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refactor catching exceptions during LAMMPS initialization

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this will avoid the nasty segfaults with "cannot have multiple stdout capturers"
instead it will catch and display any exception thrown during init.
This commit is contained in:
Axel Kohlmeyer
2025-01-29 23:09:48 -05:00
parent 29891e06c0
commit 06bdb7b637
6 changed files with 425 additions and 158 deletions
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97
unittest/force-styles/test_angle_style.cpp
View File

@ -61,7 +61,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton)
{
LAMMPS *lmp;
@ -92,21 +92,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
// utility lambdas to improve readability
auto command = [&](const std::string &line) {
try {
lmp->input->one(line);
} catch (LAMMPSAbortException &ae) {
fprintf(stderr, "LAMMPS Error: %s\n", ae.what());
exit(2);
} catch (LAMMPSException &e) {
fprintf(stderr, "LAMMPS Error: %s\n", e.what());
exit(3);
} catch (fmt::format_error &fe) {
fprintf(stderr, "fmt::format_error: %s\n", fe.what());
exit(4);
} catch (std::exception &e) {
fprintf(stderr, "General exception: %s\n", e.what());
exit(5);
}
};
auto parse_input_script = [&](const std::string &filename) {
lmp->input->file(filename.c_str());
@ -230,7 +216,12 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// initialize system geometry
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp = init_lammps(args, config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, config, true);
} catch (std::exception &e) {
FAIL() << e.what();
}
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -321,8 +312,14 @@ TEST(AngleStyle, plain)
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -371,7 +368,12 @@ TEST(AngleStyle, plain)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -439,8 +441,14 @@ TEST(AngleStyle, omp)
"-pk", "omp", "4", "-sf", "omp"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -493,7 +501,12 @@ TEST(AngleStyle, omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -540,14 +553,21 @@ TEST(AngleStyle, kokkos_omp)
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
Info::has_accelerator_feature("KOKKOS", "api", "sycl"))
GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled";
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -597,7 +617,12 @@ TEST(AngleStyle, kokkos_omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -664,8 +689,14 @@ TEST(AngleStyle, numdiff)
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -717,7 +748,13 @@ TEST(AngleStyle, single)
// create a LAMMPS instance with standard settings to detect the number of atom types
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {
@ -865,7 +902,13 @@ TEST(AngleStyle, extract)
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {

98
unittest/force-styles/test_bond_style.cpp
View File

@ -61,7 +61,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton)
{
LAMMPS *lmp;
@ -92,21 +92,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
// utility lambdas to improve readability
auto command = [&](const std::string &line) {
try {
lmp->input->one(line);
} catch (LAMMPSAbortException &ae) {
fprintf(stderr, "LAMMPS Error: %s\n", ae.what());
exit(2);
} catch (LAMMPSException &e) {
fprintf(stderr, "LAMMPS Error: %s\n", e.what());
exit(3);
} catch (fmt::format_error &fe) {
fprintf(stderr, "fmt::format_error: %s\n", fe.what());
exit(4);
} catch (std::exception &e) {
fprintf(stderr, "General exception: %s\n", e.what());
exit(5);
}
};
auto parse_input_script = [&](const std::string &filename) {
lmp->input->file(filename.c_str());
@ -230,7 +216,13 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// initialize system geometry
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp = init_lammps(args, config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, config, true);
} catch (std::exception &e) {
FAIL() << e.what();
}
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -321,8 +313,14 @@ TEST(BondStyle, plain)
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -371,7 +369,12 @@ TEST(BondStyle, plain)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -441,8 +444,14 @@ TEST(BondStyle, omp)
"-pk", "omp", "4", "-sf", "omp"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -495,7 +504,12 @@ TEST(BondStyle, omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -542,14 +556,21 @@ TEST(BondStyle, kokkos_omp)
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
Info::has_accelerator_feature("KOKKOS", "api", "sycl"))
GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled";
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -603,7 +624,12 @@ TEST(BondStyle, kokkos_omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -652,8 +678,14 @@ TEST(BondStyle, numdiff)
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -705,7 +737,13 @@ TEST(BondStyle, single)
// create a LAMMPS instance with standard settings to detect the number of atom types
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {
@ -959,7 +997,13 @@ TEST(BondStyle, extract)
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {

