soprano.properties.castep.castep

Implementation of some CASTEP related AtomsProperties

Classes

CastepEnthalpy([name])

Enthalpy as found in the .castep file of a GeometryOptimization calculation.

class soprano.properties.castep.castep.CastepEnthalpy(name=None, **params)

Bases: AtomsProperty

Enthalpy as found in the .castep file of a GeometryOptimization calculation. If not present, this will fall back on the final free energy.

Parameters:

castep_path (str): the path in which the .castep file is to be found.

seedname_info (str): the Atoms.info key that contains the seedname

of the .castep file. By default is ‘name’.

Initialize an AtomsProperty and set its parameters. The AtomsProperty instance can then be called with a structure as its only argument to get the property with the given parameters.

Args:

name (str): a name to give to this specific instance of the

property (will be used to store it as array if

requested)

params: named arguments specific to this type of property

__call__(s, store_array=False)

Calling the AtomsProperty returns the value of the property as extracted with the parameters of this specific instance.

Args:

s (ase.Atoms or AtomsCollection): the structure or collection

from which to extract the

property

store_array (bool): if s is a collection, whether to store the

resulting data as an array in the collection

using the given name for this instance

Returns:

property: the value of the property for the given structure or

a list of values if a collection has been passed

static extract(s, castep_path, seedname_info)

Extract the given property with given parameters from an Atoms object.

Args:

s (ase.Atoms): the structure from which to extract the property

params: named arguments specific to this type of property

Returns:

property: the value of the property for the given structure and

parameters

classmethod get(s, store_array=False, **kwargs)

Extract the given property using the default parameters on an Atoms object s

Args:

s (ase.Atoms or AtomsCollection): the structure or collection

from which to extract the

property

store_array (bool): if s is a collection, whether to store the

resulting data as an array in the collection

using the default name for this property

Returns:

property: the value of the property for the given structure or

a list of values if a collection has been passed