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Merge remote-tracking branch 'lammps/develop' into electrode

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This commit is contained in:
Ludwig Ahrens
2023-12-21 14:13:16 +01:00
parent 82868cd583 df7f3b8dea
commit de066bcde0
1834 changed files with 129854 additions and 53112 deletions
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11
unittest/CMakeLists.txt
View File

@ -1,10 +1,9 @@
########################################
# CMake build for automated testing
# -*- CMake -*- build file for automated testing
# This file is part of LAMMPS
# Created by Axel Kohlmeyer and Richard Berger
########################################
# download and build googletest framework
# download and build googletest framework
# cannot compile googletest anymore with the default GCC on RHEL 7.x
if((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 6.0))
message(FATAL_ERROR "Need GNU C++ compiler version 6.x or later for unit testing")
@ -36,11 +35,7 @@ endforeach()
# must repeat handling coverage for older CMake
if((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND ENABLE_COVERAGE)
if(CMAKE_VERSION VERSION_LESS 3.13)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
else()
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_${CMAKE_BUILD_TYPE}_FLAGS} --coverage")
endif()
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_${CMAKE_BUILD_TYPE}_FLAGS} --coverage")
endif()
########################################

1
unittest/c-library/CMakeLists.txt
View File

@ -1,3 +1,4 @@
# -*- CMake -*- file for testing the c-library interface
add_executable(test_library_open test_library_open.cpp test_main.cpp)
target_link_libraries(test_library_open PRIVATE lammps GTest::GMock)

5
unittest/c-library/test_library_commands.cpp
View File

@ -26,10 +26,11 @@ protected:
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite",
"-var", "x", "2", "-var", "zpos", "1.5"};
"-var", "x", "2", "-var", "zpos", "1.5",
nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
lmp = lammps_open_no_mpi(argc, argv, nullptr);

5
unittest/c-library/test_library_config.cpp
View File

@ -29,10 +29,11 @@ protected:
{
const char *args[] = {"LAMMPS_test", "-log", "none",
"-echo", "screen", "-nocite",
"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER),
nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
lmp = lammps_open_no_mpi(argc, argv, nullptr);

8
unittest/c-library/test_library_external.cpp
View File

@ -64,9 +64,9 @@ static void callback(void *handle, step_t timestep, int nlocal, tag_t *, double
TEST(lammps_external, callback)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite"};
const char *args[] = {"liblammps", "-log", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
void *handle = lammps_open_no_mpi(argc, argv, nullptr);
@ -131,9 +131,9 @@ TEST(lammps_external, callback)
TEST(lammps_external, array)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite"};
const char *args[] = {"liblammps", "-log", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
void *handle = lammps_open_no_mpi(argc, argv, nullptr);

20
unittest/c-library/test_library_mpi.cpp
View File

@ -34,9 +34,9 @@ TEST(MPI, global_box)
int boxflag;
::testing::internal::CaptureStdout();
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"};
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
lammps_command(lmp, "units lj");
lammps_command(lmp, "atom_style atomic");
@ -77,9 +77,9 @@ TEST(MPI, sub_box)
int boxflag;
::testing::internal::CaptureStdout();
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"};
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
lammps_command(lmp, "units lj");
lammps_command(lmp, "atom_style atomic");
@ -143,9 +143,9 @@ TEST(MPI, split_comm)
MPI_Comm_split(MPI_COMM_WORLD, color, key, &newcomm);
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"};
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
void *lmp = lammps_open(argc, argv, newcomm, nullptr);
lammps_command(lmp, "units lj");
lammps_command(lmp, "atom_style atomic");
@ -173,9 +173,9 @@ TEST(MPI, multi_partition)
MPI_Comm_rank(MPI_COMM_WORLD, &me);
const char *args[] = {"LAMMPS_test", "-log", "none", "-partition", "4x1",
"-echo", "screen", "-nocite", "-in", "none"};
"-echo", "screen", "-nocite", "-in", "none", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
lammps_command(lmp, "units lj");
@ -205,9 +205,9 @@ protected:
void SetUp() override
{
const char *args[] = {testbinary, "-log", "none", "-echo", "screen", "-nocite"};
const char *args[] = {testbinary, "-log", "none", "-echo", "screen", "-nocite", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
if (!verbose) ::testing::internal::CaptureStdout();
lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
InitSystem();

