pyiron_atomistics.interactive.scipy_minimizer.ScipyMinimizerInput

pyiron_atomistics.interactive.scipy_minimizer.ScipyMinimizerInput#

class pyiron_atomistics.interactive.scipy_minimizer.ScipyMinimizerInput[source]#

Bases: HasStorage

__init__()[source]#
Parameters:

group_name (str) – default name of the HDF group where the whole object should be written to.

Methods

__init__()

param group_name:

default name of the HDF group where the whole object should be written to.

from_hdf(hdf[, group_name])

Read object to HDF.

from_hdf_args(hdf)

Read arguments for instance creation from HDF5 file.

rewrite_hdf(hdf[, group_name])

Update the HDF representation.

to_hdf(hdf[, group_name])

Write object to HDF.

Attributes

ionic_energy_tolerance

convergence goal in terms of energye

ionic_force_tolerance

convergence goal in terms of forces

ionic_steps

maximum number of minimization steps

minimizer

name of minimizer to use

pressure

target pressure

pressure_tolerance

convergence goal in terms of energye

storage

use_pressure

rely on pressures computed by reference job or not

volume_only

only pressure minimization
from_hdf(hdf: ProjectHDFio, group_name: str = None)#

Read object to HDF.

If group_name is given descend into subgroup in hdf first.

Parameters:

  • hdf (ProjectHDFio) – HDF group to read from

  • group_name (str, optional) – name of subgroup

classmethod from_hdf_args(hdf: ProjectHDFio) → dict#

Read arguments for instance creation from HDF5 file.

Parameters:

hdf (ProjectHDFio) – HDF5 group object

Returns:

arguments that can be **kwarg-passed to cls().

Return type:

dict

property ionic_energy_tolerance: float#

convergence goal in terms of energye

Type:

float

property ionic_force_tolerance: float#

convergence goal in terms of forces

Type:

float

property ionic_steps: int#

maximum number of minimization steps

Type:

int

property minimizer: str#

name of minimizer to use

Type:

str

property pressure#

target pressure

Type:

float

property pressure_tolerance: float#

convergence goal in terms of energye

Type:

float

rewrite_hdf(hdf: ProjectHDFio, group_name: str = None)#

Update the HDF representation.

If an object is read from an older layout, this will remove the old data and rewrite it in the newest layout.

Parameters:

  • hdf (ProjectHDFio) – HDF group to read/write

  • group_name (str, optional) – name of subgroup

to_hdf(hdf: ProjectHDFio, group_name: str = None)#

Write object to HDF.

If group_name is given create a subgroup in hdf first.

Parameters:

  • hdf (ProjectHDFio) – HDF group to write to

  • group_name (str, optional) – name of subgroup

property use_pressure: bool#

rely on pressures computed by reference job or not

Type:

bool

property volume_only: bool#

only pressure minimization

Type:

bool