aiida_cusp.data.inputs.vasp_poscar module¶
Datatype and methods to initialize and interact with VASP specific POSCAR input data
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class
aiida_cusp.data.inputs.vasp_poscar.
PoscarWrapper
¶ Bases:
object
Utility class for initializing
pymatgen.io.vasp.inputs.Poscar
data objects.Requires at least a structure object to initialize the VASP Poscar input file and allows to set additional parameters like initial velocities or predictor-corrector coordinates. If the input structure is of type
Poscar
all other input parameters will be ignored.Parameters: - structure (
StructureData
,Structure
orPoscar
) – Structure data used to initialize the VASP Poscar input file. - constraints (list) – Nx3 list containing boolean values defining constraints on the coordinates of all atoms present in the structure with values set to False indicating fixed coordinates.
- velocities (list) – Nx3 list of floats defining the velocities of the atoms contained in the structure
- temperature (float) – initialize atom velocities from a Maxwell-Boltzmann distribution at the given temperature
Returns: a pymatgen Poscar instance
Return type: -
classmethod
validate_and_initialize
()¶ Initialize new Poscar instance from given user inputs
- structure (
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class
aiida_cusp.data.inputs.vasp_poscar.
VaspPoscarData
(*args, **kwargs)¶ Bases:
aiida.orm.nodes.data.dict.Dict
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get_aiida_structure
()¶ Create and return a
aiida.orm.StructureData
instance from the node’s stored structure data contentsReturns: an AiiDA StructureData
instanceReturn type: aiida.orm.StructureData
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get_atoms
()¶ Create and return a
ase.Atoms
instance from the node’s stored structure data contentsReturns: an ASE-Atoms instance Return type: ase.Atoms
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get_description
()¶ Return a short descriptive string for the stored structure data contents containing the structural composition. :return: structural composition of the stored structure :rtype: str
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get_poscar
()¶ Create and return a
pymatgen.io.vasp.inputs.Poscar
instance initialized from the node’s stored structure data contents.Returns: a pymatgen Poscar instance Return type: pymatgen.io.vasp.inputs.Poscar
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get_structure
()¶ Create and return a
pymatgen.core.structure.Structure
instance from the node’s stored structure data contents.Returns: a pymatgen Structure instance Return type: pymatgen.core.structure.Structure
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write_file
(filename)¶ Write the stored Poscar contents to VASP input file.
File creation is redirected to the
pymatgen.io.vasp.inputs.Poscar.write_file()
method and the created output file will be formatted as VASP input file (POSCAR)Parameters: filename (str) – destination for the output file including the desired output filename Returns: None
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