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Update the 'kim query' unittest

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Update the unittest with the latest extension.
Replace the discontinued model of
`EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000`
and replace it with the identical version,
`EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
This commit is contained in:
Yaser Afshar
2021-02-12 06:03:45 -06:00
parent 7c102a6096
commit 90e748aa5c
1 changed files with 127 additions and 39 deletions
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166
unittest/commands/test_kim_commands.cpp
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@ -38,7 +38,6 @@ const bool have_openmpi = false;
using LAMMPS_NS::utils::split_words; using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS { namespace LAMMPS_NS {
using ::testing::ExitedWithCode;
using ::testing::MatchesRegex; using ::testing::MatchesRegex;
using ::testing::StrEq; using ::testing::StrEq;
@ -401,26 +400,33 @@ TEST_F(KimCommandsTest, kim_query)
TEST_FAILURE(".*ERROR: Illegal 'kim query' command.*", TEST_FAILURE(".*ERROR: Illegal 'kim query' command.*",
lmp->input->one("kim query");); 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' " TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'split' "
"must be followed by the name of the query function.*", "must be followed by the name of the query function.*",
lmp->input->one("kim query a0 split");); lmp->input->one("kim query a0 split"););
TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'list' "
"must be followed by the name of the query function.*",
lmp->input->one("kim query a0 list"););
TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'index' "
"must be followed by the name of the query function.*",
lmp->input->one("kim query a0 index"););
TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'list' keyword " TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'list' keyword "
"can not be used after 'split'.*", "can not be used after 'split'.*",
lmp->input->one("kim query a0 split list");); lmp->input->one("kim query a0 split list"););
TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'index' keyword "
"can not be used after 'split'.*",
lmp->input->one("kim query a0 split index"););
TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'split' keyword "
"can not be used after 'list'.*",
lmp->input->one("kim query a0 list split"););
TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'index' keyword "
"can not be used after 'list'.*",
lmp->input->one("kim query a0 list index"););
TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'list' keyword " TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'list' keyword "
"must be followed by \\('split' and\\) the name of the query " "can not be used after 'index'.*",
"function.*", lmp->input->one("kim query a0 list");); lmp->input->one("kim query a0 index list"););
TEST_FAILURE(".*ERROR: Illegal 'model' key in 'kim query' command.*", TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'split' keyword "
lmp->input->one("kim query a0 get_lattice_constant_cubic " "can not be used after 'index'.*",
"model=[MO_959249795837_003]");); lmp->input->one("kim query a0 index split"););
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `crystal` " TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `crystal` "
"to 'kim query' is wrong. The query format is the " "to 'kim query' is wrong. The query format is the "
"keyword=\\[value\\], where value is always an array of one " "keyword=\\[value\\], where value is always an array of one "
@ -428,9 +434,9 @@ TEST_F(KimCommandsTest, kim_query)
lmp->input->one("kim query a0 get_lattice_constant_cubic " lmp->input->one("kim query a0 get_lattice_constant_cubic "
"crystal");); "crystal"););
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `" TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
"crystal=fcc` to 'kim query' is wrong. The query format is " "crystal=fcc` to 'kim query' is wrong. The query format is the "
"the keyword=\\[value\\], where value is always an array of " "keyword=\\[value\\], where value is always an array of one "
"one or more comma-separated items.*", "or more comma-separated items.*",
lmp->input->one("kim query a0 get_lattice_constant_cubic " lmp->input->one("kim query a0 get_lattice_constant_cubic "
"crystal=fcc");); "crystal=fcc"););
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `" TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
@ -448,46 +454,111 @@ TEST_F(KimCommandsTest, kim_query)
std::string squery("kim query a0 get_lattice_constant_cubic "); std::string squery("kim query a0 get_lattice_constant_cubic ");
squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\" units=[\"angstrom\"]"; squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\" units=[\"angstrom\"]";
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species=" TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
"\"Al\",\"Ni\"` to 'kim query' is wrong. The query format is " "\"Al\",\"Ni\"` to 'kim query' is wrong. The query format is "
"the keyword=\\[value\\], where value is always an array of " "the keyword=\\[value\\], where value is always an array of "
"one or more comma-separated items.*", "one or more comma-separated items.*",
lmp->input->one(squery);); lmp->input->one(squery););
squery = "kim query a0 get_lattice_constant_cubic "; squery = "kim query a0 get_lattice_constant_cubic ";
squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\", units=[\"angstrom\"]"; squery += "crystal=[fcc] species=Al,Ni units=[angstrom]";
