186 lines
6.5 KiB
C++
186 lines
6.5 KiB
C++
/* ----------------------------------------------------------------------
|
|
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 <cstdio>
|
|
#include <cstring>
|
|
#include <fstream>
|
|
#include <iostream>
|
|
#include <mpi.h>
|
|
|
|
// 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"););
|
|
}
|
|
|
|
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"););
|
|
}
|
|
|
|
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);
|
|
}
|
|
|
|
} // 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;
|
|
}
|