/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #include "lammps.h" #include "force.h" #include "info.h" #include "input.h" #include "output.h" #include "update.h" #include "utils.h" #include "fmt/format.h" #include "gmock/gmock.h" #include "gtest/gtest.h" #include #include #include #include #include // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; #if defined(OMPI_MAJOR_VERSION) const bool have_openmpi = true; #else const bool have_openmpi = false; #endif using LAMMPS_NS::utils::split_words; namespace LAMMPS_NS { using ::testing::ExitedWithCode; using ::testing::MatchesRegex; using ::testing::StrEq; #define TEST_FAILURE(errmsg, ...) \ if (Info::has_exceptions()) { \ ::testing::internal::CaptureStdout(); \ ASSERT_ANY_THROW({__VA_ARGS__}); \ auto mesg = ::testing::internal::GetCapturedStdout(); \ ASSERT_THAT(mesg, MatchesRegex(errmsg)); \ } else { \ if (!have_openmpi) { \ ::testing::internal::CaptureStdout(); \ ASSERT_DEATH({__VA_ARGS__}, ""); \ auto mesg = ::testing::internal::GetCapturedStdout(); \ ASSERT_THAT(mesg, MatchesRegex(errmsg)); \ } \ } class SimpleCommandsTest : public ::testing::Test { protected: LAMMPS *lmp; void SetUp() override { const char *args[] = {"SimpleCommandsTest", "-log", "none", "-echo", "screen", "-nocite"}; char **argv = (char **)args; int argc = sizeof(args) / sizeof(char *); if (!verbose) ::testing::internal::CaptureStdout(); lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); if (!verbose) ::testing::internal::GetCapturedStdout(); } void TearDown() override { if (!verbose) ::testing::internal::CaptureStdout(); delete lmp; if (!verbose) ::testing::internal::GetCapturedStdout(); } }; TEST_F(SimpleCommandsTest, UnknownCommand) { TEST_FAILURE(".*ERROR: Unknown command.*", lmp->input->one("XXX one two");); } TEST_F(SimpleCommandsTest, Echo) { ASSERT_EQ(lmp->input->echo_screen, 1); ASSERT_EQ(lmp->input->echo_log, 0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("echo none"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->input->echo_screen, 0); ASSERT_EQ(lmp->input->echo_log, 0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("echo both"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->input->echo_screen, 1); ASSERT_EQ(lmp->input->echo_log, 1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("echo screen"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->input->echo_screen, 1); ASSERT_EQ(lmp->input->echo_log, 0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("echo log"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->input->echo_screen, 0); ASSERT_EQ(lmp->input->echo_log, 1); TEST_FAILURE(".*ERROR: Illegal echo command.*", lmp->input->one("echo");); TEST_FAILURE(".*ERROR: Illegal echo command.*", lmp->input->one("echo xxx");); } TEST_F(SimpleCommandsTest, Log) { ASSERT_EQ(lmp->logfile, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("log simple_command_test.log"); lmp->input->one("print 'test1'"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_NE(lmp->logfile, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("log none"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->logfile, nullptr); std::string text; std::ifstream in; in.open("simple_command_test.log"); in >> text; in.close(); ASSERT_THAT(text, StrEq("test1")); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("log simple_command_test.log append"); lmp->input->one("print 'test2'"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_NE(lmp->logfile, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("log none"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->logfile, nullptr); in.open("simple_command_test.log"); in >> text; ASSERT_THAT(text, StrEq("test1")); in >> text; ASSERT_THAT(text, StrEq("test2")); in.close(); remove("simple_command_test.log"); TEST_FAILURE(".*ERROR: Illegal log command.*", lmp->input->one("log");); } TEST_F(SimpleCommandsTest, Newton) { // default setting is "on" for both ASSERT_EQ(lmp->force->newton_pair, 1); ASSERT_EQ(lmp->force->newton_bond, 1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("newton off"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->force->newton_pair, 0); ASSERT_EQ(lmp->force->newton_bond, 0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("newton on off"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->force->newton_pair, 1); ASSERT_EQ(lmp->force->newton_bond, 0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("newton off on"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->force->newton_pair, 0); ASSERT_EQ(lmp->force->newton_bond, 1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->force->newton_pair, 1); ASSERT_EQ(lmp->force->newton_bond, 1); } TEST_F(SimpleCommandsTest, Quit) { ::testing::internal::CaptureStdout(); lmp->input->one("echo none"); ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Expected integer .*", lmp->input->one("quit xxx");); // the following tests must be skipped with OpenMPI due to using threads if (have_openmpi) GTEST_SKIP(); ASSERT_EXIT(lmp->input->one("quit"), ExitedWithCode(0), ""); ASSERT_EXIT(lmp->input->one("quit 9"), ExitedWithCode(9), ""); } TEST_F(SimpleCommandsTest, ResetTimestep) { ASSERT_EQ(lmp->update->ntimestep, 0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_timestep 10"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->update->ntimestep, 10); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_timestep 0"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->update->ntimestep, 0); TEST_FAILURE(".