From 86f7023a7ad551c8f2577eba934b566ecd14c20b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 28 Nov 2022 01:08:59 -0500 Subject: [PATCH] skip per-atom energy check for pair style mlpod --- unittest/force-styles/test_pair_style.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index de1ea26d54..8f9308712e 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -379,8 +379,9 @@ TEST(PairStyle, plain) EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon); EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon); // skip comparing per-atom energy with total energy for "kim" and "in.conp" - if (std::string("kim") != lmp->force->pair_style && - std::string("in.conp") != test_config.input_file) + if ((std::string("kim") != lmp->force->pair_style) && + (std::string("mlpod") != lmp->force->pair_style) && + (std::string("in.conp") != test_config.input_file)) EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;