elastic

Module to perform elastic calculations

Functions

deformation(mpid, obj, dft, orig_prefix, ...)	Function to create deformed structures utilizing pymatgen.analysis.elastic class.
main(mpid, orig_prefix)	Main function to handle deformation and elastic computations.

elastic.deformation(mpid, obj, dft, orig_prefix, deformed_struc)

Function to create deformed structures utilizing pymatgen.analysis.elastic class.

Parameters:

mpidstr

Materials id.

objobject

Object of MpConnect class.

dftstr

Density Functional Theory (DFT) method used, e.g., ‘vasp’, ‘qe’.

orig_prefixstr

Prefix for the original undeformed structure.

deformed_strucobject

Object containing deformed structures.

Returns:

None

Example:

>>> from mpconnect import MpConnect
>>> from pymatgen import Structure
>>> from pymatgen.io.vasp import Poscar
>>> obj = MpConnect()
>>> mpid = "mp-1234"
>>> orig_prefix = "Si2"
>>> deformed_struc = ...  # Object containing deformed structures
>>> # obtained with pymatgen.analysis.elasticity.DeformedStructureSet
>>> deformation(mpid, obj, "vasp", orig_prefix, deformed_struc)

elastic.main(mpid, orig_prefix)

Main function to handle deformation and elastic computations.

Parameters:

mpidstr

Materials id.

orig_prefixstr

Prefix for the undeformed structure.

Returns:

None