Cleanup (34456294) · Commits · 郑智淋 / lammps

unittest/force-styles/angle_style.cpp

+19 −17

Original line number	Diff line number	Diff line
		@@ -49,7 +49,9 @@
		using ::testing::StartsWith;
		using ::testing::HasSubstr;

		void cleanup_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		using namespace LAMMPS_NS;

		void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
		{
		std::string name;

		@@ -62,16 +64,16 @@ void cleanup_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		delete lmp;
		}

		LAMMPS_NS::LAMMPS init_lammps(int argc, char *argv,
		LAMMPS init_lammps(int argc, char *argv,
		const TestConfig &cfg,
		const bool newton=true)
		{
		LAMMPS_NS::LAMMPS *lmp;
		LAMMPS *lmp;

		lmp = new LAMMPS_NS::LAMMPS(argc, argv, MPI_COMM_WORLD);
		lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);

		// check if prerequisite styles are available
		LAMMPS_NS::Info *info = new LAMMPS_NS::Info(lmp);
		Info *info = new Info(lmp);
		int nfail = 0;
		for (auto prerequisite : cfg.prerequisites) {
		std::string style = prerequisite.second;
		@@ -128,7 +130,7 @@ LAMMPS_NS::LAMMPS init_lammps(int argc, char *argv,
		return lmp;
		}

		void run_lammps(LAMMPS_NS::LAMMPS *lmp)
		void run_lammps(LAMMPS *lmp)
		{
		lmp->input->one("fix 1 all nve");
		lmp->input->one("compute pe all pe/atom");
		@@ -138,7 +140,7 @@ void run_lammps(LAMMPS_NS::LAMMPS *lmp)
		lmp->input->one("run 4 post no");
		}

		void restart_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
		{
		lmp->input->one("clear");
		std::string cmd("read_restart ");
		@@ -161,7 +163,7 @@ void restart_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		lmp->input->one("run 0 post no");
		}

		void data_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
		{
		lmp->input->one("clear");
		lmp->input->one("variable angle_style delete");
		@@ -201,7 +203,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
		const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite" };
		char argv = (char )args;
		int argc = sizeof(args)/sizeof(char *);
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,config);
		LAMMPS *lmp = init_lammps(argc,argv,config);
		if (!lmp) {
		std::cerr << "One or more prerequisite styles are not available "
		"in this LAMMPS configuration:\n";
		@@ -288,7 +290,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
		// init_forces
		block.clear();
		double **f = lmp->atom->f;
		LAMMPS_NS::tagint *tag = lmp->atom->tag;
		tagint *tag = lmp->atom->tag;
		for (int i=0; i < natoms; ++i) {
		snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
		(int)tag[i], f[i][0], f[i][1], f[i][2]);
		@@ -328,7 +330,7 @@ TEST(AngleStyle, plain) {
		int argc = sizeof(args)/sizeof(char *);

		::testing::internal::CaptureStdout();
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		std::string output = ::testing::internal::GetCapturedStdout();

		if (!lmp) {
		@@ -350,7 +352,7 @@ TEST(AngleStyle, plain) {

		double epsilon = test_config.epsilon;
		double **f=lmp->atom->f;
		LAMMPS_NS::tagint *tag=lmp->atom->tag;
		tagint *tag=lmp->atom->tag;
		ErrorStats stats;
		stats.reset();
		const std::vector<coord_t> &f_ref = test_config.init_forces;
		@@ -363,7 +365,7 @@ TEST(AngleStyle, plain) {
		if (print_stats)
		std::cerr << "init_forces stats, newton on: " << stats << std::endl;

		LAMMPS_NS::Angle *angle = lmp->force->angle;
		Angle *angle = lmp->force->angle;
		double *stress = angle->virial;
		stats.reset();
		EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
		@@ -555,14 +557,14 @@ TEST(AngleStyle, plain) {
		};

		TEST(AngleStyle, omp) {
		if (!LAMMPS_NS::LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
		if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
		const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen",
		"-nocite", "-pk", "omp", "4", "-sf", "omp"};
		char argv = (char )args;
		int argc = sizeof(args)/sizeof(char *);

