88 lines
2.6 KiB
C++
88 lines
2.6 KiB
C++
// unit tests for checking and changing simulation properties through the library interface
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#include "library.h"
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#include "lammps.h"
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#include <string>
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include "test_main.h"
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#define STRINGIFY(val) XSTR(val)
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#define XSTR(val) #val
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using ::testing::HasSubstr;
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using ::testing::StartsWith;
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class LAMMPS_properties : public ::testing::Test {
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protected:
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void *lmp;
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std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
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LAMMPS_properties(){};
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~LAMMPS_properties() override{};
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void SetUp() override
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{
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const char *args[] = {"LAMMPS_test", "-log", "none",
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"-echo", "screen", "-nocite",
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"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
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char **argv = (char **)args;
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int argc = sizeof(args) / sizeof(char *);
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::testing::internal::CaptureStdout();
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lmp = lammps_open_no_mpi(argc, argv, NULL);
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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EXPECT_THAT(output, StartsWith("LAMMPS ("));
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}
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void TearDown() override
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{
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::testing::internal::CaptureStdout();
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lammps_close(lmp);
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_THAT(output, HasSubstr("Total wall time:"));
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if (verbose) std::cout << output;
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lmp = nullptr;
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}
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};
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TEST_F(LAMMPS_properties, version)
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{
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EXPECT_GE(20200824, lammps_version(lmp));
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};
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TEST_F(LAMMPS_properties, get_mpi_comm)
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{
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int f_comm = lammps_get_mpi_comm(lmp);
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if (lammps_config_has_mpi_support())
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EXPECT_GE(f_comm, 0);
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else
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EXPECT_EQ(f_comm, -1);
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};
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TEST_F(LAMMPS_properties, natoms)
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{
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std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_file(lmp, input.c_str());
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_get_natoms(lmp), 29);
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};
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TEST_F(LAMMPS_properties, thermo)
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{
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std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_file(lmp, input.c_str());
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lammps_command(lmp, "run 2 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_get_thermo(lmp, "step"), 2);
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EXPECT_EQ(lammps_get_thermo(lmp, "atoms"), 29);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
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};
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