68
unittest/force-styles/test_dihedral_style.cpp
View File

@ -61,7 +61,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton)
{
auto *lmp = new LAMMPS(args, MPI_COMM_WORLD);
@ -237,7 +237,13 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// initialize system geometry
LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp = init_lammps(args, config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, config, true);
} catch (std::exception &e) {
FAIL() << e.what();
}
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -322,8 +328,14 @@ TEST(DihedralStyle, plain)
LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -372,7 +384,12 @@ TEST(DihedralStyle, plain)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -442,8 +459,14 @@ TEST(DihedralStyle, omp)
"-pk", "omp", "4", "-sf", "omp"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -497,7 +520,12 @@ TEST(DihedralStyle, omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -544,15 +572,22 @@ TEST(DihedralStyle, kokkos_omp)
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
Info::has_accelerator_feature("KOKKOS", "api", "sycl"))
GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled";
LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen",
"-nocite", "-k", "on", "t", "4",
"-sf", "kk"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -606,7 +641,12 @@ TEST(DihedralStyle, kokkos_omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -655,8 +695,14 @@ TEST(DihedralStyle, numdiff)
LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;

65
unittest/force-styles/test_fix_timestep.cpp
View File

@ -62,7 +62,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_respa = false)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_respa)
{
LAMMPS *lmp;
@ -178,7 +178,12 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
LAMMPS::argv args = {"FixIntegrate", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp = init_lammps(args, config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, config, false);
} catch (std::exception &e) {
FAIL() << e.what();
}
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -272,7 +277,14 @@ TEST(FixTimestep, plain)
LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -430,14 +442,20 @@ TEST(FixTimestep, plain)
// fix nve/limit cannot work with r-RESPA
ifix = lmp->modify->get_fix_by_id("test");
if (ifix && !utils::strmatch(ifix->style, "^rigid") &&
!utils::strmatch(ifix->style, "^nve/limit") &&
!utils::strmatch(ifix->style, "^recenter")) {
!utils::strmatch(ifix->style, "^nve/limit") && !utils::strmatch(ifix->style, "^recenter")) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -572,15 +590,26 @@ TEST(FixTimestep, omp)
"-pk", "omp", "4", "-sf", "omp"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
std::cerr << "One or more prerequisite styles with /omp suffix are not available "
"in this LAMMPS configuration:\n";
for (auto &prerequisite : test_config.prerequisites) {
if (prerequisite.first == "atom") {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
} else {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "/omp\n";
}
}
GTEST_SKIP();
}
@ -731,7 +760,13 @@ TEST(FixTimestep, omp)
if (!verbose) ::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -861,13 +896,21 @@ TEST(FixTimestep, kokkos_omp)
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) {
GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled";
}
LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -875,7 +918,7 @@ TEST(FixTimestep, kokkos_omp)
std::cerr << "One or more prerequisite styles with /kk suffix\n"
"are not available in this LAMMPS configuration:\n";
for (auto &prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
std::cerr << prerequisite.first << "_style " << prerequisite.second << "/kk\n";
}
GTEST_SKIP();
}

