aiida_cusp.data.inputs.vasp_poscar module

Datatype and methods to initialize and interact with VASP specific POSCAR input data

class aiida_cusp.data.inputs.vasp_poscar.PoscarWrapper(structure=None, constraints=None, velocities=None, temperature=None)

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 or Poscar) – 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:

Poscar

classmethod structure_from_input(): Obtain a Structure instance from the given input structure

classmethod validate_and_initialize(): Initialize new Poscar instance from given user inputs

class aiida_cusp.data.inputs.vasp_poscar.VaspPoscarData(*args, **kwargs)

Bases: Dict

get_aiida_structure()

Create and return a aiida.orm.nodes.data.structure.StructureData instance from the node’s stored structure data contents

Returns:: an AiiDA StructureData instance
Return type:: aiida.orm.nodes.data.structure.StructureData

get_atoms()

Create and return a ase.Atoms instance from the node’s stored structure data contents

Returns:: an ASE-Atoms instance
Return type:: ase.Atoms

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

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

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

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