/* ---------------------------------------------------------------------- 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 "MANYBODY/pair_comb.h" #include "MANYBODY/pair_comb3.h" #include "MANYBODY/pair_eim.h" #include "MANYBODY/pair_gw.h" #include "MANYBODY/pair_gw_zbl.h" #include "MANYBODY/pair_nb3b_harmonic.h" #include "MANYBODY/pair_sw.h" #include "MANYBODY/pair_tersoff.h" #include "MANYBODY/pair_tersoff_mod.h" #include "MANYBODY/pair_tersoff_mod_c.h" #include "MANYBODY/pair_tersoff_zbl.h" #include "MANYBODY/pair_vashishta.h" #include "USER-MISC/pair_tersoff_table.h" #include "info.h" #include "input.h" #include "lammps.h" #include "potential_file_reader.h" #include "utils.h" #include "gmock/gmock.h" #include "gtest/gtest.h" #include #include #if defined(OMPI_MAJOR_VERSION) const bool have_openmpi = true; #else const bool have_openmpi = false; #endif using namespace LAMMPS_NS; using ::testing::MatchesRegex; using utils::split_words; #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)); \ } \ } // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; const int LAMMPS_NS::PairSW::NPARAMS_PER_LINE; const int LAMMPS_NS::PairComb::NPARAMS_PER_LINE; const int LAMMPS_NS::PairComb3::NPARAMS_PER_LINE; const int LAMMPS_NS::PairTersoff::NPARAMS_PER_LINE; const int LAMMPS_NS::PairTersoffMOD::NPARAMS_PER_LINE; const int LAMMPS_NS::PairTersoffMODC::NPARAMS_PER_LINE; const int LAMMPS_NS::PairTersoffZBL::NPARAMS_PER_LINE; const int LAMMPS_NS::PairGW::NPARAMS_PER_LINE; const int LAMMPS_NS::PairGWZBL::NPARAMS_PER_LINE; const int LAMMPS_NS::PairNb3bHarmonic::NPARAMS_PER_LINE; const int LAMMPS_NS::PairVashishta::NPARAMS_PER_LINE; const int LAMMPS_NS::PairTersoffTable::NPARAMS_PER_LINE; class PotentialFileReaderTest : public ::testing::Test { protected: LAMMPS *lmp; void SetUp() override { const char *args[] = { "PotentialFileReaderTest", "-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(); } }; // open for native units TEST_F(PotentialFileReaderTest, Sw_native) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairSW::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE); } // open with supported conversion enabled TEST_F(PotentialFileReaderTest, Sw_conv) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units real"); PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::METAL2REAL); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairSW::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE); } // open without conversion enabled TEST_F(PotentialFileReaderTest, Sw_noconv) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units real"); if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR on proc.*potential.*requires metal units but real.*", PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::REAL2METAL);); } TEST_F(PotentialFileReaderTest, Comb) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); PotentialFileReader reader(lmp, "ffield.comb", "COMB"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairComb::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairComb::NPARAMS_PER_LINE); } TEST_F(PotentialFileReaderTest, Comb3) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); PotentialFileReader reader(lmp, "ffield.comb3", "COMB3"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairComb3::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairComb3::NPARAMS_PER_LINE); } TEST_F(PotentialFileReaderTest, Tersoff) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); PotentialFileReader reader(lmp, "Si.tersoff", "Tersoff"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairTersoff::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairTersoff::NPARAMS_PER_LINE); } TEST_F(PotentialFileReaderTest, TersoffMod) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); PotentialFileReader reader(lmp, "Si.tersoff.mod", "Tersoff/Mod"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairTersoffMOD::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairTersoffMOD::NPARAMS_PER_LINE); } TEST_F(PotentialFileReaderTest, TersoffModC) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); PotentialFileReader reader(lmp, "Si.tersoff.modc", "Tersoff/ModC"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairTersoffMODC::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairTersoffMODC::NPARAMS_PER_LINE); } TEST_F(PotentialFileReaderTest, TersoffTable) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); PotentialFileReader reader(lmp, "Si.tersoff", "TersoffTable"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairTersoffTable::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairTersoffTable::NPARAMS_PER_LINE); } TEST_F(PotentialFileReaderTest, TersoffZBL) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); PotentialFileReader reader(lmp, "SiC.tersoff.zbl", "Tersoff/ZBL"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairTersoffZBL::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairTersoffZBL::NPARAMS_PER_LINE); } TEST_F(PotentialFileReaderTest, GW) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); PotentialFileReader reader(lmp, "SiC.gw", "GW"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairGW::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairGW::NPARAMS_PER_LINE); } TEST_F(PotentialFileReaderTest, GWZBL) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); PotentialFileReader reader(lmp, "SiC.gw.zbl", "GW/ZBL"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairGWZBL::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairGWZBL::NPARAMS_PER_LINE); } TEST_F(PotentialFileReaderTest, Nb3bHarmonic) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units real"); PotentialFileReader reader(lmp, "MOH.nb3b.harmonic", "NB3B Harmonic"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairNb3bHarmonic::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairNb3bHarmonic::NPARAMS_PER_LINE); } TEST_F(PotentialFileReaderTest, Vashishta) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); PotentialFileReader reader(lmp, "SiC.vashishta", "Vashishta"); if (!verbose) ::testing::internal::GetCapturedStdout(); auto line = reader.next_line(PairVashishta::NPARAMS_PER_LINE); ASSERT_EQ(utils::count_words(line), PairVashishta::NPARAMS_PER_LINE); } TEST_F(PotentialFileReaderTest, UnitConvert) { PotentialFileReader *reader; int unit_convert, flag; if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber"); if (!verbose) ::testing::internal::GetCapturedStdout(); unit_convert = reader->get_unit_convert(); ASSERT_EQ(unit_convert, 0); delete reader; if (!verbose) ::testing::internal::CaptureStdout(); flag = utils::get_supported_conversions(utils::UNKNOWN); reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag); if (!verbose) ::testing::internal::GetCapturedStdout(); unit_convert = reader->get_unit_convert(); ASSERT_EQ(unit_convert, 0); delete reader; if (!verbose) ::testing::internal::CaptureStdout(); flag = utils::get_supported_conversions(utils::ENERGY); reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag); if (!verbose) ::testing::internal::GetCapturedStdout(); unit_convert = reader->get_unit_convert(); ASSERT_EQ(unit_convert, 0); delete reader; if (!verbose) ::testing::internal::CaptureStdout(); flag = utils::get_supported_conversions(utils::ENERGY); lmp->input->one("units real"); reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag); if (!verbose) ::testing::internal::GetCapturedStdout(); unit_convert = reader->get_unit_convert(); ASSERT_EQ(unit_convert, utils::METAL2REAL); delete reader; } 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; }