// unit tests creating LAMMPS instances via the library interface #include "library.h" #include #include #include "gmock/gmock.h" #include "gtest/gtest.h" #include "test_main.h" using ::testing::HasSubstr; using ::testing::StartsWith; extern "C" { #ifdef LAMMPS_SMALLSMALL typedef int32_t step_t; typedef int32_t tag_t; #elif LAMMPS_SMALLBIG typedef int64_t step_t; typedef int32_t tag_t; #else typedef int64_t step_t; typedef int64_t tag_t; #endif static void callback_one(void *lmp, step_t timestep, int nlocal, tag_t *ids, double **x, double **f) { for (int i = 0; i < nlocal; ++i) f[i][0] = f[i][1] = f[i][2] = (double)timestep; } } TEST(lammps_external_pf, null_args) { const char *args[] = {"liblammps", "-log", "none", "-nocite"}; char **argv = (char **)args; int argc = sizeof(args) / sizeof(char *); ::testing::internal::CaptureStdout(); void *handle = lammps_open_no_mpi(argc, argv, NULL); std::string output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; ::testing::internal::CaptureStdout(); lammps_commands_string(handle, "lattice sc 1.0\n" "region box block -1 1 -1 1 -1 1\n" "create_box 1 box\n" "create_atoms 1 box\n" "mass 1 1.0\n" "pair_style zero 0.1\n" "pair_coeff 1 1\n" "velocity all set 0.1 0.0 -0.1\n" "thermo 5\n" "fix 1 all nve\n" "fix ext all external pf/callback 5 1\n"); output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; ::testing::internal::CaptureStdout(); lammps_set_fix_external_callback(handle, (char *)"ext", &callback_one, handle); lammps_command(handle, "run 10 post no"); double temp = lammps_get_thermo(handle,"temp"); output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; EXPECT_DOUBLE_EQ(temp,1.0/30.0); ::testing::internal::CaptureStdout(); lammps_close(handle); output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; }