20
unittest/c-library/test_library_open.cpp
View File

@ -39,9 +39,9 @@ TEST(lammps_open, null_args)
TEST(lammps_open, with_args)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite"};
const char *args[] = {"liblammps", "-log", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
// MPI is already initialized
MPI_Comm mycomm;
@ -78,9 +78,9 @@ TEST(lammps_open, with_args)
TEST(lammps_open, with_kokkos)
{
if (!LAMMPS_NS::LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
const char *args[] = {"liblammps", "-k", "on", "t", "2", "-sf", "kk", "-log", "none"};
const char *args[] = {"liblammps", "-k", "on", "t", "2", "-sf", "kk", "-log", "none", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
void *alt_ptr;
@ -108,9 +108,9 @@ TEST(lammps_open, with_kokkos)
TEST(lammps_open_no_mpi, no_screen)
{
const char *args[] = {"liblammps", "-log", "none", "-screen", "none", "-nocite"};
const char *args[] = {"liblammps", "-log", "none", "-screen", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
void *alt_ptr;
@ -139,9 +139,9 @@ TEST(lammps_open_no_mpi, with_omp)
{
if (!LAMMPS_NS::LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
const char *args[] = {"liblammps", "-pk", "omp", "2", "neigh", "no",
"-sf", "omp", "-log", "none", "-nocite"};
"-sf", "omp", "-log", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
void *alt_ptr;
@ -201,9 +201,9 @@ TEST(lammps_open_fortran, no_args)
TEST(lammps_open_no_mpi, lammps_error)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite"};
const char *args[] = {"liblammps", "-log", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
void *alt_ptr;

13
unittest/c-library/test_library_properties.cpp
View File

@ -33,10 +33,11 @@ protected:
{
const char *args[] = {"LAMMPS_test", "-log", "none",
"-echo", "screen", "-nocite",
"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER),
nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
lmp = lammps_open_no_mpi(argc, argv, nullptr);
@ -551,10 +552,10 @@ protected:
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"};
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
lmp = lammps_open_no_mpi(argc, argv, nullptr);
@ -632,10 +633,10 @@ TEST(SystemSettings, kokkos)
// clang-format off
const char *args[] = {"SystemSettings", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
"-k", "on", "t", "4", "-sf", "kk", nullptr};
// clang-format on
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
void *lmp = lammps_open_no_mpi(argc, argv, nullptr);

5
unittest/c-library/test_library_scatter_gather.cpp
View File

@ -32,10 +32,11 @@ protected:
{
const char *args[] = {"LAMMPS_test", "-log", "none",
"-echo", "screen", "-nocite",
"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER),
nullptr};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
lmp = lammps_open_no_mpi(argc, argv, nullptr);

1
unittest/commands/CMakeLists.txt
View File

@ -1,3 +1,4 @@
# -*- CMake -*- file for testing LAMMPS commands
add_executable(test_simple_commands test_simple_commands.cpp)

6
unittest/commands/test_mpi_load_balancing.cpp
View File

@ -33,11 +33,9 @@ protected:
void SetUp() override
{
const char *args[] = {testbinary, "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {testbinary, "-log", "none", "-echo", "screen", "-nocite"};
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp = new LAMMPS(args, MPI_COMM_WORLD);
InitSystem();
if (!verbose) ::testing::internal::GetCapturedStdout();
}

5
unittest/commands/test_simple_commands.cpp
View File

@ -213,8 +213,11 @@ TEST_F(SimpleCommandsTest, Quit)
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Expected integer .*", command("quit xxx"););
// the following tests must be skipped with OpenMPI due to using threads
// the following tests must be skipped with OpenMPI or MPICH 4.1 and later due to using threads
if (platform::mpi_vendor() == "Open MPI") GTEST_SKIP();
#if defined(MPICH_NUMVERSION)
if (MPICH_NUMVERSION >= 40100000) GTEST_SKIP();
#endif
ASSERT_EXIT(command("quit"), ExitedWithCode(0), "");
ASSERT_EXIT(command("quit 9"), ExitedWithCode(9), "");
}

