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Add extra unit tests and uncomment the kim_query tests

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This commit is contained in:
Yaser Afshar
2020-12-15 16:31:23 -06:00
parent 94cbee7710
commit 9f8b42acca
1 changed files with 60 additions and 34 deletions
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94
unittest/commands/test_kim_commands.cpp
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@ -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