81
unittest/force-styles/test_improper_style.cpp
View File

@ -61,7 +61,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton)
{
LAMMPS *lmp;
@ -92,21 +92,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
// utility lambdas to improve readability
auto command = [&](const std::string &line) {
try {
lmp->input->one(line);
} catch (LAMMPSAbortException &ae) {
fprintf(stderr, "LAMMPS Error: %s\n", ae.what());
exit(2);
} catch (LAMMPSException &e) {
fprintf(stderr, "LAMMPS Error: %s\n", e.what());
exit(3);
} catch (fmt::format_error &fe) {
fprintf(stderr, "fmt::format_error: %s\n", fe.what());
exit(4);
} catch (std::exception &e) {
fprintf(stderr, "General exception: %s\n", e.what());
exit(5);
}
};
auto parse_input_script = [&](const std::string &filename) {
lmp->input->file(filename.c_str());
@ -230,7 +216,12 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// initialize system geometry
LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp = init_lammps(args, config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, config, true);
} catch (std::exception &e) {
FAIL() << e.what();
}
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -315,8 +306,14 @@ TEST(ImproperStyle, plain)
LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -365,7 +362,12 @@ TEST(ImproperStyle, plain)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -435,8 +437,14 @@ TEST(ImproperStyle, omp)
"-pk", "omp", "4", "-sf", "omp"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -490,7 +498,12 @@ TEST(ImproperStyle, omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -536,15 +549,22 @@ TEST(ImproperStyle, kokkos_omp)
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
Info::has_accelerator_feature("KOKKOS", "api", "sycl"))
GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled";
LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen",
"-nocite", "-k", "on", "t", "4",
"-sf", "kk"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -597,7 +617,12 @@ TEST(ImproperStyle, kokkos_omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -644,8 +669,14 @@ TEST(ImproperStyle, numdiff)
LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;

124
unittest/force-styles/test_pair_style.cpp
View File

@ -62,7 +62,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton)
{
LAMMPS *lmp;
@ -93,21 +93,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
// utility lambdas to improve readability
auto command = [&](const std::string &line) {
try {
lmp->input->one(line);
} catch (LAMMPSAbortException &ae) {
fprintf(stderr, "LAMMPS Error: %s\n", ae.what());
exit(2);
} catch (LAMMPSException &e) {
fprintf(stderr, "LAMMPS Error: %s\n", e.what());
exit(3);
} catch (fmt::format_error &fe) {
fprintf(stderr, "fmt::format_error: %s\n", fe.what());
exit(4);
} catch (std::exception &e) {
fprintf(stderr, "General exception: %s\n", e.what());
exit(5);
}
};
auto parse_input_script = [&](const std::string &filename) {
@ -242,8 +228,12 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp = init_lammps(args, config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, config, true);
} catch (std::exception &e) {
FAIL() << e.what();
}
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -340,8 +330,14 @@ TEST(PairStyle, plain)
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -399,7 +395,12 @@ TEST(PairStyle, plain)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton pair is forced to be on
@ -480,9 +481,14 @@ TEST(PairStyle, plain)
if (pair->respa_enable) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
lmp->input->one("run_style respa 2 1 inner 1 4.8 5.5 outer 2");
run_lammps(lmp);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// need to relax error by a large amount with tabulation, since
@ -519,8 +525,14 @@ TEST(PairStyle, omp)
if (utils::strmatch(test_config.pair_style, "^dpd")) args[8] = "1";
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -578,7 +590,12 @@ TEST(PairStyle, omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair;
@ -636,7 +653,9 @@ TEST(PairStyle, kokkos_omp)
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) {
GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled";
}
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
@ -655,8 +674,14 @@ TEST(PairStyle, kokkos_omp)
args[9] = "1";
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -713,7 +738,12 @@ TEST(PairStyle, kokkos_omp)
if (lmp->force->newton_pair == 0) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair;
@ -788,8 +818,14 @@ TEST(PairStyle, gpu)
}
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, false);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -868,8 +904,14 @@ TEST(PairStyle, intel)
if (utils::strmatch(test_config.pair_style, "^dpd")) args[12] = "1";
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -948,8 +990,14 @@ TEST(PairStyle, opt)
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "opt"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -1032,7 +1080,13 @@ TEST(PairStyle, single)
// create a LAMMPS instance with standard settings to detect the number of atom types
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {
@ -1276,7 +1330,13 @@ TEST(PairStyle, extract)
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {