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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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105
unittest/force-styles/test_angle_style.cpp
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@ -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);
}
lmp->input->one(line);
};
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);
lmp = init_lammps(args, test_config, false);
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);
lmp = init_lammps(args, test_config, false);
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);
lmp = init_lammps(args, test_config, false);
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) {