		::testing::internal::CaptureStdout();
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		std::string output = ::testing::internal::GetCapturedStdout();

		if (!lmp) {
		@@ -585,7 +587,7 @@ TEST(AngleStyle, omp) {
		// relax error a bit for USER-OMP package
		double epsilon = 5.0*test_config.epsilon;
		double **f=lmp->atom->f;
		LAMMPS_NS::tagint *tag=lmp->atom->tag;
		tagint *tag=lmp->atom->tag;
		const std::vector<coord_t> &f_ref = test_config.init_forces;
		ErrorStats stats;
		stats.reset();
		@@ -597,7 +599,7 @@ TEST(AngleStyle, omp) {
		if (print_stats)
		std::cerr << "init_forces stats, newton on: " << stats << std::endl;

		LAMMPS_NS::Angle *angle = lmp->force->angle;
		Angle *angle = lmp->force->angle;
		double *stress = angle->virial;

		stats.reset();

unittest/force-styles/bond_style.cpp

+22 −21

Original line number	Diff line number	Diff line
		@@ -49,8 +49,9 @@
		using ::testing::StartsWith;
		using ::testing::HasSubstr;

		using namespace LAMMPS_NS;

		void cleanup_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
		{
		std::string name;

		@@ -63,16 +64,16 @@ void cleanup_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		delete lmp;
		}

		LAMMPS_NS::LAMMPS init_lammps(int argc, char *argv,
		LAMMPS init_lammps(int argc, char *argv,
		const TestConfig &cfg,
		const bool newton=true)
		{
		LAMMPS_NS::LAMMPS *lmp;
		LAMMPS *lmp;

		lmp = new LAMMPS_NS::LAMMPS(argc, argv, MPI_COMM_WORLD);
		lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);

		// check if prerequisite styles are available
		LAMMPS_NS::Info *info = new LAMMPS_NS::Info(lmp);
		Info *info = new Info(lmp);
		int nfail = 0;
		for (auto prerequisite : cfg.prerequisites) {
		std::string style = prerequisite.second;
		@@ -130,7 +131,7 @@ LAMMPS_NS::LAMMPS init_lammps(int argc, char *argv,
		return lmp;
		}

		void run_lammps(LAMMPS_NS::LAMMPS *lmp)
		void run_lammps(LAMMPS *lmp)
		{
		lmp->input->one("fix 1 all nve");
		lmp->input->one("compute pe all pe/atom");
		@@ -140,7 +141,7 @@ void run_lammps(LAMMPS_NS::LAMMPS *lmp)
		lmp->input->one("run 4 post no");
		}

		void restart_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
		{
		lmp->input->one("clear");
		std::string cmd("read_restart ");
		@@ -163,7 +164,7 @@ void restart_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		lmp->input->one("run 0 post no");
		}

		void data_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
		{
		lmp->input->one("clear");
		lmp->input->one("variable bond_style delete");
		@@ -202,7 +203,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
		const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite" };
		char argv = (char )args;
		int argc = sizeof(args)/sizeof(char *);
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,config);
		LAMMPS *lmp = init_lammps(argc,argv,config);
		if (!lmp) {
		std::cerr << "One or more prerequisite styles are not available "
		"in this LAMMPS configuration:\n";
		@@ -289,7 +290,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
		// init_forces
		block.clear();
		double **f = lmp->atom->f;
		LAMMPS_NS::tagint *tag = lmp->atom->tag;
		tagint *tag = lmp->atom->tag;
		for (int i=0; i < natoms; ++i) {
		snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
		(int)tag[i], f[i][0], f[i][1], f[i][2]);
		@@ -329,7 +330,7 @@ TEST(BondStyle, plain) {
		int argc = sizeof(args)/sizeof(char *);

		::testing::internal::CaptureStdout();
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		std::string output = ::testing::internal::GetCapturedStdout();

		if (!lmp) {
		@@ -351,7 +352,7 @@ TEST(BondStyle, plain) {

		double epsilon = test_config.epsilon;
		double **f=lmp->atom->f;
		LAMMPS_NS::tagint *tag=lmp->atom->tag;
		tagint *tag=lmp->atom->tag;
		ErrorStats stats;
		stats.reset();
		const std::vector<coord_t> &f_ref = test_config.init_forces;
		@@ -364,7 +365,7 @@ TEST(BondStyle, plain) {
		if (print_stats)
		std::cerr << "init_forces stats, newton on: " << stats << std::endl;

