783 lines
37 KiB
C++
783 lines
37 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://lammps.sandia.gov/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "fmt/format.h"
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#include "info.h"
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#include "input.h"
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#include "lammps.h"
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#include "lmppython.h"
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#include "modify.h"
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#include "output.h"
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#include "utils.h"
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#include "variable.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include <cstdlib>
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#include <mpi.h>
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// whether to print verbose output (i.e. not capturing LAMMPS screen output).
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bool verbose = false;
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#if defined(OMPI_MAJOR_VERSION)
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const bool have_openmpi = true;
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#else
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const bool have_openmpi = false;
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#endif
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using LAMMPS_NS::utils::split_words;
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namespace LAMMPS_NS {
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using ::testing::MatchesRegex;
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using ::testing::StrEq;
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#define TEST_FAILURE(errmsg, ...) \
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if (Info::has_exceptions()) { \
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::testing::internal::CaptureStdout(); \
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ASSERT_ANY_THROW({__VA_ARGS__}); \
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auto mesg = ::testing::internal::GetCapturedStdout(); \
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ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
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} else { \
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if (!have_openmpi) { \
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::testing::internal::CaptureStdout(); \
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ASSERT_DEATH({__VA_ARGS__}, ""); \
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auto mesg = ::testing::internal::GetCapturedStdout(); \
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ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
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} \
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}
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class KimCommandsTest : public ::testing::Test {
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protected:
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LAMMPS *lmp;
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void SetUp() override
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{
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const char *args[] = {"KimCommandsTest", "-log", "none", "-echo", "screen", "-nocite"};
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char **argv = (char **)args;
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int argc = sizeof(args) / sizeof(char *);
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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}
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void TearDown() override
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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delete lmp;
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if (!verbose) ::testing::internal::GetCapturedStdout();
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}
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};
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TEST_F(KimCommandsTest, kim)
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{
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if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
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TEST_FAILURE(".*ERROR: Illegal kim command.*",
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lmp->input->one("kim"););
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TEST_FAILURE(".*ERROR: Unknown kim subcommand.*",
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lmp->input->one("kim unknown"););
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TEST_FAILURE(".*kim_init.*has been renamed to.*",
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lmp->input->one("kim_init"););
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TEST_FAILURE(".*kim_interactions.*has been renamed to.*",
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lmp->input->one("kim_interactions"););
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TEST_FAILURE(".*kim_param.*has been renamed to.*",
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lmp->input->one("kim_param"););
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TEST_FAILURE(".*kim_property.*has been renamed to.*",
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lmp->input->one("kim_property"););
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TEST_FAILURE(".*kim_query.*has been renamed to.*",
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lmp->input->one("kim_query"););
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}
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TEST_F(KimCommandsTest, kim_init)
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{
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if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
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TEST_FAILURE(".*ERROR: Illegal 'kim init' command.*",
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lmp->input->one("kim init"););
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TEST_FAILURE(".*ERROR: Illegal 'kim init' command.*",
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lmp->input->one("kim init LennardJones_Ar real si"););
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TEST_FAILURE(".*ERROR: LAMMPS unit_style lj not supported by KIM models.*",
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lmp->input->one("kim init LennardJones_Ar lj"););
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TEST_FAILURE(".*ERROR: LAMMPS unit_style micro not supported by KIM models.*",
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lmp->input->one("kim init LennardJones_Ar micro"););
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TEST_FAILURE(".*ERROR: LAMMPS unit_style nano not supported by KIM models.*",
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lmp->input->one("kim init LennardJones_Ar nano"););
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TEST_FAILURE(".*ERROR: Unknown unit_style.*",
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lmp->input->one("kim init LennardJones_Ar new_style"););
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TEST_FAILURE(".*ERROR: KIM Model name not found.*",
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lmp->input->one("kim init Unknown_Model real"););
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TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model, required units = metal.*",
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lmp->input->one("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real"););
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// TEST_FAILURE(".*ERROR: KIM Model does not support the requested unit system.*",
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// lmp->input->one("kim init ex_model_Ar_P_Morse real"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("kim init LennardJones_Ar real");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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int ifix = lmp->modify->find_fix("KIM_MODEL_STORE");
