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update the kim_interactions command test

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This commit is contained in:
Yaser Afshar
2020-07-18 20:31:36 -05:00
parent c1a650d50d
commit 82f5bbf859
1 changed files with 68 additions and 1 deletions
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69
unittest/commands/test_kim_commands.cpp
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@ -101,12 +101,79 @@ TEST_F(KimCommandsTest, kim_init)
ASSERT_GE(ifix, 0);
}
TEST_F(KimCommandsTest, kim_interactions_ar)
TEST_F(KimCommandsTest, kim_interactions)
{
if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
lmp->input->one("kim_interactions"););
::testing::internal::CaptureStdout();
lmp->input->one("kim_init LennardJones_Ar real");
::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Must use 'kim_interactions' command "
"after simulation box is defined.*",
lmp->input->one("kim_interactions Ar"););
::testing::internal::CaptureStdout();
lmp->input->one("kim_init LennardJones_Ar real");
lmp->input->one("lattice fcc 4.4300");
lmp->input->one("region box block 0 10 0 10 0 10");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 box");
::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
lmp->input->one("kim_interactions Ar Ar"););
::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("lattice fcc 4.4300");
lmp->input->one("region box block 0 10 0 10 0 10");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 box");
::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_interactions'.*",
lmp->input->one("kim_interactions Ar"););
::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("kim_init LennardJones_Ar real");
lmp->input->one("lattice fcc 4.4300");
lmp->input->one("region box block 0 10 0 10 0 10");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 box");
::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: fixed_types cannot be used with a KIM Portable Model.*",
lmp->input->one("kim_interactions fixed_types"););
::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units real");
lmp->input->one("pair_style kim LennardJones_Ar");
lmp->input->one("region box block 0 1 0 1 0 1");
lmp->input->one("create_box 4 box");
lmp->input->one("pair_coeff * * Ar Ar Ar Ar");
::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
lmp->input->one("lattice fcc 4.920");
lmp->input->one("region box block 0 10 0 10 0 10");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 box");
::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Species 'Ar' is not supported by this KIM Simulator Model.*",
lmp->input->one("kim_interactions Ar"););
::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("kim_init LennardJones_Ar real");
lmp->input->one("lattice fcc 4.4300");
lmp->input->one("region box block 0 10 0 10 0 10");
lmp->input->one("create_box 1 box");