diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 42e8a441bd..4e16e28783 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -326,7 +326,8 @@ TEST_F(KimCommandsTest, kim_property) "3 >= 3.6 support.*", lmp->input->one("kim_property");); } else { - TEST_FAILURE(".*ERROR: Invalid kim_property command.*", lmp->input->one("kim_property");); + TEST_FAILURE(".*ERROR: Invalid kim_property command.*", + lmp->input->one("kim_property");); TEST_FAILURE(".*ERROR: Invalid kim_property command.*", lmp->input->one("kim_property create");); TEST_FAILURE(".*ERROR: Incorrect arguments in kim_property command.\n" @@ -334,6 +335,29 @@ TEST_F(KimCommandsTest, kim_property) "is mandatory.*", lmp->input->one("kim_property unknown 1 atomic-mass");); } +#if defined(KIM_EXTRA_UNITTESTS) + TEST_FAILURE(".*ERROR: Invalid 'kim_property create' command.*", + lmp->input->one("kim_property create 1");); + TEST_FAILURE(".*ERROR: Invalid 'kim_property destroy' command.*", + lmp->input->one("kim_property destroy 1 cohesive-potential-energy-cubic-crystal");); + TEST_FAILURE(".*ERROR: Invalid 'kim_property modify' command.*", + lmp->input->one("kim_property modify 1 key short-name");); + TEST_FAILURE(".*ERROR: There is no property instance to modify the content.*", + lmp->input->one("kim_property modify 1 key short-name source-value 1 fcc");); + TEST_FAILURE(".*ERROR: Invalid 'kim_property remove' command.*", + lmp->input->one("kim_property remove 1 key");); + TEST_FAILURE(".*ERROR: There is no property instance to remove the content.*", + lmp->input->one("kim_property remove 1 key short-name");); + TEST_FAILURE(".*ERROR: There is no property instance to dump the content.*", + lmp->input->one("kim_property dump results.edn");); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real"); + lmp->input->one("kim_property create 1 cohesive-potential-energy-cubic-crystal"); + lmp->input->one("kim_property modify 1 key short-name source-value 1 fcc"); + lmp->input->one("kim_property destroy 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); +#endif } TEST_F(KimCommandsTest, kim_query) @@ -420,48 +444,50 @@ TEST_F(KimCommandsTest, kim_query) "units=[\"angstrom\"]"; TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); - // if (!verbose) ::testing::internal::CaptureStdout(); - // lmp->input->one("clear"); - // lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); +#if defined(KIM_EXTRA_UNITTESTS) + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); - // squery = "kim_query latconst split get_lattice_constant_hexagonal "; - // squery += "crystal=[\"hcp\"] species=[\"Zr\"] units=[\"angstrom\"]"; - // lmp->input->one(squery); - // if (!verbose) ::testing::internal::GetCapturedStdout(); + squery = "kim_query latconst split get_lattice_constant_hexagonal "; + squery += "crystal=[\"hcp\"] species=[\"Zr\"] units=[\"angstrom\"]"; + lmp->input->one(squery); + if (!verbose) ::testing::internal::GetCapturedStdout(); - // ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == - // std::string("3.234055244384789"))); - // ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) == - // std::string("5.167650199630013"))); + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == + std::string("3.234055244384789"))); + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) == + std::string("5.167650199630013"))); - // if (!verbose) ::testing::internal::CaptureStdout(); - // lmp->input->one("clear"); - // lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); - // squery = "kim_query latconst list get_lattice_constant_hexagonal "; - // squery += "crystal=[hcp] species=[Zr] units=[angstrom]"; - // lmp->input->one(squery); - // if (!verbose) ::testing::internal::GetCapturedStdout(); + squery = "kim_query latconst list get_lattice_constant_hexagonal "; + squery += "crystal=[hcp] species=[Zr] units=[angstrom]"; + lmp->input->one(squery); + if (!verbose) ::testing::internal::GetCapturedStdout(); - // ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) == - // std::string("3.234055244384789 5.167650199630013"))); + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) == + std::string("3.234055244384789 5.167650199630013"))); - // squery = "kim_query latconst list get_lattice_constant_hexagonal "; - // squery += "crystal=[bcc] species=[Zr] units=[angstrom]"; - // TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); + squery = "kim_query latconst list get_lattice_constant_hexagonal "; + squery += "crystal=[bcc] species=[Zr] units=[angstrom]"; + TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); - // if (!verbose) ::testing::internal::CaptureStdout(); - // lmp->input->one("clear"); - // lmp->input->one("kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal"); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal"); - // squery = "kim_query alpha get_linear_thermal_expansion_coefficient_cubic "; - // squery += "crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] "; - // squery += "temperature_units=[K]"; - // lmp->input->one(squery); - // if (!verbose) ::testing::internal::GetCapturedStdout(); + squery = "kim_query alpha get_linear_thermal_expansion_coefficient_cubic "; + squery += "crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] "; + squery += "temperature_units=[K]"; + lmp->input->one(squery); + if (!verbose) ::testing::internal::GetCapturedStdout(); - // ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) == - // std::string("1.654960564704273e-05"))); + ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) == + std::string("1.654960564704273e-05"))); +#endif } } // namespace LAMMPS_NS