// unit tests for getting LAMMPS configuration through the Fortran wrapper #include "lammps.h" #include "library.h" #include "info.h" #ifdef LMP_PLUGIN #include "plugin.h" #endif #include #include "gmock/gmock.h" #include "gtest/gtest.h" extern "C" { void *f_lammps_with_args(); void f_lammps_close(); int f_lammps_version(); int f_lammps_os_info(const char*); int f_lammps_mpi_support(); int f_lammps_gzip_support(); int f_lammps_png_support(); int f_lammps_jpeg_support(); int f_lammps_ffmpeg_support(); int f_lammps_has_exceptions(); int f_lammps_has_package(const char*); int f_lammps_package_count(); char* f_lammps_package_name(int); char* f_lammps_installed_packages(int); int f_lammps_config_accelerator(const char*, const char*, const char*); int f_lammps_has_gpu(); char* f_lammps_get_gpu_info(size_t); int f_lammps_has_style(const char*, const char*); int f_lammps_style_count(const char*); char* f_lammps_style_name(const char*, int); void f_setup_has_id(); int f_lammps_has_id(const char*, const char*); int f_lammps_id_count(const char*); char* f_lammps_id_name(const char*, int); int f_lammps_plugin_count(); int f_lammps_plugin_name(); } namespace LAMMPS_NS { using ::testing::ContainsRegex; class LAMMPS_configuration : public ::testing::Test { protected: LAMMPS *lmp; std::vector style_category = {"atom","integrate","minimize", "pair","bond","angle","dihedral","improper","kspace","fix","compute", "region","dump","command"}; void SetUp() override { ::testing::internal::CaptureStdout(); lmp = (LAMMPS *)f_lammps_with_args(); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS ("); } void TearDown() override { ::testing::internal::CaptureStdout(); f_lammps_close(); std::string output = ::testing::internal::GetCapturedStdout(); EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:"); lmp = nullptr; } }; TEST_F(LAMMPS_configuration, version) { EXPECT_LT(20200917, f_lammps_version()); EXPECT_EQ(lmp->num_ver, f_lammps_version()); }; TEST_F(LAMMPS_configuration, os_info) { std::string str = platform::os_info(); EXPECT_EQ(f_lammps_os_info(str.c_str()), 1); }; TEST_F(LAMMPS_configuration, MPI_support) { #ifdef MPI_STUBS EXPECT_EQ(f_lammps_mpi_support(), 0); #else EXPECT_EQ(f_lammps_mpi_support(), 1); #endif }; TEST_F(LAMMPS_configuration, gzip_support) { EXPECT_EQ(f_lammps_gzip_support(), Info::has_gzip_support()); } TEST_F(LAMMPS_configuration, png_support) { EXPECT_EQ(f_lammps_png_support(), Info::has_png_support()); } TEST_F(LAMMPS_configuration, jpeg_support) { EXPECT_EQ(f_lammps_jpeg_support(), Info::has_jpeg_support()); } TEST_F(LAMMPS_configuration, ffmpeg_support) { EXPECT_EQ(f_lammps_ffmpeg_support(), Info::has_ffmpeg_support()); } TEST_F(LAMMPS_configuration, has_exceptions) { EXPECT_EQ(f_lammps_has_exceptions(), Info::has_exceptions()); } TEST_F(LAMMPS_configuration, has_package) { std::vector pkg_name = {"ADIOS","ASPHERE","ATC","AWPMD","BOCS","BODY","BPM", "BROWNIAN","CG-DNA","CLASS2","COLLOID","COLVARS","COMPRESS","CORESHELL","DEPEND", "DIELECTRIC","DIFFRACTION","DIPOLE","DPD-BASIC","DPD-MESO","DPD-REACT","DPD-SMOOTH","DRUDE", "EFF","ELECTRODE","EXTRA-COMPUTE","EXTRA-DUMP","EXTRA-FIX","EXTRA-MOLECULE","EXTRA-PAIR", "FEP","GPU","GRANULAR","H5MD","INTEL","INTEL/TEST","INTERLAYER","KIM","KOKKOS","KSPACE", "LATBOLTZ","LATTE","MACHDYN","MAKE","MAKE/MACHINES","MAKE/MINE","MAKE/OPTIONS","MANIFOLD", "MANYBODY","MC","MDI","MEAM","MESONT","MGPT","MISC","ML-HDNNP","ML-IAP","ML-PACE","ML-QUIP", "ML-RANN","ML-SNAP","MOFFF","MOLECULE","MOLFILE","MPIIO","MSCG","NETCDF","OPENMP","OPT", "ORIENT","PERI","PHONON","PLUGIN","PLUMED","POEMS","PTM","PYTHON","QEQ","QMMM","QTB", "REACTION","REAXFF","REPLICA","RIGID","SCAFACOS","SHOCK","SMTBQ","SPH","SPIN","SRD","STUBS", "TALLY","UEF","VORONOI","VTK","YAFF","CG-SPICA","AMOEBA"}; for (int i = 0; i < pkg_name.size(); i++) EXPECT_EQ(f_lammps_has_package(pkg_name[i].c_str()), Info::has_package(pkg_name[i])); } TEST_F(LAMMPS_configuration, package_count) { int package_count = 0; while (LAMMPS::installed_packages[package_count] != nullptr) package_count++; EXPECT_EQ(f_lammps_package_count(), package_count); }; TEST_F(LAMMPS_configuration, package_name) { int i = 0; while (LAMMPS::installed_packages[i] != nullptr) { char* name = f_lammps_package_name(i+1); // 1 in Fortran is 0 in C if (name) EXPECT_STREQ(LAMMPS::installed_packages[i], name); else EXPECT_STREQ(LAMMPS::installed_packages[i], "NOT FOUND"); std::free(name); i++; } }; TEST_F(LAMMPS_configuration, installed_packages) { const char *package_name; int npackages = lammps_config_package_count(); char *pkg; for (int i=0; i < npackages; i++) { package_name = LAMMPS::installed_packages[i]; pkg = f_lammps_installed_packages(i+1); EXPECT_STREQ(package_name, pkg); if (pkg) std::free(pkg); } }; TEST_F(LAMMPS_configuration, config_accelerator) { const int npackage = 4; const int ncategory = 2; const int nsetting_api = 7; const int nsetting_precision = 3; const std::string package[] = {"GPU","KOKKOS","INTEL","OPENMP"}; const std::string category[] = {"api","precision"}; const std::string setting_api[] = {"cuda","hip","phi","pthreads","opencl", "openmp","serial"}; const std::string setting_precision[] = {"double","mixed","single"}; for (int p=0; p < npackage; p++) { for (int c=0; c < ncategory; c++) { if (category[c] == "api") { for (int s=0; s < nsetting_api; s++) EXPECT_EQ(f_lammps_config_accelerator(package[p].c_str(), category[c].c_str(), setting_api[s].c_str()), Info::has_accelerator_feature(package[p], category[c], setting_api[s])); } else if (category[c] == "precision") { for (int s=0; s < nsetting_precision; s++) EXPECT_EQ(f_lammps_config_accelerator(package[p].c_str(), category[c].c_str(), setting_precision[s].c_str()), Info::has_accelerator_feature(package[p],category[c],setting_precision[s])); } } } }; TEST_F(LAMMPS_configuration, has_gpu) { EXPECT_EQ(Info::has_gpu_device(), f_lammps_has_gpu()); }; TEST_F(LAMMPS_configuration, get_gpu_info) { if (!Info::has_gpu_device()) GTEST_SKIP(); size_t n; std::string cpp_info = Info::get_gpu_device_info(); n = cpp_info.size(); char* f_string; f_string = f_lammps_get_gpu_info(n); EXPECT_STREQ(f_string, cpp_info.c_str()); std::free(f_string); if (n > 80) { f_string = f_lammps_get_gpu_info(80); cpp_info.resize(80); EXPECT_STREQ(f_string, cpp_info.c_str()); std::free(f_string); } }; TEST_F(LAMMPS_configuration, has_style) { Info info(lmp); for (int c = 0; c < style_category.size(); c++) { std::vector name = info.get_available_styles(style_category[c]); for (int s = 0; s < name.size(); s++) { EXPECT_EQ(f_lammps_has_style(style_category[c].c_str(), name[s].c_str()), info.has_style(style_category[c], name[s])); } } EXPECT_EQ(f_lammps_has_style("atom","none"), 0); }; TEST_F(LAMMPS_configuration, style_count) { Info info(lmp); for (int i = 0; i < style_category.size(); i++) EXPECT_EQ(f_lammps_style_count(style_category[i].c_str()), info.get_available_styles(style_category[i].c_str()).size()); }; TEST_F(LAMMPS_configuration, style_name) { char *buffer; Info info(lmp); for (int c = 0; c < style_category.size(); c++) { int nnames = f_lammps_style_count(style_category[c].c_str()); auto styles = info.get_available_styles(style_category[c]); for (int i = 0; i < nnames; i++) { buffer = f_lammps_style_name(style_category[c].c_str(), i + 1); EXPECT_STREQ(buffer, styles[i].c_str()); std::free(buffer); } } }; TEST_F(LAMMPS_configuration, has_id) { f_setup_has_id(); EXPECT_EQ(f_lammps_has_id("compute","com"), 0); EXPECT_EQ(f_lammps_has_id("compute","COM"), 1); EXPECT_EQ(f_lammps_has_id("dump","atom"), 0); EXPECT_EQ(f_lammps_has_id("dump","1"), 1); EXPECT_EQ(f_lammps_has_id("fix","nve"), 0); EXPECT_EQ(f_lammps_has_id("fix","1"), 1); EXPECT_EQ(f_lammps_has_id("group","one"), 1); EXPECT_EQ(f_lammps_has_id("group","all"), 1); // Skip this one (we're testing thoroughly enough; molecules require files) //EXPECT_EQ(f_lammps_has_id("molecule") EXPECT_EQ(f_lammps_has_id("region","simbox"), 1); EXPECT_EQ(f_lammps_has_id("region","box"), 0); EXPECT_EQ(f_lammps_has_id("variable","pi"), 1); EXPECT_EQ(f_lammps_has_id("variable","PI"), 0); }; TEST_F(LAMMPS_configuration, id_count) { f_setup_has_id(); // computes: thermo_temp, thermo_press, thermo_pe, COM EXPECT_EQ(f_lammps_id_count("compute"), 4); EXPECT_EQ(f_lammps_id_count("dump"), 1); // only the one we defined EXPECT_EQ(f_lammps_id_count("fix"), 1); // only the one we defined EXPECT_EQ(f_lammps_id_count("group"), 2); // "one" and "all" EXPECT_EQ(f_lammps_id_count("molecule"), 0); EXPECT_EQ(f_lammps_id_count("region"), 1); // onle the one we created EXPECT_EQ(f_lammps_id_count("variable"), 3); // "zpos", "x", and "pi" }; TEST_F(LAMMPS_configuration, id_name) { f_setup_has_id(); char *name; int nnames = f_lammps_id_count("compute"); EXPECT_EQ(nnames, 4); name = f_lammps_id_name("compute",1); EXPECT_STREQ(name, "thermo_temp"); std::free(name); name = f_lammps_id_name("compute",2); EXPECT_STREQ(name, "thermo_press"); std::free(name); name = f_lammps_id_name("compute",3); EXPECT_STREQ(name, "thermo_pe"); std::free(name); name = f_lammps_id_name("compute",4); EXPECT_STREQ(name, "COM"); std::free(name); name = f_lammps_id_name("dump",1); EXPECT_STREQ(name, "1"); std::free(name); name = f_lammps_id_name("fix",1); EXPECT_STREQ(name, "1"); std::free(name); name = f_lammps_id_name("group",1); EXPECT_STREQ(name, "all"); std::free(name); name = f_lammps_id_name("group",2); EXPECT_STREQ(name, "one"); std::free(name); name = f_lammps_id_name("region",1); EXPECT_STREQ(name, "simbox"); std::free(name); name = f_lammps_id_name("variable",1); EXPECT_STREQ(name, "zpos"); std::free(name); name = f_lammps_id_name("variable",2); EXPECT_STREQ(name, "x"); std::free(name); name = f_lammps_id_name("variable",3); EXPECT_STREQ(name, "pi"); std::free(name); }; TEST_F(LAMMPS_configuration, plugins) { #ifndef LMP_PLUGIN GTEST_SKIP(); #else int nplugins = f_lammps_plugin_count(); for (int n = 0; n < nplugins; n++) { lammpsplugin_t *plugin = plugin_get_info(n); EXPECT_EQ(f_lammps_plugin_name(n+1, plugin->style, plugin->name), 1); } #endif }; } // namespace LAMMPS_NS