From ae652b31da7afbcd2ccc40ddd584f85b9b5b4355 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 11 Oct 2024 19:48:18 +0200 Subject: [PATCH] unit test for extract() in bond-gaussian.yaml --- unittest/force-styles/tests/bond-gaussian.yaml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/bond-gaussian.yaml b/unittest/force-styles/tests/bond-gaussian.yaml index 469c01a7e7..298e31723c 100644 --- a/unittest/force-styles/tests/bond-gaussian.yaml +++ b/unittest/force-styles/tests/bond-gaussian.yaml @@ -17,7 +17,10 @@ bond_coeff: ! | 4 300.0 1 0.0100 0.098 2.45 5 300.0 1 0.0100 0.098 2.85 equilibrium: 5 1.45 1.37 1.61 2.45 2.85 -extract: ! "" +extract: ! | + alpha 2 + width 2 + r0 2 natoms: 29 init_energy: 4638.6541482649545 init_stress: ! |2-