ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

skip per-atom energy check for pair style mlpod

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-11-28 01:08:59 -05:00
parent 484b84396c
commit 86f7023a7a
1 changed files with 3 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

5
unittest/force-styles/test_pair_style.cpp
View File

@ -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_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, 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" // skip comparing per-atom energy with total energy for "kim" and "in.conp"
if (std::string("kim") != lmp->force->pair_style && if ((std::string("kim") != lmp->force->pair_style) &&
std::string("in.conp") != test_config.input_file) (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); 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; if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;