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cea4298946f8be5a7c605e6d1f9d55abb32ca8cd
lammps/unittest/c-library/test_library_properties.cpp
Axel Kohlmeyer cea4298946 silence LAMMPS output, if requested
2021-04-03 10:25:03 -04:00

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// unit tests for checking and changing simulation properties through the library interface
#include "lammps.h"
#include "library.h"
#include "lmptype.h"
#include <string>
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "test_main.h"
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
using ::LAMMPS_NS::tagint;
using ::testing::HasSubstr;
using ::testing::StartsWith;
using ::testing::StrEq;
class LibraryProperties : public ::testing::Test {
protected:
void *lmp;
std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
LibraryProperties(){};
~LibraryProperties() override{};
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none",
"-echo", "screen", "-nocite",
"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
lmp = lammps_open_no_mpi(argc, argv, NULL);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_THAT(output, StartsWith("LAMMPS ("));
}
void TearDown() override
{
::testing::internal::CaptureStdout();
lammps_close(lmp);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
lmp = nullptr;
}
};
TEST_F(LibraryProperties, version)
{
EXPECT_LT(20200917, lammps_version(lmp));
};
TEST_F(LibraryProperties, memory_usage)
{
double meminfo[3];
lammps_memory_usage(lmp, meminfo);
EXPECT_GT(meminfo[0], 0.0);
#if defined(__linux__) || defined(_WIN32)
EXPECT_GE(meminfo[1], 0.0);
#endif
#if !defined(__INTEL_LLVM_COMPILER)
EXPECT_GT(meminfo[2], 0.0);
#endif
};
TEST_F(LibraryProperties, get_mpi_comm)
{
int f_comm = lammps_get_mpi_comm(lmp);
if (lammps_config_has_mpi_support())
EXPECT_GE(f_comm, 0);
else
EXPECT_EQ(f_comm, -1);
};
TEST_F(LibraryProperties, natoms)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_get_natoms(lmp), 29);
};
TEST_F(LibraryProperties, thermo)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
lammps_command(lmp, "run 2 post no");
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_EQ(lammps_get_thermo(lmp, "step"), 2);
EXPECT_EQ(lammps_get_thermo(lmp, "atoms"), 29);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
};
TEST_F(LibraryProperties, box)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
lammps_command(lmp, "run 2 post no");
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
double boxlo[3], boxhi[3], xy, yz, xz;
int pflags[3], boxflag;
lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
EXPECT_DOUBLE_EQ(boxlo[0], -6.024572);
EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
EXPECT_DOUBLE_EQ(boxhi[1], 7.307134);
EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
EXPECT_DOUBLE_EQ(xy, 0.0);
EXPECT_DOUBLE_EQ(yz, 0.0);
EXPECT_DOUBLE_EQ(xz, 0.0);
EXPECT_EQ(pflags[0], 1);
EXPECT_EQ(pflags[1], 1);
EXPECT_EQ(pflags[2], 1);
EXPECT_EQ(boxflag, 0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "change_box all boundary p p f triclinic xy final 0.5");
lammps_command(lmp, "fix box all box/relax x 0.0 y 0.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
EXPECT_DOUBLE_EQ(boxlo[0], -6.024572);
EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
EXPECT_DOUBLE_EQ(boxhi[1], 7.307134);
EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
EXPECT_DOUBLE_EQ(xy, 0.5);
EXPECT_DOUBLE_EQ(yz, 0.0);
EXPECT_DOUBLE_EQ(xz, 0.0);
EXPECT_EQ(pflags[0], 1);
EXPECT_EQ(pflags[1], 1);
EXPECT_EQ(pflags[2], 0);
EXPECT_EQ(boxflag, 1);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellbeta"), 90.0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellgamma"), 88.090847567003621);
boxlo[0] = -6.1;
boxhi[1] = 7.3;
xy = 0.1;
if (!verbose) ::testing::internal::CaptureStdout();
lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz);
if (!verbose) ::testing::internal::GetCapturedStdout();
lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
EXPECT_DOUBLE_EQ(boxlo[0], -6.1);
EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
EXPECT_DOUBLE_EQ(boxhi[1], 7.3);
EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
EXPECT_DOUBLE_EQ(xy, 0.1);
EXPECT_DOUBLE_EQ(yz, 0.0);
EXPECT_DOUBLE_EQ(xz, 0.0);
EXPECT_EQ(pflags[0], 1);
EXPECT_EQ(pflags[1], 1);
EXPECT_EQ(pflags[2], 0);
EXPECT_EQ(boxflag, 1);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3390.3580784497199);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellgamma"), 89.61785205109274);
};
TEST_F(LibraryProperties, setting)
{
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 4);
#else
EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 8);
#endif
#if defined(LAMMPS_BIGBIG)
EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 8);
EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 8);
#else
EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 4);
EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 4);
#endif
EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "dimension"), 2);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "world_size"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "world_rank"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "universe_size"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "universe_rank"), 0);
