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update the kim command unittests to match with the new kim param interface

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This commit is contained in:
Yaser Afshar
2021-02-17 19:02:45 -06:00
parent 4af0714a8c
commit ad93c64fa6
1 changed files with 47 additions and 18 deletions
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65
unittest/commands/test_kim_commands.cpp
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@ -263,8 +263,6 @@ TEST_F(KimCommandsTest, kim_param)
TEST_FAILURE(".*ERROR: Incorrect arguments in 'kim param' command.\n"
"'kim param get/set' is mandatory.*",
lmp->input->one("kim param unknown shift 1 shift"););
TEST_FAILURE(".*ERROR: Must use 'kim init' before 'kim param'.*",
lmp->input->one("kim param get shift 1 shift"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
@ -279,6 +277,27 @@ TEST_F(KimCommandsTest, kim_param)
lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Illegal 'kim param get' command.\nTo get the new "
"parameter values, pair style must be assigned.\nMust use 'kim"
" interactions' or 'pair_style kim' before 'kim param get'.*",
lmp->input->one("kim param get shift 1 shift"););
TEST_FAILURE(".*ERROR: Illegal 'kim param set' command.\nTo set the new "
"parameter values, pair style must be assigned.\nMust use 'kim"
" interactions' or 'pair_style kim' before 'kim param set'.*",
lmp->input->one("kim param set shift 1 2"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 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");
lmp->input->one("kim interactions Ar");
lmp->input->one("mass 1 39.95");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Illegal index '0' for "
"'shift' parameter with the extent of '1'.*",
lmp->input->one("kim param get shift 0 shift"););
@ -301,11 +320,6 @@ TEST_F(KimCommandsTest, kim_param)
TEST_FAILURE(".*ERROR: Wrong argument in 'kim param get' command.\nThis "
"Model does not have the requested 'unknown' parameter.*",
lmp->input->one("kim param get unknown 1 unknown"););
TEST_FAILURE(".*ERROR: Wrong 'kim param set' command.\n"
"To set the new parameter values, pair style must "
"be assigned.\nMust use 'kim interactions' or"
"'pair_style kim' before 'kim param set'.*",
lmp->input->one("kim param set shift 1 2"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("kim param get shift 1 shift");
@ -314,17 +328,6 @@ TEST_F(KimCommandsTest, kim_param)
ASSERT_FALSE(lmp->input->variable->find("shift") == -1);
ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == "1");
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 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");
lmp->input->one("kim interactions Ar");
lmp->input->one("mass 1 39.95");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Illegal index '2' for "
"'shift' parameter with the extent of '1'.*",
lmp->input->one("kim param set shift 2 2"););
@ -412,6 +415,32 @@ TEST_F(KimCommandsTest, kim_param)
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs")) == "2.3 2.2 5.7");
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("units 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");
lmp->input->one("mass 1 39.95");
lmp->input->one("pair_style kim LennardJones612_UniversalShifted__MO_959249795837_003");
lmp->input->one("pair_coeff * * Ar");
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("kim param get shift 1 shift");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == "1");
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("variable new_shift equal 2");
lmp->input->one("kim param set shift 1 ${new_shift}");
lmp->input->one("kim param get shift 1 shift");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == "2");
}
TEST_F(KimCommandsTest, kim_property)