From f01815a8d0465a792eb52b638a353c85eebf501b Mon Sep 17 00:00:00 2001
From: Mgcini Keith Phuthi <mkphuthi@gmail.com>
Date: Thu, 5 Dec 2024 11:45:41 -0800
Subject: [PATCH] parity stress bug fix

---
 asimtools/asimmodules/benchmarking/parity.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

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],