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add unit tests for library interface function lammps_extract_pair() and python equivalent

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This commit is contained in:
Axel Kohlmeyer
2024-07-16 18:30:45 -04:00
parent 9730bb4f10
commit 4daba292d7
2 changed files with 104 additions and 1 deletions
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50
unittest/c-library/test_library_properties.cpp
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@ -418,7 +418,7 @@ TEST_F(LibraryProperties, global)
EXPECT_EQ(map_style, Atom::MAP_ARRAY);
EXPECT_NE(sametag, nullptr);
auto *tags = (tagint *)lammps_extract_atom(lmp, "id");
auto *tags = (tagint *)lammps_extract_atom(lmp, "id");
const tagint sometags[] = {1, 5, 10, 15, 20};
for (const auto &sometag : sometags) {
int idx = lammps_map_atom(lmp, (const void *)&sometag);
@ -467,6 +467,54 @@ TEST_F(LibraryProperties, global)
EXPECT_EQ(map_style, Atom::MAP_ARRAY);
};
TEST_F(LibraryProperties, pair1)
{
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "region box block 0 1 0 1 0 1");
lammps_command(lmp, "create_box 3 box");
lammps_command(lmp, "mass * 1.0");
lammps_command(lmp, "pair_style lj/cut 3.0");
lammps_command(lmp, "pair_coeff 1 1 1.0 1.0");
lammps_command(lmp, "pair_coeff 2 2 1.5 2.0");
lammps_command(lmp, "pair_coeff 3 3 1.0 3.0");
lammps_command(lmp, "run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_pair_dimension(lmp, "epsilon"), 2);
EXPECT_EQ(lammps_extract_pair_dimension(lmp, "sigma"), 2);
EXPECT_EQ(lammps_extract_pair_dimension(lmp, "cut_coul"), -1);
auto **sigma = (double **)lammps_extract_pair(lmp, "sigma");
EXPECT_DOUBLE_EQ(sigma[1][1], 1.0);
EXPECT_DOUBLE_EQ(sigma[2][2], 2.0);
EXPECT_DOUBLE_EQ(sigma[3][3], 3.0);
EXPECT_DOUBLE_EQ(sigma[1][2], sqrt(2.0));
};
TEST_F(LibraryProperties, pair2)
{
if (!lammps_has_style(lmp, "pair", "coul/streitz")) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "units metal");
lammps_command(lmp, "atom_style charge");
lammps_command(lmp, "region box block 0 1 0 1 0 1");
lammps_command(lmp, "create_box 2 box");
lammps_command(lmp, "mass * 1.0");
lammps_command(lmp, "pair_style coul/streitz 12.0 wolf 0.31");
lammps_command(lmp, "pair_coeff * * AlO.streitz Al O");
lammps_command(lmp, "run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_pair_dimension(lmp, "chi"), 1);
EXPECT_EQ(lammps_extract_pair_dimension(lmp, "scale"), 2);
EXPECT_EQ(lammps_extract_pair_dimension(lmp, "cut_coul"), 0);
EXPECT_DOUBLE_EQ(*((double *)lammps_extract_pair(lmp, "cut_coul")), 12.0);
auto *chi = (double *)lammps_extract_pair(lmp, "chi");
EXPECT_DOUBLE_EQ(chi[1], 0.0);
EXPECT_FLOAT_EQ(chi[2], 5.484763);
auto **scale = (double **)lammps_extract_pair(lmp, "scale");
EXPECT_DOUBLE_EQ(scale[1][1], 1.0);
EXPECT_DOUBLE_EQ(scale[1][2], 1.0);
EXPECT_DOUBLE_EQ(scale[2][2], 1.0);
};
TEST_F(LibraryProperties, neighlist)
{
if (!lammps_has_style(lmp, "pair", "sw")) GTEST_SKIP();