		LAMMPS_NS::Bond *bond = lmp->force->bond;
		Bond *bond = lmp->force->bond;
		double *stress = bond->virial;
		stats.reset();
		EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
		@@ -556,14 +557,14 @@ TEST(BondStyle, plain) {
		};

		TEST(BondStyle, omp) {
		if (!LAMMPS_NS::LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
		if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
		const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen",
		"-nocite", "-pk", "omp", "4", "-sf", "omp"};
		char argv = (char )args;
		int argc = sizeof(args)/sizeof(char *);

		::testing::internal::CaptureStdout();
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		std::string output = ::testing::internal::GetCapturedStdout();

		if (!lmp) {
		@@ -586,7 +587,7 @@ TEST(BondStyle, omp) {
		// relax error a bit for USER-OMP package
		double epsilon = 5.0*test_config.epsilon;
		double **f=lmp->atom->f;
		LAMMPS_NS::tagint *tag=lmp->atom->tag;
		tagint *tag=lmp->atom->tag;
		const std::vector<coord_t> &f_ref = test_config.init_forces;
		ErrorStats stats;
		stats.reset();
		@@ -598,7 +599,7 @@ TEST(BondStyle, omp) {
		if (print_stats)
		std::cerr << "init_forces stats, newton on: " << stats << std::endl;

		LAMMPS_NS::Bond *bond = lmp->force->bond;
		Bond *bond = lmp->force->bond;
		double *stress = bond->virial;

		stats.reset();
		@@ -736,7 +737,7 @@ TEST(BondStyle, single) {

		// create a LAMMPS instance with standard settings to detect the number of atom types
		if (!verbose) ::testing::internal::CaptureStdout();
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config);
		LAMMPS *lmp = init_lammps(argc,argv,test_config);
		if (!verbose) ::testing::internal::GetCapturedStdout();
		if (!lmp) {
		std::cerr << "One or more prerequisite styles are not available "
		@@ -760,7 +761,7 @@ TEST(BondStyle, single) {
		GTEST_SKIP();
		}

		LAMMPS_NS::Bond *bond = lmp->force->bond;
		Bond *bond = lmp->force->bond;

		// now start over
		if (!verbose) ::testing::internal::CaptureStdout();
		@@ -990,7 +991,7 @@ TEST(BondStyle, extract) {
		int argc = sizeof(args)/sizeof(char *);

		if (!verbose) ::testing::internal::CaptureStdout();
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		if (!verbose) ::testing::internal::GetCapturedStdout();

		if (!lmp) {
		@@ -1002,7 +1003,7 @@ TEST(BondStyle, extract) {
		}
		GTEST_SKIP();
		}
		LAMMPS_NS::Bond *bond = lmp->force->bond;
		Bond *bond = lmp->force->bond;
		void *ptr = nullptr;
		int dim = 0;
		for (auto extract : test_config.extract) {

unittest/force-styles/pair_style.cpp

+32 −33

Original line number	Diff line number	Diff line
		@@ -49,7 +49,9 @@
		using ::testing::StartsWith;
		using ::testing::HasSubstr;

		void cleanup_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		using namespace LAMMPS_NS;

		void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
		{
		std::string name;

		@@ -62,16 +64,16 @@ void cleanup_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		delete lmp;
		}

		LAMMPS_NS::LAMMPS init_lammps(int argc, char *argv,
		LAMMPS init_lammps(int argc, char *argv,
		const TestConfig &cfg,
		const bool newton=true)
		{
		LAMMPS_NS::LAMMPS *lmp;
		LAMMPS *lmp;

		lmp = new LAMMPS_NS::LAMMPS(argc, argv, MPI_COMM_WORLD);
		lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);

		// check if prerequisite styles are available
		LAMMPS_NS::Info *info = new LAMMPS_NS::Info(lmp);
		Info *info = new Info(lmp);
		int nfail = 0;
		for (auto prerequisite : cfg.prerequisites) {
		std::string style = prerequisite.second;
		@@ -90,7 +92,7 @@ LAMMPS_NS::LAMMPS init_lammps(int argc, char *argv,
		if (nfail > 0) {
		delete info;
		cleanup_lammps(lmp,cfg);
		return NULL;
		return nullptr;
		}

		if (newton) {
		@@ -128,7 +130,7 @@ LAMMPS_NS::LAMMPS init_lammps(int argc, char *argv,
		return lmp;
		}