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ASSERT_GE(ifix, 0);
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}
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TEST_F(KimCommandsTest, kim_interactions)
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{
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if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
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TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*",
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lmp->input->one("kim interactions"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("kim init LennardJones_Ar real");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Must use 'kim interactions' command "
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"after simulation box is defined.*",
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lmp->input->one("kim interactions Ar"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("kim init LennardJones_Ar real");
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lmp->input->one("lattice fcc 4.4300");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*",
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lmp->input->one("kim interactions Ar Ar"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("lattice fcc 4.4300");
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lmp->input->one("region box block 0 20 0 20 0 20");
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lmp->input->one("create_box 4 box");
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lmp->input->one("create_atoms 4 box");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*",
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lmp->input->one("kim interactions Ar Ar"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("lattice fcc 4.4300");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Must use 'kim init' before 'kim interactions'.*",
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lmp->input->one("kim interactions Ar"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("kim init LennardJones_Ar real");
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lmp->input->one("lattice fcc 4.4300");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: fixed_types cannot be used with a KIM Portable Model.*",
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lmp->input->one("kim interactions fixed_types"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("units real");
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lmp->input->one("pair_style kim LennardJones_Ar");
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lmp->input->one("region box block 0 1 0 1 0 1");
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lmp->input->one("create_box 4 box");
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lmp->input->one("pair_coeff * * Ar Ar Ar Ar");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
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lmp->input->one("lattice fcc 4.920");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Species 'Ar' is not supported by this KIM Simulator Model.*",
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lmp->input->one("kim interactions Ar"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
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lmp->input->one("lattice fcc 4.08");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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lmp->input->one("kim interactions Au");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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// ASSERT_EQ(lmp->output->var_kim_periodic, 1);
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// TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model.*",
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// lmp->input->one("kim interactions Au"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("kim init LennardJones_Ar real");
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lmp->input->one("lattice fcc 4.4300");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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lmp->input->one("kim interactions Ar");
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lmp->input->one("mass 1 39.95");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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int ifix = lmp->modify->find_fix("KIM_MODEL_STORE");
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ASSERT_GE(ifix, 0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("kim init LennardJones_Ar real");
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lmp->input->one("lattice fcc 4.4300");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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lmp->input->one("kim interactions Ar");
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lmp->input->one("mass 1 39.95");
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lmp->input->one("run 1");
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lmp->input->one("kim interactions Ar");
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lmp->input->one("run 1");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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}
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TEST_F(KimCommandsTest, kim_param)
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{
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if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
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TEST_FAILURE(".*ERROR: Illegal 'kim param' command.*",
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lmp->input->one("kim param"););
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TEST_FAILURE(".*ERROR: Incorrect arguments in 'kim param' command.\n"
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"'kim param get/set' is mandatory.*",
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lmp->input->one("kim param unknown shift 1 shift"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: 'kim param' can only be used with a KIM Portable Model.*",
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lmp->input->one("kim param get shift 1 shift"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Illegal 'kim param get' command.\nTo get the new "
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"parameter values, pair style must be assigned.\nMust use 'kim"
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" interactions' or 'pair_style kim' before 'kim param get'.*",
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lmp->input->one("kim param get shift 1 shift"););
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TEST_FAILURE(".*ERROR: Illegal 'kim param set' command.\nTo set the new "
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"parameter values, pair style must be assigned.\nMust use 'kim"
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" interactions' or 'pair_style kim' before 'kim param set'.*",
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lmp->input->one("kim param set shift 1 2"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real");
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lmp->input->one("lattice fcc 4.4300");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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lmp->input->one("kim interactions Ar");
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lmp->input->one("mass 1 39.95");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Illegal index '0' for "
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"'shift' parameter with the extent of '1'.*",
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lmp->input->one("kim param get shift 0 shift"););
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TEST_FAILURE(".*ERROR: Illegal index '2' for "
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"'shift' parameter with the extent of '1'.*",
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lmp->input->one("kim param get shift 2 shift"););
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TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer "