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species=" TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
"\"Al\",\"Ni\",` to 'kim query' is wrong. The query format is " "Al,Ni` to 'kim query' is wrong. The query format is "
"the keyword=\\[value\\], where value is always an array of " "the keyword=\\[value\\], where value is always an array of "
"one or more comma-separated items.*", "one or more comma-separated items.*",
lmp->input->one(squery);); lmp->input->one(squery););
squery = "kim query a0 get_lattice_constant_cubic crystal=[fcc] " squery = "kim query a0 get_lattice_constant_cubic ";
"species=[Al]"; squery += "crystal=[fcc] species=Al,Ni, units=[angstrom]";
TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); 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: Illegal query format.\nMust use 'kim init' before "
"'kim query' or must provide the model name after query "
"function with the format of 'model=\\[model_name\\]'.*",
lmp->input->one(squery););
squery = "kim query a0 get_lattice_constant_cubic crystal=[fcc] " squery = "kim query a0 get_lattice_constant_cubic crystal=[fcc] "
"units=[\"angstrom\"]"; "species=[Al]";
TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery);); TEST_FAILURE(".*ERROR: Illegal query format.\nMust use 'kim init' before "
"'kim query' or must provide the model name after query "
"function with the format of 'model=\\[model_name\\]'.*",
lmp->input->one(squery););
squery = "kim query a0 get_lattice_constant_cubic crystal=[\"fcc\"] "
"species=[Al]";
TEST_FAILURE(".*ERROR: Illegal query format.\nMust use 'kim init' before "
"'kim query' or must provide the model name after query "
"function with the format of 'model=\\[model_name\\]'.*",
lmp->input->one(squery););
#if defined(KIM_EXTRA_UNITTESTS) #if defined(KIM_EXTRA_UNITTESTS)
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear"); 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 = "kim query latconst_1 get_lattice_constant_cubic ";
squery += "crystal=[\"hcp\"] species=[\"Zr\"] units=[\"angstrom\"]"; squery += "crystal=[fcc] species=[Al] units=[angstrom] ";
squery += "model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]";
lmp->input->one(squery); lmp->input->one(squery);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) ==
std::string("3.234055244384789"))); "4.032082033157349"));
ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) ==
std::string("5.167650199630013")));
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear"); lmp->input->one("clear");
lmp->input->one("kim init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal"); lmp->input->one("kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal");
squery = "kim query latconst_1 get_lattice_constant_cubic ";
squery += "crystal=[fcc] species=[Al] units=[angstrom]";
lmp->input->one(squery);
squery = "kim query latconst_2 get_lattice_constant_cubic ";
squery += "crystal=[fcc] species=[Al] units=[angstrom] ";
squery += "model=[LennardJones612_UniversalShifted__MO_959249795837_003]";
lmp->input->one(squery);
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) ==
"4.032082033157349"));
ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) ==
"3.328125931322575"));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_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();
ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) ==
"3.234055244384789"));
ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) ==
"5.167650199630013"));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
squery = "kim query latconst index get_lattice_constant_hexagonal ";
squery += "crystal=[hcp] species=[Zr] units=[angstrom] ";
squery += "model=[EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000]";
lmp->input->one(squery);
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) ==
"3.234055244384789"));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("variable latconst delete");
lmp->input->one("clear");
lmp->input->one("kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal");
squery = "kim query latconst list get_lattice_constant_hexagonal "; squery = "kim query latconst list get_lattice_constant_hexagonal ";
squery += "crystal=[hcp] species=[Zr] units=[angstrom]"; squery += "crystal=[hcp] species=[Zr] units=[angstrom]";
@ -495,11 +566,7 @@ TEST_F(KimCommandsTest, kim_query)
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) == ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) ==
std::string("3.234055244384789 5.167650199630013"))); "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(); if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear"); lmp->input->one("clear");
@ -512,7 +579,28 @@ TEST_F(KimCommandsTest, kim_query)
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) == ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) ==
std::string("1.654960564704273e-05"))); "1.654960564704273e-05"));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
squery = "kim query model_list list get_available_models ";
squery += "species=[Al]";
lmp->input->one(squery);
if (!verbose) ::testing::internal::GetCapturedStdout();
std::string model_list = lmp->input->variable->retrieve("model_list");
auto n = model_list.find("EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005");
ASSERT_TRUE(n != std::string::npos);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
squery = "kim query model_name index get_available_models ";
squery += "species=[Al]";
lmp->input->one(squery);
lmp->input->one("variable model_name delete");
if (!verbose) ::testing::internal::GetCapturedStdout();
#endif #endif
} }
} // namespace LAMMPS_NS } // namespace LAMMPS_NS