13
unittest/commands/test_variables.cpp
View File

@ -282,6 +282,13 @@ TEST_F(VariableTest, AtomicSystem)
ASSERT_DOUBLE_EQ(variable->compute_equal("v_rgsum"), 3.75);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_sum[1]"), 1.25);
// check handling of immediate variables
ASSERT_DOUBLE_EQ(variable->compute_equal("f_press[1]"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("c_press"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("c_press[2]"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("1.5+3.25"), 4.75);
ASSERT_DOUBLE_EQ(variable->compute_equal("-2.5*1.5"), -3.75);
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
command("variable one atom x"););
TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
@ -294,6 +301,8 @@ TEST_F(VariableTest, AtomicSystem)
variable->compute_equal("v_self"););
TEST_FAILURE(".*ERROR: Variable sum2: Inconsistent lengths in vector-style variable.*",
variable->compute_equal("max(v_sum2)"););
TEST_FAILURE("ERROR: Mismatched fix in variable formula.*",
variable->compute_equal("f_press"););
}
TEST_F(VariableTest, Expressions)
@ -391,6 +400,8 @@ TEST_F(VariableTest, Functions)
command("variable ten2 equal asin(-1.0)+acos(0.0)");
command("variable ten3 equal floor(100*random(0.2,0.8,v_seed)+1)");
command("variable ten4 equal extract_setting(world_size)");
command("variable ten5 equal ternary(v_one,1.1,-2.2)");
command("variable ten6 equal ternary(${one}==2.0,v_nine,v_ten)");
END_HIDE_OUTPUT();
ASSERT_GT(variable->compute_equal(variable->find("two")), 0.99);
@ -405,6 +416,8 @@ TEST_F(VariableTest, Functions)
ASSERT_GT(variable->compute_equal(variable->find("ten3")), 19);
ASSERT_LT(variable->compute_equal(variable->find("ten3")), 81);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("ten4")), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("ten5")), 1.1);
ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("ten6")), 3);
TEST_FAILURE(".*ERROR: Variable four: Invalid syntax in variable formula.*",
command("print \"${four}\""););

1
unittest/cplusplus/CMakeLists.txt
View File

@ -1,3 +1,4 @@
# -*- CMake -*- file for testing the direct calls to individual C++ classes
add_executable(test_lammps_class test_lammps_class.cpp)
target_link_libraries(test_lammps_class PRIVATE lammps GTest::GMockMain)

15
unittest/cplusplus/test_input_class.cpp
View File

@ -8,6 +8,7 @@
#include <mpi.h>
#include <string>
#include "../testing/utils.h"
#include "gtest/gtest.h"
const char *demo_input[] = {"region box block 0 $x 0 2 0 2", "create_box 1 box",
@ -21,9 +22,9 @@ protected:
LAMMPS *lmp;
Input_commands()
{
const char *args[] = {"LAMMPS_test"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
const char * args[] = {"LAMMPS_test", nullptr};
char ** argv = (char**)args;
int argc = 1;
int flag;
MPI_Initialized(&flag);
@ -33,13 +34,11 @@ protected:
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite",
"-var", "zpos", "1.5", "-var", "x", "2"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite",
"-var", "zpos", "1.5", "-var", "x", "2"};
::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp = new LAMMPS(args, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS (");
}

