos_spindynamics.db.get_spontaneous_magnetization("Nd2Fe14B")
MagnetizationData(T=..., Ms=...)