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add unit tests for extracting lattice spacings

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This commit is contained in:
Axel Kohlmeyer
2024-08-25 00:41:58 -04:00
parent 6c13e8d053
commit 67bba08b3d
2 changed files with 30 additions and 0 deletions
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27
unittest/c-library/test_library_properties.cpp
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@ -466,6 +466,33 @@ TEST_F(LibraryProperties, global)
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
map_style = *(int *)lammps_extract_global(lmp, "map_style"); map_style = *(int *)lammps_extract_global(lmp, "map_style");
EXPECT_EQ(map_style, Atom::MAP_ARRAY); EXPECT_EQ(map_style, Atom::MAP_ARRAY);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "xlattice"), LAMMPS_DOUBLE);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ylattice"), LAMMPS_DOUBLE);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "zlattice"), LAMMPS_DOUBLE);
auto *xlattice = (double *)lammps_extract_global(lmp, "xlattice");
auto *ylattice = (double *)lammps_extract_global(lmp, "ylattice");
auto *zlattice = (double *)lammps_extract_global(lmp, "zlattice");
EXPECT_NE(xlattice, nullptr);
EXPECT_NE(ylattice, nullptr);
EXPECT_NE(zlattice, nullptr);
EXPECT_DOUBLE_EQ(*xlattice, 1.0);
EXPECT_DOUBLE_EQ(*ylattice, 1.0);
EXPECT_DOUBLE_EQ(*zlattice, 1.0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "clear");
lammps_command(lmp, "units real");
lammps_command(lmp, "lattice fcc 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
xlattice = (double *)lammps_extract_global(lmp, "xlattice");
ylattice = (double *)lammps_extract_global(lmp, "ylattice");
zlattice = (double *)lammps_extract_global(lmp, "zlattice");
EXPECT_NE(xlattice, nullptr);
EXPECT_NE(ylattice, nullptr);
EXPECT_NE(zlattice, nullptr);
EXPECT_DOUBLE_EQ(*xlattice, 2.0);
EXPECT_DOUBLE_EQ(*ylattice, 2.0);
EXPECT_DOUBLE_EQ(*zlattice, 2.0);
}; };
TEST_F(LibraryProperties, pair1) TEST_F(LibraryProperties, pair1)

3
unittest/python/python-commands.py
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@ -656,6 +656,9 @@ create_atoms 1 single &
self.assertEqual(self.lmp.extract_global("map_tag_max"), -1) self.assertEqual(self.lmp.extract_global("map_tag_max"), -1)
self.assertEqual(self.lmp.extract_global("sortfreq"), 1000) self.assertEqual(self.lmp.extract_global("sortfreq"), 1000)
self.assertEqual(self.lmp.extract_global("nextsort"), 0) self.assertEqual(self.lmp.extract_global("nextsort"), 0)
self.assertEqual(self.lmp.extract_global("xlattice"), 1.0)
self.assertEqual(self.lmp.extract_global("ylattice"), 1.0)
self.assertEqual(self.lmp.extract_global("zlattice"), 1.0)
# set and initialize r-RESPA # set and initialize r-RESPA
self.lmp.command("run_style respa 3 5 2 pair 2 kspace 3") self.lmp.command("run_style respa 3 5 2 pair 2 kspace 3")