		void run_lammps(LAMMPS_NS::LAMMPS *lmp)
		void run_lammps(LAMMPS *lmp)
		{
		lmp->input->one("fix 1 all nve");
		lmp->input->one("compute pe all pe/atom");
		@@ -138,7 +140,7 @@ void run_lammps(LAMMPS_NS::LAMMPS *lmp)
		lmp->input->one("run 4 post no");
		}

		void restart_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
		{
		lmp->input->one("clear");
		std::string cmd("read_restart ");
		@@ -161,7 +163,7 @@ void restart_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		lmp->input->one("run 0 post no");
		}

		void data_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
		{
		lmp->input->one("clear");
		lmp->input->one("variable pair_style delete");
		@@ -192,9 +194,6 @@ void data_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
		lmp->input->one("run 0 post no");
		}

		// read/parse yaml file


		// re-generate yaml file with current settings.

		void generate_yaml_file(const char *outfile, const TestConfig &config)
		@@ -203,7 +202,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
		const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite" };
		char argv = (char )args;
		int argc = sizeof(args)/sizeof(char *);
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,config);
		LAMMPS *lmp = init_lammps(argc,argv,config);
		if (!lmp) {
		std::cerr << "One or more prerequisite styles are not available "
		"in this LAMMPS configuration:\n";
		@@ -293,7 +292,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
		// init_forces
		block.clear();
		double **f = lmp->atom->f;
		LAMMPS_NS::tagint *tag = lmp->atom->tag;
		tagint *tag = lmp->atom->tag;
		for (int i=0; i < natoms; ++i) {
		snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
		(int)tag[i], f[i][0], f[i][1], f[i][2]);
		@@ -336,7 +335,7 @@ TEST(PairStyle, plain) {
		int argc = sizeof(args)/sizeof(char *);

		::testing::internal::CaptureStdout();
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		std::string output = ::testing::internal::GetCapturedStdout();

		if (!lmp) {
		@@ -358,7 +357,7 @@ TEST(PairStyle, plain) {

		double epsilon = test_config.epsilon;
		double **f=lmp->atom->f;
		LAMMPS_NS::tagint *tag=lmp->atom->tag;
		tagint *tag=lmp->atom->tag;
		ErrorStats stats;
		stats.reset();
		const std::vector<coord_t> &f_ref = test_config.init_forces;
		@@ -371,7 +370,7 @@ TEST(PairStyle, plain) {
		if (print_stats)
		std::cerr << "init_forces stats, newton on: " << stats << std::endl;

		LAMMPS_NS::Pair *pair = lmp->force->pair;
		Pair *pair = lmp->force->pair;
		double *stress = pair->virial;
		stats.reset();
		EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
		@@ -569,14 +568,14 @@ TEST(PairStyle, plain) {
		};

		TEST(PairStyle, omp) {
		if (!LAMMPS_NS::LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
		if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
		const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen",
		"-nocite", "-pk", "omp", "4", "-sf", "omp"};
		char argv = (char )args;
		int argc = sizeof(args)/sizeof(char *);

		::testing::internal::CaptureStdout();
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		std::string output = ::testing::internal::GetCapturedStdout();

		if (!lmp) {
		@@ -599,7 +598,7 @@ TEST(PairStyle, omp) {
		// relax error a bit for USER-OMP package
		double epsilon = 5.0*test_config.epsilon;
		double **f=lmp->atom->f;
		LAMMPS_NS::tagint *tag=lmp->atom->tag;
		tagint *tag=lmp->atom->tag;
		const std::vector<coord_t> &f_ref = test_config.init_forces;
		ErrorStats stats;
		stats.reset();
		@@ -611,7 +610,7 @@ TEST(PairStyle, omp) {
		if (print_stats)
		std::cerr << "init_forces stats, newton on: " << stats << std::endl;

		LAMMPS_NS::Pair *pair = lmp->force->pair;
		Pair *pair = lmp->force->pair;
		double *stress = pair->virial;
		stats.reset();
		EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
		@@ -740,7 +739,7 @@ TEST(PairStyle, omp) {
		};