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"parameter\\(s\\) instead of '1.' in index_range.*",
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lmp->input->one("kim param get shift 1. shift"););
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TEST_FAILURE(".*ERROR: Illegal index_range '1-2' for 'shift' "
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"parameter with the extent of '1'.*",
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lmp->input->one("kim param get shift 1:2 shift"););
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TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer "
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"parameter\\(s\\) instead of '1-2' in index_range.*",
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lmp->input->one("kim param get shift 1-2 shift"););
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TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param "
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"get' command.\nThe LAMMPS '3' variable names or "
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"'s1 split' is mandatory.*",
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lmp->input->one("kim param get sigmas 1:3 s1 s2"););
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TEST_FAILURE(".*ERROR: Wrong argument in 'kim param get' command.\nThis "
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"Model does not have the requested 'unknown' parameter.*",
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lmp->input->one("kim param get unknown 1 unknown"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("kim param get shift 1 shift");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_FALSE(lmp->input->variable->find("shift") == -1);
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ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == "1");
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TEST_FAILURE(".*ERROR: Illegal index '2' for "
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"'shift' parameter with the extent of '1'.*",
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lmp->input->one("kim param set shift 2 2"););
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TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer "
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"parameter\\(s\\) instead of '1.' in index_range.*",
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lmp->input->one("kim param set shift 1. shift"););
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TEST_FAILURE(".*ERROR: Illegal index_range '1-2' for "
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"'shift' parameter with the extent of '1'.*",
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lmp->input->one("kim param set shift 1:2 2"););
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TEST_FAILURE(".*ERROR: Wrong number of variable values for pair coefficients.*",
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lmp->input->one("kim param set sigmas 1:3 0.5523570 0.4989030"););
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TEST_FAILURE(".*ERROR: Wrong argument for pair coefficients.\nThis "
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"Model does not have the requested '0.4989030' parameter.*",
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lmp->input->one("kim param set sigmas 1:1 0.5523570 0.4989030"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("variable new_shift equal 2");
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lmp->input->one("kim param set shift 1 ${new_shift}");
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lmp->input->one("kim param get shift 1 shift");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == "2");
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TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
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lmp->input->one("kim param get cutoffs 1:3 list"););
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TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
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lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 list"););
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TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
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lmp->input->one("kim param get cutoffs 1:3 split"););
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TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
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lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 split"););
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TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
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lmp->input->one("kim param get cutoffs 1:3 explicit"););
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TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
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lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 explicit"););
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TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param get' "
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"command.\nThe LAMMPS '3' variable names or 'cutoffs "
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"split/list' is mandatory.*",
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lmp->input->one("kim param get cutoffs 1:3 cutoffs"););
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TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param get' "
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"command.\nThe LAMMPS '3' variable names or 'cutoffs_1 "
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"split' is mandatory.*",
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lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2"););
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 cutoffs_3");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_1")) == "2.20943");
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ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_2")) == "2.10252");
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ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_3")) == "5.666115");
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 cutoffs_3 explicit");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_1")) == "2.20943");
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ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_2")) == "2.10252");
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ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_3")) == "5.666115");
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("kim param get cutoffs 1:3 cutoffs split");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_1")) == "2.20943");
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ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_2")) == "2.10252");
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ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs_3")) == "5.666115");
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("kim param get cutoffs 1:3 cutoffs list");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs")) == "2.20943 2.10252 5.666115");
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lmp->input->one("kim param set cutoffs 1 2.21 cutoffs 2 2.11");
|
|
lmp->input->one("kim param get cutoffs 1:2 cutoffs list");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
ASSERT_TRUE(std::string(lmp->input->variable->retrieve("cutoffs")) == "2.21 2.11");
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lmp->input->one("kim param set cutoffs 1:3 2.3 2.2 5.7");
|
|
lmp->input->one("kim param get cutoffs 1:3 cutoffs list");
|
|
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)
|
|
{
|
|
if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
|
|
if (!LAMMPS::is_installed_pkg("PYTHON")) GTEST_SKIP();
|
|
|
|
if (!lmp->python->has_minimum_version(3, 6)) {
|
|
TEST_FAILURE(".*ERROR: Invalid Python version.\n"
|
|
"The kim-property Python package requires Python "
|
|
"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 create"););
|
|
TEST_FAILURE(".*ERROR: Incorrect arguments in 'kim property' command."
