mechelastic package

Subpackages

• mechelastic.comms package
  • Submodules
  • mechelastic.comms.printer module
  • Module contents
• mechelastic.core package
  • Submodules
  • mechelastic.core.ELATE module
  • mechelastic.core.elastic_properties module
  • mechelastic.core.elastic_properties_2d module
  • mechelastic.core.structure module
  • Module contents
• mechelastic.parsers package
  • Submodules
  • mechelastic.parsers.abinitparser module
  • mechelastic.parsers.qeparser module
  • mechelastic.parsers.vaspparser module
  • Module contents
• mechelastic.tests package
  • Submodules
  • mechelastic.tests.ductile module
  • mechelastic.tests.eigenvals module
  • mechelastic.tests.stability module
  • mechelastic.tests.symmetry module
  • Module contents
• mechelastic.utils package
  • Submodules
  • mechelastic.utils.constants module
  • mechelastic.utils.crystalutils module
  • mechelastic.utils.elements module
  • Module contents

Submodules

mechelastic.calculate_elastic module

mechelastic.calculate_elastic.calculate_elastic(infile='OUTCAR', dim='3D', elastic_tensor=None, crystal=None, lattice_type=None, code='vasp', anaddbfile=None, qe_outfile=None, qe_infile=None, adjust_pressure=True, verbose=True, outfile='elastic_properties.txt')

Calculate the elastic properties of a material from a DFT calculation.

Parameters

infilestr, optional

Path to the input file which is a DFT calculation outputfile. The default is “OUTCAR”.

dimstr, optional

Dimension of the structure. The default is “3D”.

crystalstr, optional

Crystal family (only used in 3D). The default is None.

elastic_tensorfloat, optional

The elastic tensor. This option is useful if one does not want to use a DFT output. The default is None.

lattice_typeTYPE, optional

2D lattice type. The default is None.

codestr, optional

DFT code used to generate the outputs. The default is “vasp”.

anaddbfilestr, optional

Path to the DDB file (applicable only in abinit). The default is None.

qe_outfilestr, optional

Path to the Quantum Espresso output file. The default is None.

qe_infilestr, optional

Path to the Quantum Espresso input file. The default is None.

adjust_pressurebool, optional

To adjust the cell pressure according to the output file. The default is True.

verbosestr, optional

To print the progress of the elastic calculations. The default is True.

outfileTYPE, optional

Path to the desired output file. Acceptable files are JSON, XML, TXT. The default is “elastic_properties.txt”.

Returns

elastic_propertiesTYPE

DESCRIPTION.

mechelastic.calculate_elastic_anisotropy module

mechelastic.calculate_elastic_anisotropy.calculate_elastic_anisotropy(infile='OUTCAR', code='vasp', plot=None, elastic_calc=None, anaddbfile=None, outfile=None, adjust_pressure=True, npoints=100, show=True, normal=(1, 0, 0), origin=(0, 0, 0))

This method calculates the elastic properties of a material from a DFT calculation.

mechelastic.version module

Module contents