		TEST(PairStyle, intel) {
		if (!LAMMPS_NS::LAMMPS::is_installed_pkg("USER-INTEL")) GTEST_SKIP();
		if (!LAMMPS::is_installed_pkg("USER-INTEL")) GTEST_SKIP();
		const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen",
		"-nocite", "-pk", "intel", "0", "mode", "double",
		"omp", "4", "lrt", "no", "-sf", "intel"};
		@@ -748,7 +747,7 @@ TEST(PairStyle, intel) {
		int argc = sizeof(args)/sizeof(char *);

		if (!verbose) ::testing::internal::CaptureStdout();
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config);
		LAMMPS *lmp = init_lammps(argc,argv,test_config);
		std::string output;
		if (!verbose) output = ::testing::internal::GetCapturedStdout();

		@@ -782,7 +781,7 @@ TEST(PairStyle, intel) {
		ASSERT_EQ(lmp->atom->natoms,nlocal);

		double **f=lmp->atom->f;
		LAMMPS_NS::tagint *tag=lmp->atom->tag;
		tagint *tag=lmp->atom->tag;
		const std::vector<coord_t> &f_ref = test_config.init_forces;
		ErrorStats stats;
		stats.reset();
		@@ -794,7 +793,7 @@ TEST(PairStyle, intel) {
		if (print_stats)
		std::cerr << "init_forces stats:" << stats << std::endl;

		LAMMPS_NS::Pair *pair = lmp->force->pair;
		Pair *pair = lmp->force->pair;
		double *stress = pair->virial;
		stats.reset();
		EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
		@@ -855,14 +854,14 @@ TEST(PairStyle, intel) {
		};

		TEST(PairStyle, opt) {
		if (!LAMMPS_NS::LAMMPS::is_installed_pkg("OPT")) GTEST_SKIP();
		if (!LAMMPS::is_installed_pkg("OPT")) GTEST_SKIP();
		const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen",
		"-nocite", "-sf", "opt"};
		char argv = (char )args;
		int argc = sizeof(args)/sizeof(char *);

		if (!verbose) ::testing::internal::CaptureStdout();
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config);
		LAMMPS *lmp = init_lammps(argc,argv,test_config);
		std::string output;
		if (!verbose) output = ::testing::internal::GetCapturedStdout();

		@@ -886,7 +885,7 @@ TEST(PairStyle, opt) {
		// relax error a bit for OPT package
		double epsilon = 2.0*test_config.epsilon;
		double **f=lmp->atom->f;
		LAMMPS_NS::tagint *tag=lmp->atom->tag;
		tagint *tag=lmp->atom->tag;
		const std::vector<coord_t> &f_ref = test_config.init_forces;
		ErrorStats stats;
		stats.reset();
		@@ -898,7 +897,7 @@ TEST(PairStyle, opt) {
		if (print_stats)
		std::cerr << "init_forces stats:" << stats << std::endl;

		LAMMPS_NS::Pair *pair = lmp->force->pair;
		Pair *pair = lmp->force->pair;
		double *stress = pair->virial;
		stats.reset();
		EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
		@@ -965,7 +964,7 @@ TEST(PairStyle, single) {

		// create a LAMMPS instance with standard settings to detect the number of atom types
		if (!verbose) ::testing::internal::CaptureStdout();
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config);
		LAMMPS *lmp = init_lammps(argc,argv,test_config);
		if (!verbose) ::testing::internal::GetCapturedStdout();

		if (!lmp) {
		@@ -989,7 +988,7 @@ TEST(PairStyle, single) {
		GTEST_SKIP();
		}

		LAMMPS_NS::Pair *pair = lmp->force->pair;
		Pair *pair = lmp->force->pair;
		if (!pair->single_enable) {
		std::cerr << "Single method not available for pair style "
		<< test_config.pair_style << std::endl;
		@@ -1187,7 +1186,7 @@ TEST(PairStyle, extract) {
		int argc = sizeof(args)/sizeof(char *);

		if (!verbose) ::testing::internal::CaptureStdout();
		LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
		if (!verbose) ::testing::internal::GetCapturedStdout();

		if (!lmp) {
		@@ -1199,7 +1198,7 @@ TEST(PairStyle, extract) {
		}
		GTEST_SKIP();
		}
		LAMMPS_NS::Pair *pair = lmp->force->pair;
		Pair *pair = lmp->force->pair;
		void *ptr = nullptr;
		int dim = 0;
		for (auto extract : test_config.extract) {

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