EXPECT_GT(lammps_extract_setting(lmp, "nthreads"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "newton_pair"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "newton_bond"), 1);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "newton off");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "newton_pair"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "newton_bond"), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "newton on off");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "newton_pair"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "newton_bond"), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "newton off on");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "newton_pair"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "newton_bond"), 1);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "newton on");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "newton_pair"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "newton_bond"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "ntypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nbondtypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nangletypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedraltypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nimpropertypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "UNKNOWN"), -1);
if (lammps_has_style(lmp, "atom", "full")) {
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
lammps_command(lmp, "run 2 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "dimension"), 3);
EXPECT_EQ(lammps_extract_setting(lmp, "nlocal"), 29);
EXPECT_EQ(lammps_extract_setting(lmp, "nghost"), 518);
EXPECT_EQ(lammps_extract_setting(lmp, "nall"), 547);
EXPECT_EQ(lammps_extract_setting(lmp, "nmax"), 16384);
EXPECT_EQ(lammps_extract_setting(lmp, "ntypes"), 5);
EXPECT_EQ(lammps_extract_setting(lmp, "nbondtypes"), 5);
EXPECT_EQ(lammps_extract_setting(lmp, "nangletypes"), 4);
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedraltypes"), 5);
EXPECT_EQ(lammps_extract_setting(lmp, "nimpropertypes"), 2);
EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "radius_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "sphere_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "ellipsoid_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "omega_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "torque_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "angmom_flag"), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "change_box all triclinic");
lammps_command(lmp, "fix rmass all property/atom rmass ghost yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 1);
}
};
TEST_F(LibraryProperties, global)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
lammps_command(lmp, "run 2 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_global_datatype(lmp, "UNKNOWN"), -1);
EXPECT_EQ(lammps_extract_global(lmp, "UNKNOWN"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "units"), LAMMPS_STRING);
char *c_ptr = (char *)lammps_extract_global(lmp, "units");
EXPECT_THAT(c_ptr, StrEq("real"));
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT);
int *i_ptr = (int *)lammps_extract_global(lmp, "ntimestep");
EXPECT_EQ((*i_ptr), 2);
#else
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT64);
int64_t *b_ptr = (int64_t *)lammps_extract_global(lmp, "ntimestep");
EXPECT_EQ((*b_ptr), 2);
#endif
EXPECT_EQ(lammps_extract_global_datatype(lmp, "dt"), LAMMPS_DOUBLE);
double *d_ptr = (double *)lammps_extract_global(lmp, "dt");
EXPECT_DOUBLE_EQ((*d_ptr), 0.1);
};
class AtomProperties : public ::testing::Test {
protected:
void *lmp;
AtomProperties(){};
~AtomProperties() override{};
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
lmp = lammps_open_no_mpi(argc, argv, NULL);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_THAT(output, StartsWith("LAMMPS ("));
::testing::internal::CaptureStdout();
lammps_command(lmp, "region box block 0 2 0 2 0 2");
lammps_command(lmp, "create_box 1 box");
lammps_command(lmp, "mass 1 3.0");
lammps_command(lmp, "create_atoms 1 single 1.0 1.0 1.5");
lammps_command(lmp, "create_atoms 1 single 0.2 0.1 0.1");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
}
void TearDown() override
{
::testing::internal::CaptureStdout();
lammps_close(lmp);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
lmp = nullptr;
}
};
TEST_F(AtomProperties, invalid)
{
ASSERT_EQ(lammps_extract_atom(lmp, "UNKNOWN"), nullptr);
}
TEST_F(AtomProperties, mass)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "mass"), LAMMPS_DOUBLE);
double *mass = (double *)lammps_extract_atom(lmp, "mass");
ASSERT_NE(mass, nullptr);
ASSERT_DOUBLE_EQ(mass[1], 3.0);
}
TEST_F(AtomProperties, id)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "id"), LAMMPS_TAGINT);
tagint *id = (tagint *)lammps_extract_atom(lmp, "id");
ASSERT_NE(id, nullptr);
ASSERT_EQ(id[0], 1);
ASSERT_EQ(id[1], 2);
}
TEST_F(AtomProperties, type)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "type"), LAMMPS_INT);
int *type = (int *)lammps_extract_atom(lmp, "type");
ASSERT_NE(type, nullptr);
ASSERT_EQ(type[0], 1);
ASSERT_EQ(type[1], 1);
}
TEST_F(AtomProperties, position)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "x"), LAMMPS_DOUBLE_2D);
double **x = (double **)lammps_extract_atom(lmp, "x");
ASSERT_NE(x, nullptr);
EXPECT_DOUBLE_EQ(x[0][0], 1.0);
EXPECT_DOUBLE_EQ(x[0][1], 1.0);
EXPECT_DOUBLE_EQ(x[0][2], 1.5);
EXPECT_DOUBLE_EQ(x[1][0], 0.2);
EXPECT_DOUBLE_EQ(x[1][1], 0.1);
EXPECT_DOUBLE_EQ(x[1][2], 0.1);
}
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