more tests for properties and configuration (b4558124) · Commits · 郑智淋 / lammps

unittest/c-library/test_library_config.cpp

+64 −6

Original line number	Diff line number	Diff line
		// unit tests for checking LAMMPS configuration settings through the library interface

		#include "library.h"
		#include "lammps.h"
		#include "library.h"
		#include <string>

		#include "gmock/gmock.h"
		@@ -14,14 +14,15 @@

		using ::testing::HasSubstr;
		using ::testing::StartsWith;
		using ::testing::StrEq;

		class LAMMPS_config : public ::testing::Test {
		class LibraryConfig : public ::testing::Test {
		protected:
		void *lmp;
		std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);

		LAMMPS_config(){};
		~LAMMPS_config() override{};
		LibraryConfig(){};
		~LibraryConfig() override{};

		void SetUp() override
		{
		@@ -49,13 +50,70 @@ protected:
		}
		};

		TEST(LAMMPS_config, package_count)
		TEST(LAMMPSConfig, package_count)
		{
		EXPECT_EQ(lammps_config_package_count(), NUM_LAMMPS_PACKAGES);
		};

		TEST(LAMMPS_config, has_package)
		TEST(LAMMPSConfig, has_package)
		{
		EXPECT_EQ(lammps_config_has_package("MANYBODY"), LAMMPS_HAS_MANYBODY);
		};

		TEST(LAMMPSConfig, package_name)
		{
		char buf[128];
		int numpkgs = lammps_config_package_count();
		if (numpkgs > 0) {
		EXPECT_EQ(lammps_config_package_name(0, buf, 128), 1);
		EXPECT_EQ(lammps_config_package_name(numpkgs + 10, buf, 128), 0);
		EXPECT_THAT(buf, StrEq(""));
		} else {
		EXPECT_EQ(lammps_config_package_name(0, buf, 128), 1);
		EXPECT_THAT(buf, StrEq(""));
		}
		};

		TEST_F(LibraryConfig, has_style)
		{
		EXPECT_EQ(lammps_has_style(lmp, "atom", "atomic"), 1);
		EXPECT_EQ(lammps_has_style(lmp, "compute", "temp"), 1);
		EXPECT_EQ(lammps_has_style(lmp, "fix", "nve"), 1);
		EXPECT_EQ(lammps_has_style(lmp, "pair", "lj/cut"), 1);
		EXPECT_EQ(lammps_has_style(lmp, "bond", "zero"), 1);
		EXPECT_EQ(lammps_has_style(lmp, "dump", "custom"), 1);
		EXPECT_EQ(lammps_has_style(lmp, "region", "sphere"), 1);
		EXPECT_EQ(lammps_has_style(lmp, "xxxxx", "lj/cut"), 0);
		EXPECT_EQ(lammps_has_style(lmp, "pair", "xxxxxx"), 0);
		#if LAMMPS_HAS_MANYBODY
		EXPECT_EQ(lammps_has_style(lmp, "pair", "sw"), 1);
		#else
		EXPECT_EQ(lammps_has_style(lmp, "pair", "sw"), 0);
		#endif
		};

		TEST_F(LibraryConfig, style_count)
		{
		EXPECT_GT(lammps_style_count(lmp, "atom"), 1);
		EXPECT_GT(lammps_style_count(lmp, "bond"), 1);
		EXPECT_GT(lammps_style_count(lmp, "angle"), 1);
		EXPECT_GT(lammps_style_count(lmp, "dihedral"), 1);
		EXPECT_GT(lammps_style_count(lmp, "improper"), 1);
		EXPECT_GT(lammps_style_count(lmp, "pair"), 1);
		EXPECT_GT(lammps_style_count(lmp, "kspace"), 1);
		EXPECT_GT(lammps_style_count(lmp, "compute"), 1);
		EXPECT_GT(lammps_style_count(lmp, "fix"), 1);
		EXPECT_GT(lammps_style_count(lmp, "region"), 1);
		EXPECT_GT(lammps_style_count(lmp, "dump"), 1);
		EXPECT_GT(lammps_style_count(lmp, "integrate"), 1);
		EXPECT_GT(lammps_style_count(lmp, "minimize"), 1);
		};

		TEST_F(LibraryConfig, style_name)
		{
		char buf[128];
		int numstyles = lammps_style_count(lmp, "atom");
		EXPECT_EQ(lammps_style_name(lmp, "atom", 0, buf, 128), 1);
		EXPECT_EQ(lammps_style_name(lmp, "atom", numstyles + 10, buf, 128), 0);
		EXPECT_THAT(buf, StrEq(""));
		};

unittest/c-library/test_library_properties.cpp

+40 −9

Original line number	Diff line number	Diff line
		// unit tests for checking and changing simulation properties through the library interface

		#include "library.h"
		#include "lammps.h"
		#include "library.h"
		#include <string>

		#include "gmock/gmock.h"
		@@ -15,13 +15,13 @@
		using ::testing::HasSubstr;
		using ::testing::StartsWith;

		class LAMMPS_properties : public ::testing::Test {
		class LibraryProperties : public ::testing::Test {
		protected:
		void *lmp;
		std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);

		LAMMPS_properties(){};
		~LAMMPS_properties() override{};
		LibraryProperties(){};
		~LibraryProperties() override{};

		void SetUp() override
		{
		@@ -49,12 +49,12 @@ protected:
		}
		};

		TEST_F(LAMMPS_properties, version)
		TEST_F(LibraryProperties, version)
		{
		EXPECT_GE(20200824, lammps_version(lmp));
		};

		TEST_F(LAMMPS_properties, get_mpi_comm)
		TEST_F(LibraryProperties, get_mpi_comm)
		{
		int f_comm = lammps_get_mpi_comm(lmp);
		if (lammps_config_has_mpi_support())
		@@ -63,8 +63,9 @@ TEST_F(LAMMPS_properties, get_mpi_comm)
		EXPECT_EQ(f_comm, -1);
		};

		TEST_F(LAMMPS_properties, natoms)
		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());
		@@ -72,7 +73,7 @@ TEST_F(LAMMPS_properties, natoms)
		EXPECT_EQ(lammps_get_natoms(lmp), 29);
		};

		TEST_F(LAMMPS_properties, thermo)
		TEST_F(LibraryProperties, thermo)
		{
		if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
		std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
		@@ -86,3 +87,33 @@ TEST_F(LAMMPS_properties, thermo)
		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";
		if (!verbose) ::testing::internal::CaptureStdout();
		lammps_file(lmp, input.c_str());
		lammps_command(lmp, "run 2 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();
		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);
		};

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