*ERROR: Timestep must be >= 0.*", lmp->input->one("reset_timestep -10");); TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", lmp->input->one("reset_timestep");); TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", lmp->input->one("reset_timestep 10 10");); TEST_FAILURE(".*ERROR: Expected integer .*", lmp->input->one("reset_timestep xxx");); } TEST_F(SimpleCommandsTest, Suffix) { ASSERT_EQ(lmp->suffix_enable, 0); ASSERT_EQ(lmp->suffix, nullptr); ASSERT_EQ(lmp->suffix2, nullptr); TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*", lmp->input->one("suffix on");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("suffix one"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(lmp->suffix, StrEq("one")); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("suffix hybrid two three"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(lmp->suffix, StrEq("two")); ASSERT_THAT(lmp->suffix2, StrEq("three")); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("suffix four"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(lmp->suffix, StrEq("four")); ASSERT_EQ(lmp->suffix2, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("suffix off"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->suffix_enable, 0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("suffix on"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->suffix_enable, 1); TEST_FAILURE(".*ERROR: Illegal suffix command.*", lmp->input->one("suffix");); TEST_FAILURE(".*ERROR: Illegal suffix command.*", lmp->input->one("suffix hybrid");); TEST_FAILURE(".*ERROR: Illegal suffix command.*", lmp->input->one("suffix hybrid one");); } TEST_F(SimpleCommandsTest, Thermo) { ASSERT_EQ(lmp->output->thermo_every, 0); ASSERT_EQ(lmp->output->var_thermo, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("thermo 2"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->output->thermo_every, 2); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("variable step equal logfreq(10,3,10)"); lmp->input->one("thermo v_step"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(lmp->output->var_thermo, StrEq("step")); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("thermo 10"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->output->thermo_every, 10); ASSERT_EQ(lmp->output->var_thermo, nullptr); TEST_FAILURE(".*ERROR: Illegal thermo command.*", lmp->input->one("thermo");); TEST_FAILURE(".*ERROR: Illegal thermo command.*", lmp->input->one("thermo -1");); TEST_FAILURE(".*ERROR: Expected integer.*", lmp->input->one("thermo xxx");); } TEST_F(SimpleCommandsTest, TimeStep) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("timestep 1"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->update->dt, 1.0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("timestep 0.1"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->update->dt, 0.1); // zero timestep is legal and works (atoms don't move) if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("timestep 0.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->update->dt, 0.0); // negative timestep also creates a viable MD. if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("timestep -0.1"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->update->dt, -0.1); TEST_FAILURE(".*ERROR: Illegal timestep command.*", lmp->input->one("timestep");); TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("timestep xxx");); } TEST_F(SimpleCommandsTest, Units) { const char *names[] = {"lj", "real", "metal", "si", "cgs", "electron", "micro", "nano"}; const double dt[] = {0.005, 1.0, 0.001, 1.0e-8, 1.0e-8, 0.001, 2.0, 0.00045}; std::size_t num = sizeof(names) / sizeof(const char *); ASSERT_EQ(num, sizeof(dt) / sizeof(double)); ASSERT_THAT(lmp->update->unit_style, StrEq("lj")); for (std::size_t i = 0; i < num; ++i) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one(fmt::format("units {}", names[i])); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(lmp->update->unit_style, StrEq(names[i])); ASSERT_EQ(lmp->update->dt, dt[i]); } if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(lmp->update->unit_style, StrEq("lj")); TEST_FAILURE(".*ERROR: Illegal units command.*", lmp->input->one("units unknown");); } TEST_F(SimpleCommandsTest, Shell) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("shell putenv TEST_VARIABLE=simpletest"); if (!verbose) ::testing::internal::GetCapturedStdout(); char *test_var = getenv("TEST_VARIABLE"); ASSERT_NE(test_var, nullptr); ASSERT_THAT(test_var, StrEq("simpletest")); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("shell putenv TEST_VARIABLE=simpletest"); lmp->input->one("shell putenv TEST_VARIABLE2=simpletest2 OTHER_VARIABLE=2"); if (!verbose) ::testing::internal::GetCapturedStdout(); char *test_var2 = getenv("TEST_VARIABLE2"); char *other_var = getenv("OTHER_VARIABLE"); ASSERT_NE(test_var2, nullptr); ASSERT_THAT(test_var2, StrEq("simpletest2")); ASSERT_NE(other_var, nullptr); ASSERT_THAT(other_var, StrEq("2")); } } // 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 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; }