diff --git a/asimtools/asimmodules/benchmarking/parity.py b/asimtools/asimmodules/benchmarking/parity.py index b606d45..d56feb3 100644 --- a/asimtools/asimmodules/benchmarking/parity.py +++ b/asimtools/asimmodules/benchmarking/parity.py @@ -77,7 +77,7 @@ def calc_parity_data( if 'stress' in properties: prop = 'stress' srvals = np.hstack( - [srvals, np.array(atoms.get_stress()).flatten()] + [srvals, np.array(atoms.get_stress(voigt=False)).flatten()] ) spvals = np.hstack( @@ -191,7 +191,7 @@ def parity( res[prop][source] = np.hstack( [reses[jj][prop][source] for jj in range(len(reses))] ) * unit_factor - + print(f'{prop.capitalize()} RMSE: {rmse(res[prop]["ref"], res[prop]["pred"])}') write_csv_from_dict( f'{prop}_parity.csv', res[prop],