Commit 82f5bbf8 authored by Yaser Afshar's avatar Yaser Afshar
Browse files

update the kim_interactions command test

parent c1a650d5
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+68 −1
Original line number Diff line number Diff line
@@ -101,11 +101,78 @@ 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");