mace_convert_virial_to_stress

mace_convert_virial_to_stress#

autoplex.fitting.common.utils.mace_convert_virial_to_stress(atoms, ref_virial_name, out_file_name)[source]#

Convert a virial vector into a stress tensor.

Parameters:

  • atoms (ase.atoms.Atoms) – input structures

  • ref_virial_name (str) – virial label

  • out_file_name (str) – name of output file

Return type:

None