324 lines
12 KiB
C++
324 lines
12 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 "MANYBODY/pair_comb.h"
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#include "MANYBODY/pair_comb3.h"
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#include "MANYBODY/pair_gw.h"
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#include "MANYBODY/pair_gw_zbl.h"
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#include "MANYBODY/pair_nb3b_harmonic.h"
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#include "MANYBODY/pair_sw.h"
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#include "MANYBODY/pair_tersoff.h"
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#include "MANYBODY/pair_tersoff_mod.h"
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#include "MANYBODY/pair_tersoff_mod_c.h"
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#include "MANYBODY/pair_tersoff_zbl.h"
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#include "MANYBODY/pair_vashishta.h"
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#include "USER-MISC/pair_tersoff_table.h"
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#include "info.h"
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#include "input.h"
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#include "potential_file_reader.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include <cstring>
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#include <iostream>
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#include <mpi.h>
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#include <vector>
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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 namespace LAMMPS_NS;
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using ::testing::MatchesRegex;
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using utils::split_words;
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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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// whether to print verbose output (i.e. not capturing LAMMPS screen output).
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bool verbose = false;
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const int LAMMPS_NS::PairSW::NPARAMS_PER_LINE;
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const int LAMMPS_NS::PairComb::NPARAMS_PER_LINE;
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const int LAMMPS_NS::PairComb3::NPARAMS_PER_LINE;
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const int LAMMPS_NS::PairTersoff::NPARAMS_PER_LINE;
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const int LAMMPS_NS::PairTersoffMOD::NPARAMS_PER_LINE;
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const int LAMMPS_NS::PairTersoffMODC::NPARAMS_PER_LINE;
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const int LAMMPS_NS::PairTersoffZBL::NPARAMS_PER_LINE;
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const int LAMMPS_NS::PairGW::NPARAMS_PER_LINE;
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const int LAMMPS_NS::PairGWZBL::NPARAMS_PER_LINE;
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const int LAMMPS_NS::PairNb3bHarmonic::NPARAMS_PER_LINE;
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const int LAMMPS_NS::PairVashishta::NPARAMS_PER_LINE;
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const int LAMMPS_NS::PairTersoffTable::NPARAMS_PER_LINE;
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class PotentialFileReaderTest : 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[] = {
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"PotentialFileReaderTest", "-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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// open for native units
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TEST_F(PotentialFileReaderTest, Sw_native)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairSW::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
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}
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// open with supported conversion enabled
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TEST_F(PotentialFileReaderTest, Sw_conv)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units real");
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PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::METAL2REAL);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairSW::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
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}
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// open without conversion enabled
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TEST_F(PotentialFileReaderTest, Sw_noconv)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units real");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR on proc.*potential.*requires metal units but real.*",
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PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::REAL2METAL););
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}
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TEST_F(PotentialFileReaderTest, Comb)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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PotentialFileReader reader(lmp, "ffield.comb", "COMB");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairComb::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairComb::NPARAMS_PER_LINE);
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}
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TEST_F(PotentialFileReaderTest, Comb3)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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PotentialFileReader reader(lmp, "ffield.comb3", "COMB3");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairComb3::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairComb3::NPARAMS_PER_LINE);
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}
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TEST_F(PotentialFileReaderTest, Tersoff)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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PotentialFileReader reader(lmp, "Si.tersoff", "Tersoff");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairTersoff::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairTersoff::NPARAMS_PER_LINE);
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}
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TEST_F(PotentialFileReaderTest, TersoffMod)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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PotentialFileReader reader(lmp, "Si.tersoff.mod", "Tersoff/Mod");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairTersoffMOD::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairTersoffMOD::NPARAMS_PER_LINE);
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}
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TEST_F(PotentialFileReaderTest, TersoffModC)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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PotentialFileReader reader(lmp, "Si.tersoff.modc", "Tersoff/ModC");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairTersoffMODC::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairTersoffMODC::NPARAMS_PER_LINE);
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}
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TEST_F(PotentialFileReaderTest, TersoffTable)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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PotentialFileReader reader(lmp, "Si.tersoff", "TersoffTable");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairTersoffTable::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairTersoffTable::NPARAMS_PER_LINE);
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}
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TEST_F(PotentialFileReaderTest, TersoffZBL)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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PotentialFileReader reader(lmp, "SiC.tersoff.zbl", "Tersoff/ZBL");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairTersoffZBL::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairTersoffZBL::NPARAMS_PER_LINE);
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}
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TEST_F(PotentialFileReaderTest, GW)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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PotentialFileReader reader(lmp, "SiC.gw", "GW");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairGW::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairGW::NPARAMS_PER_LINE);
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}
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TEST_F(PotentialFileReaderTest, GWZBL)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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PotentialFileReader reader(lmp, "SiC.gw.zbl", "GW/ZBL");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairGWZBL::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairGWZBL::NPARAMS_PER_LINE);
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}
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TEST_F(PotentialFileReaderTest, Nb3bHarmonic)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units real");
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PotentialFileReader reader(lmp, "MOH.nb3b.harmonic", "NB3B Harmonic");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairNb3bHarmonic::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairNb3bHarmonic::NPARAMS_PER_LINE);
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}
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TEST_F(PotentialFileReaderTest, Vashishta)
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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PotentialFileReader reader(lmp, "SiC.vashishta", "Vashishta");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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auto line = reader.next_line(PairVashishta::NPARAMS_PER_LINE);
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ASSERT_EQ(utils::count_words(line), PairVashishta::NPARAMS_PER_LINE);
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}
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TEST_F(PotentialFileReaderTest, UnitConvert)
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{
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PotentialFileReader *reader;
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int unit_convert, flag;
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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unit_convert = reader->get_unit_convert();
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ASSERT_EQ(unit_convert, 0);
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delete reader;
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if (!verbose) ::testing::internal::CaptureStdout();
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flag = utils::get_supported_conversions(utils::UNKNOWN);
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reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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unit_convert = reader->get_unit_convert();
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ASSERT_EQ(unit_convert, 0);
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delete reader;
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if (!verbose) ::testing::internal::CaptureStdout();
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flag = utils::get_supported_conversions(utils::ENERGY);
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reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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unit_convert = reader->get_unit_convert();
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ASSERT_EQ(unit_convert, 0);
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delete reader;
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if (!verbose) ::testing::internal::CaptureStdout();
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flag = utils::get_supported_conversions(utils::ENERGY);
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lmp->input->one("units real");
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reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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unit_convert = reader->get_unit_convert();
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ASSERT_EQ(unit_convert, utils::METAL2REAL);
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delete reader;
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}
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int main(int argc, char **argv)
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{
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MPI_Init(&argc, &argv);
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::testing::InitGoogleMock(&argc, argv);
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if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
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std::cout << "Warning: using OpenMPI without exceptions. "
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"Death tests will be skipped\n";
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// handle arguments passed via environment variable
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if (const char *var = getenv("TEST_ARGS")) {
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std::vector<std::string> env = split_words(var);
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for (auto arg : env) {
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if (arg == "-v") {
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verbose = true;
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}
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}
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}
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if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
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int rv = RUN_ALL_TESTS();
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MPI_Finalize();
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return rv;
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}
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