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

ELECTRODE package

Browse Source
This commit is contained in:
Ludwig Ahrens
2022-02-09 12:11:22 +01:00
parent d51017ff50
commit efa5db4c58
134 changed files with 85002 additions and 7 deletions
Download Patch File Download Diff File Expand all files Collapse all files

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

@ -423,8 +423,9 @@ TEST(PairStyle, plain)
double energy = lmp->modify->compute[id]->compute_scalar();
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"
if (std::string("kim") != lmp->force->pair_style)
// 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)
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;