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Update the kim_query unittest with several cases

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This commit is contained in:
Yaser Afshar
2020-11-10 16:24:43 -06:00
parent 98fb095ae9
commit 7fcd7638f7
1 changed files with 176 additions and 1 deletions
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177
unittest/commands/test_kim_commands.cpp
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@ -17,6 +17,7 @@
#include "lammps.h"
#include "lmppython.h"
#include "modify.h"
#include "output.h"
#include "utils.h"
#include "variable.h"
#include "gmock/gmock.h"
@ -82,17 +83,24 @@ TEST_F(KimCommandsTest, kim_init)
{
if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
TEST_FAILURE(".*ERROR: Illegal kim_init command.*", lmp->input->one("kim_init"););
TEST_FAILURE(".*ERROR: Illegal kim_init command.*",
lmp->input->one("kim_init"););
TEST_FAILURE(".*ERROR: Illegal kim_init command.*",
lmp->input->one("kim_init LennardJones_Ar real si"););
TEST_FAILURE(".*ERROR: LAMMPS unit_style lj not supported by KIM models.*",
lmp->input->one("kim_init LennardJones_Ar lj"););
TEST_FAILURE(".*ERROR: LAMMPS unit_style micro not supported by KIM models.*",
lmp->input->one("kim_init LennardJones_Ar micro"););
TEST_FAILURE(".*ERROR: LAMMPS unit_style nano not supported by KIM models.*",
lmp->input->one("kim_init LennardJones_Ar nano"););
TEST_FAILURE(".*ERROR: Unknown unit_style.*",
lmp->input->one("kim_init LennardJones_Ar new_style"););
TEST_FAILURE(".*ERROR: KIM Model name not found.*",
lmp->input->one("kim_init Unknown_Model real"););
TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model, required units = metal.*",
lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real"););
TEST_FAILURE(".*ERROR: KIM Model does not support the requested unit system.*",
lmp->input->one("kim_init ex_model_Ar_P_Morse real"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("kim_init LennardJones_Ar real");
@ -125,6 +133,17 @@ TEST_F(KimCommandsTest, kim_interactions)
lmp->input->one("create_atoms 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
lmp->input->one("kim_interactions Ar Ar"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("lattice fcc 4.4300");
lmp->input->one("region box block 0 20 0 20 0 20");
lmp->input->one("create_box 4 box");
lmp->input->one("create_atoms 4 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
lmp->input->one("kim_interactions Ar Ar"););
@ -172,6 +191,21 @@ TEST_F(KimCommandsTest, kim_interactions)
TEST_FAILURE(".*ERROR: Species 'Ar' is not supported by this KIM Simulator Model.*",
lmp->input->one("kim_interactions Ar"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
lmp->input->one("lattice fcc 4.08");
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");
lmp->input->one("kim_interactions Au");
if (!verbose) ::testing::internal::GetCapturedStdout();
// ASSERT_EQ(lmp->output->var_kim_periodic, 1);
// TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model.*",
// lmp->input->one("kim_interactions Au"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("kim_init LennardJones_Ar real");
@ -302,6 +336,147 @@ TEST_F(KimCommandsTest, kim_property)
}
}
TEST_F(KimCommandsTest, kim_query)
{
if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
TEST_FAILURE(".*ERROR: Illegal kim_query command.*",
lmp->input->one("kim_query"););
TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_query'.*",
lmp->input->one("kim_query a0 get_lattice_constant_cubic"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe keyword 'split' "
"must be followed by the name of the query function.*",
lmp->input->one("kim_query a0 split"););
TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe 'list' keyword "
"can not be used after 'split'.*",
lmp->input->one("kim_query a0 split list"););
TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe 'list' keyword "
"must be followed by \\('split' and\\) the name of the query "
"function.*", lmp->input->one("kim_query a0 list"););
TEST_FAILURE(".*ERROR: Illegal 'model' key in kim_query command.*",
lmp->input->one("kim_query a0 get_lattice_constant_cubic "
"model=[MO_959249795837_003]"););
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `crystal` "
"to kim_query is wrong. The query format is the "
"keyword=\\[value\\], where value is always an array of one "
"or more comma-separated items.*",
lmp->input->one("kim_query a0 get_lattice_constant_cubic "
"crystal"););
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
"crystal=fcc` to kim_query is wrong. The query format is the "
"keyword=\\[value\\], where value is always an array of one "
"or more comma-separated items.*",
lmp->input->one("kim_query a0 get_lattice_constant_cubic "
"crystal=fcc"););
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
"crystal=\\[fcc` to kim_query is wrong. The query format is "
"the keyword=\\[value\\], where value is always an array of "
"one or more comma-separated items.*",
lmp->input->one("kim_query a0 get_lattice_constant_cubic "
"crystal=[fcc"););
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
"crystal=fcc\\]` to kim_query is wrong. The query format is "
"the keyword=\\[value\\], where value is always an array of "
"one or more comma-separated items.*",
lmp->input->one("kim_query a0 get_lattice_constant_cubic "
"crystal=fcc]"););
std::string squery("kim_query a0 get_lattice_constant_cubic ");
squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\" units=[\"angstrom\"]";
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
"\"Al\",\"Ni\"` to kim_query is wrong. The query format is "
"the keyword=\\[value\\], where value is always an array of "
"one or more comma-separated items.*",
lmp->input->one(squery););
squery = "kim_query a0 get_lattice_constant_cubic ";
squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\", units=[\"angstrom\"]";
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
"\"Al\",\"Ni\",` to kim_query is wrong. The query format is "
"the keyword=\\[value\\], where value is always an array of "
"one or more comma-separated items.*",
lmp->input->one(squery););
squery = "kim_query a0 get_lattice_constant_cubic crystal=[fcc] "
"species=[Al]";
TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery););
squery = "kim_query a0 get_lattice_constant_cubic crystal=[fcc] "
"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");
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();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("print \"${latconst_1}\"");
std::string output = ::testing::internal::GetCapturedStdout();
if (!verbose) std::cout << output;
ASSERT_THAT(output, MatchesRegex("print.*3.234055244384789.*"));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("print \"${latconst_2}\"");
output = ::testing::internal::GetCapturedStdout();
if (!verbose) std::cout << output;
ASSERT_THAT(output, MatchesRegex("print.*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");
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();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("print \"${latconst}\"");
output = ::testing::internal::GetCapturedStdout();
if (!verbose) std::cout << output;
ASSERT_THAT(output,
MatchesRegex("print.*3.234055244384789.*5.167650199630013.*"));
squery = "kim_query latconst list get_lattice_constant_hexagonal ";
squery += "crystal=[bcc] species=[Zr] units=[angstrom]";
TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal");
squery = "kim_query alpha get_linear_thermal_expansion_coefficient_cubic ";
squery += "crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] ";
squery += "temperature_units=[K]";
lmp->input->one(squery);
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("print \"${alpha}\"");
output = ::testing::internal::GetCapturedStdout();
if (!verbose) std::cout << output;
ASSERT_THAT(output, MatchesRegex("print.*1.654960564704273e-05.*"));
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)