/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://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 "domain.h" #include "fmt/format.h" #include "info.h" #include "input.h" #include "lammps.h" #include "lattice.h" #include "region.h" #include "utils.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 LatticeRegionTest : public ::testing::Test { protected: LAMMPS *lmp; void SetUp() override { const char *args[] = {"LatticeRegionTest", "-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); lmp->input->one("units metal"); if (!verbose) ::testing::internal::GetCapturedStdout(); } void TearDown() override { if (!verbose) ::testing::internal::CaptureStdout(); delete lmp; if (!verbose) ::testing::internal::GetCapturedStdout(); } }; TEST_F(LatticeRegionTest, lattice_none) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("lattice none 2.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::NONE); ASSERT_EQ(lattice->xlattice, 2.0); ASSERT_EQ(lattice->ylattice, 2.0); ASSERT_EQ(lattice->zlattice, 2.0); ASSERT_EQ(lattice->nbasis, 0); ASSERT_EQ(lattice->basis, nullptr); TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice");); TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice xxx");); TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice none 1.0 origin");); TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("lattice none xxx");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units lj"); lmp->input->one("lattice none 1.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lattice->xlattice, 1.0); ASSERT_EQ(lattice->ylattice, 1.0); ASSERT_EQ(lattice->zlattice, 1.0); } TEST_F(LatticeRegionTest, lattice_sc) { ::testing::internal::CaptureStdout(); lmp->input->one("lattice sc 2.0"); auto output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 2.0* 2.0* 2.0*.*")); auto lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::SC); ASSERT_EQ(lattice->xlattice, 2.0); ASSERT_EQ(lattice->ylattice, 2.0); ASSERT_EQ(lattice->zlattice, 2.0); ASSERT_EQ(lattice->nbasis, 1); ASSERT_NE(lattice->basis, nullptr); ASSERT_EQ(lattice->a1[0], 1.0); ASSERT_EQ(lattice->a1[1], 0.0); ASSERT_EQ(lattice->a1[2], 0.0); ASSERT_EQ(lattice->a2[0], 0.0); ASSERT_EQ(lattice->a2[1], 1.0); ASSERT_EQ(lattice->a2[2], 0.0); ASSERT_EQ(lattice->a3[0], 0.0); ASSERT_EQ(lattice->a3[1], 0.0); ASSERT_EQ(lattice->a3[2], 1.0); ASSERT_EQ(lattice->basis[0][0], 0.0); ASSERT_EQ(lattice->basis[0][1], 0.0); ASSERT_EQ(lattice->basis[0][2], 0.0); TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice sc 1.0 origin 1.0 1.0 1.0");); TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice sc 1.0 origin 1.0");); TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("lattice sc 1.0 origin xxx 1.0 1.0");); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units lj"); lmp->input->one("lattice sc 2.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_DOUBLE_EQ(lattice->xlattice, pow(0.5, 1.0 / 3.0)); ASSERT_DOUBLE_EQ(lattice->ylattice, pow(0.5, 1.0 / 3.0)); ASSERT_DOUBLE_EQ(lattice->zlattice, pow(0.5, 1.0 / 3.0)); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("dimension 2"); if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", lmp->input->one("lattice sc 1.0");); } TEST_F(LatticeRegionTest, lattice_bcc) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("lattice bcc 4.2 orient x 1 1 0 orient y -1 1 0"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::BCC); ASSERT_DOUBLE_EQ(lattice->xlattice, sqrt(2.0) * 4.2); ASSERT_DOUBLE_EQ(lattice->ylattice, sqrt(2.0) * 4.2); ASSERT_DOUBLE_EQ(lattice->zlattice, 4.2); ASSERT_EQ(lattice->nbasis, 2); ASSERT_EQ(lattice->basis[0][0], 0.0); ASSERT_EQ(lattice->basis[0][1], 0.0); ASSERT_EQ(lattice->basis[0][2], 0.0); ASSERT_EQ(lattice->basis[1][0], 0.5); ASSERT_EQ(lattice->basis[1][1], 0.5); ASSERT_EQ(lattice->basis[1][2], 0.5); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("dimension 2"); if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", lmp->input->one("lattice bcc 1.0");); } TEST_F(LatticeRegionTest, lattice_fcc) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("lattice fcc 3.5 origin 0.5 0.5 0.5"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::FCC); ASSERT_DOUBLE_EQ(lattice->xlattice, 3.5); ASSERT_DOUBLE_EQ(lattice->ylattice, 3.5); ASSERT_DOUBLE_EQ(lattice->zlattice, 3.5); ASSERT_EQ(lattice->nbasis, 4); ASSERT_EQ(lattice->basis[0][0], 0.0); ASSERT_EQ(lattice->basis[0][1], 0.0); ASSERT_EQ(lattice->basis[0][2], 0.0); ASSERT_EQ(lattice->basis[1][0], 0.5); ASSERT_EQ(lattice->basis[1][1], 0.5); ASSERT_EQ(lattice->basis[1][2], 0.0); ASSERT_EQ(lattice->basis[2][0], 0.5); ASSERT_EQ(lattice->basis[2][1], 0.0); ASSERT_EQ(lattice->basis[2][2], 0.5); ASSERT_EQ(lattice->basis[3][0], 0.0); ASSERT_EQ(lattice->basis[3][1], 0.5); ASSERT_EQ(lattice->basis[3][2], 0.5); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("dimension 2"); if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", lmp->input->one("lattice fcc 1.0");); } TEST_F(LatticeRegionTest, lattice_sq) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("dimension 2"); lmp->input->one("lattice sq 3.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::SQ); ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0); ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0); ASSERT_DOUBLE_EQ(lattice->zlattice, 3.0); ASSERT_EQ(lattice->nbasis, 1); ASSERT_EQ(lattice->basis[0][0], 0.0); ASSERT_EQ(lattice->basis[0][1], 0.0); ASSERT_EQ(lattice->basis[0][2], 0.0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("dimension 3"); if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", lmp->input->one("lattice sq 1.0");); } TEST_F(LatticeRegionTest, lattice_sq2) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("dimension 2"); lmp->input->one("lattice sq2 2.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto lattice = lmp->domain->lattice; ASSERT_EQ(lattice->style, Lattice::SQ2); ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0); ASSERT_DOUBLE_EQ(lattice->ylattice, 2.0); ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0); ASSERT_EQ(lattice->nbasis, 2); ASSERT_EQ(lattice->basis[0][0], 0.0); ASSERT_EQ(lattice->basis[0][1], 0.0); ASSERT_EQ(lattice->basis[0][2], 0.0); ASSERT_EQ(lattice->basis[1][0], 0.5); ASSERT_EQ(lattice->basis[1][1], 0.5); ASSERT_EQ(lattice->basis[1][2], 0.0); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("dimension 3"); if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*", lmp->input->one("lattice sq2 1.0");); } } // 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; }