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add unit test for compute dipole/tip4p/chunk

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This commit is contained in:
Axel Kohlmeyer
2023-03-18 11:14:32 -04:00
parent 1ccb0f8d8d
commit 29e724b810
1 changed files with 23 additions and 0 deletions
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23
unittest/commands/test_compute_chunk.cpp
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@ -315,6 +315,29 @@ TEST_F(ComputeChunkTest, ChunkComputes)
EXPECT_NEAR(ctmp[5], -0.09219489, EPSILON);
}
TEST_F(ComputeChunkTest, ChunkTIP4PComputes)
{
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
if (!info->has_style("compute", "dipole/tip4p/chunk")) GTEST_SKIP();
BEGIN_HIDE_OUTPUT();
command("pair_style tip4p/cut 5 2 5 1 0.15 10.0");
command("pair_coeff * *");
command("bond_coeff * 0.9572");
command("angle_coeff * 104.52");
command("compute dip all dipole/tip4p/chunk mols geometry");
command("fix hist1 all ave/time 1 1 1 c_dip[*] mode vector");
command("run 0 post no");
END_HIDE_OUTPUT();
auto cdip = get_array("dip");
EXPECT_NEAR(cdip[0][3], 0.35912150, EPSILON);
EXPECT_NEAR(cdip[1][3], 0.68453713, EPSILON);
EXPECT_NEAR(cdip[2][3], 0.50272643, EPSILON);
EXPECT_NEAR(cdip[3][3], 0.37828094, EPSILON);
EXPECT_NEAR(cdip[4][3], 0.37018279, EPSILON);
EXPECT_NEAR(cdip[5][3], 0.36532949, EPSILON);
}
TEST_F(ComputeChunkTest, ChunkSpreadGlobal)
{
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();