|
|
"\n'kim property create/destroy/modify/remove/dump' "
|
|
"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)
|
|
{
|
|
if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
|
|
|
|
TEST_FAILURE(".*ERROR: Illegal 'kim query' command.*",
|
|
lmp->input->one("kim query"););
|
|
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 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 "
|
|
"can not be used after 'split'.*",
|
|
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 "
|
|
"can not be used after 'index'.*",
|
|
lmp->input->one("kim query a0 index list"););
|
|
TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'split' keyword "
|
|
"can not be used after 'index'.*",
|
|
lmp->input->one("kim query a0 index split"););
|
|
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 ";
|
|
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 ";
|
|
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 ";
|
|
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: 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););
|
|
|
|
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 (!verbose) ::testing::internal::CaptureStdout();
|
|
lmp->input->one("clear");
|
|
|
|
squery = "kim query latconst_1 get_lattice_constant_cubic ";
|
|
squery += "crystal=[fcc] species=[Al] units=[angstrom] ";
|
|
squery += "model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]";
|
|
lmp->input->one(squery);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) ==
|
|
"4.032082033157349"));
|
|
|
|
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 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 += "crystal=[hcp] species=[Zr] units=[angstrom]";
|
|
lmp->input->one(squery);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) ==
|
|
"3.234055244384789 5.167650199630013"));
|
|
|
|
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();
|
|
|
|
ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) ==
|
|
"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();
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lmp->input->one("clear");
|
|
|
|
squery = "kim query model_name index get_available_models ";
|
|
squery += "species=[Al] potential_type=[eam,meam]";
|
|
lmp->input->one(squery);
|
|
lmp->input->one("variable model_name delete");
|
|
|
|
squery = "kim query model_name index get_available_models ";
|
|
squery += "species=[Al] potential_type=[\"eam\",\"meam\"]";
|
|
lmp->input->one(squery);
|
|
lmp->input->one("variable model_name delete");
|
|
|
|
squery = "kim query model_name index get_available_models ";
|
|
squery += "species=[Al] potential_type=[eam,\"meam\"]";
|
|
lmp->input->one(squery);
|
|
lmp->input->one("variable model_name delete");
|
|
|
|
squery = "kim query model_name index get_available_models ";
|
|
squery += "species=[Al] potential_type=[\"eam\",meam]";
|
|
lmp->input->one(squery);
|
|
lmp->input->one("variable model_name delete");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
#endif
|
|
}
|
|
} // namespace LAMMPS_NS
|
|
|
|
int main(int argc, char **argv)
|
|
{
|
|
MPI_Init(&argc, &argv);
|
|
::testing::InitGoogleMock(&argc, argv);
|
|
|
|
if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
|
|
std::cout << "Warning: using OpenMPI without exceptions. "
|
|
"Death tests will be skipped\n";
|
|
|
|
// handle arguments passed via environment variable
|
|
if (const char *var = getenv("TEST_ARGS")) {
|
|
std::vector<std::string> env = split_words(var);
|
|
for (auto arg : env) {
|
|
if (arg == "-v") {
|
|
verbose = true;
|
|
}
|
|
}
|
|
}
|
|
|
|
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
|
|
|
|
int rv = RUN_ALL_TESTS();
|
|
MPI_Finalize();
|
|
return rv;
|
|
}
|