Skip to content

changed SumCalculator method of computing stresses

Alex Hoffman requested to merge ajhoffman1229/ase:sumcalc_stress into master

changed SumCalculator method of computing stresses when 3x3 tensor is passed instead of Voigt notation

The command calculator.get_property('stress', atoms) can return either the full 3x3 stress tensor or the 6x1 array in Voigt notation. Different calculators default to different behaviors (e.g., the DFTD4 calculator uses Voigt notation and the M3GNetCalculator uses the full 3x3 tensor), which caused bugs in the SumCalculator in some cases. This change changes all stress calculations in the SumCalculator to the Voigt notation using the methods from the get_stress() function in ase/atoms.

Merge request reports