52
unittest/cplusplus/test_lammps_class.cpp
View File

@ -21,9 +21,9 @@ protected:
LAMMPS *lmp;
LAMMPS_plain() : lmp(nullptr)
{
const char *args[] = {"LAMMPS_test"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
const char * args[] = {"LAMMPS_test", nullptr};
char ** argv = (char**)args;
int argc = 1;
int flag;
MPI_Initialized(&flag);
@ -34,12 +34,10 @@ protected:
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "both", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-echo", "both", "-nocite"};
::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp = new LAMMPS(args, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
}
@ -159,9 +157,9 @@ protected:
LAMMPS *lmp;
LAMMPS_omp() : lmp(nullptr)
{
const char *args[] = {"LAMMPS_test"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
const char * args[] = {"LAMMPS_test", nullptr};
char ** argv = (char**)args;
int argc = 1;
int flag;
MPI_Initialized(&flag);
@ -172,15 +170,13 @@ protected:
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none", "-screen", "none", "-echo", "screen",
"-pk", "omp", "2", "neigh", "yes", "-sf", "omp"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-screen", "none", "-echo", "screen",
"-pk", "omp", "2", "neigh", "yes", "-sf", "omp"};
// only run this test fixture with omp suffix if OPENMP package is installed
if (LAMMPS::is_installed_pkg("OPENMP"))
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp = new LAMMPS(args, MPI_COMM_WORLD);
else
GTEST_SKIP();
}
@ -242,9 +238,9 @@ protected:
LAMMPS *lmp;
LAMMPS_kokkos() : lmp(nullptr)
{
const char *args[] = {"LAMMPS_test"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
const char * args[] = {"LAMMPS_test", nullptr};
char ** argv = (char**)args;
int argc = 1;
int flag;
MPI_Initialized(&flag);
@ -255,15 +251,13 @@ protected:
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "none", "-screen", "none",
"-k", "on", "t", "1", "-sf", "kk"};
LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-echo", "none", "-screen", "none",
"-k", "on", "t", "1", "-sf", "kk"};
if (Info::has_accelerator_feature("KOKKOS", "api", "openmp")) args[10] = "2";
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (LAMMPS::is_installed_pkg("KOKKOS")) {
::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp = new LAMMPS(args, MPI_COMM_WORLD);
::testing::internal::GetCapturedStdout();
} else
GTEST_SKIP();
@ -333,12 +327,10 @@ TEST(LAMMPS_init, OpenMP)
fputs("\n", fp);
fclose(fp);
const char *args[] = {"LAMMPS_init", "-in", "in.lammps_empty", "-log", "none", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"LAMMPS_init", "-in", "in.lammps_empty", "-log", "none", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
LAMMPS *lmp = new LAMMPS(args, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, ContainsRegex(".*using 2 OpenMP thread.*per MPI task.*"));
@ -366,12 +358,10 @@ TEST(LAMMPS_init, NoOpenMP)
fclose(fp);
platform::unsetenv("OMP_NUM_THREADS");
const char *args[] = {"LAMMPS_init", "-in", "in.lammps_class_noomp", "-log", "none", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"LAMMPS_init", "-in", "in.lammps_class_noomp", "-log", "none", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
LAMMPS *lmp = new LAMMPS(args, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, ContainsRegex(
".*OMP_NUM_THREADS environment is not set.*Defaulting to 1 thread.*"));

2
unittest/force-styles/CMakeLists.libyaml
View File

@ -1,6 +1,6 @@
# Custom minimal -*- CMake -*- file for libyaml
cmake_minimum_required(VERSION 3.10)
cmake_minimum_required(VERSION 3.16)
project(libyaml VERSION 0.2.5
DESCRIPTION "LibYAML a YAML parser and emitter library"
LANGUAGES C

36
unittest/force-styles/CMakeLists.txt
View File

@ -1,3 +1,4 @@
# -*- CMake -*- file for tests of classes computing or modifying forces
find_package(YAML)
if(NOT YAML_FOUND)
@ -19,16 +20,7 @@ function(extract_tags out yaml_file)
set(${out} "${TAGS}" PARENT_SCOPE)
endfunction()
if(CMAKE_VERSION VERSION_LESS 3.12)
# adjust so we find Python 3 versions before Python 2 on old systems with old CMake
set(Python_ADDITIONAL_VERSIONS 3.8 3.7 3.6 3.5)
find_package(PythonInterp) # Deprecated since version 3.12
if(PYTHONINTERP_FOUND)
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
endif()
else()
find_package(Python COMPONENTS Interpreter)
endif()
find_package(Python COMPONENTS Interpreter)
if(Python_EXECUTABLE)
add_custom_target(check-tests
${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/check_tests.py
@ -53,10 +45,8 @@ target_link_libraries(style_tests PUBLIC GTest::GMock Yaml::Yaml lammps)
# propagate sanitizer options to test tools
if(ENABLE_SANITIZER AND (NOT (ENABLE_SANITIZER STREQUAL "none")))
if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.13)
target_compile_options(style_tests PUBLIC -fsanitize=${ENABLE_SANITIZER})
target_link_options(style_tests PUBLIC -fsanitize=${ENABLE_SANITIZER})
endif()
target_compile_options(style_tests PUBLIC -fsanitize=${ENABLE_SANITIZER})
target_link_options(style_tests PUBLIC -fsanitize=${ENABLE_SANITIZER})
endif()
# unit test for error stats class
@ -97,7 +87,7 @@ else()
endif()
# tests for molecular systems and related pair styles
file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/mol-pair-*.yaml)
file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false CONFIGURE_DEPENDS ${TEST_INPUT_FOLDER}/mol-pair-*.yaml)
# cannot test MSM with single precision data
if(FFT_SINGLE)
list(FILTER MOL_PAIR_TESTS EXCLUDE REGEX "msm")
@ -115,7 +105,7 @@ foreach(TEST ${MOL_PAIR_TESTS})
endforeach()
# tests for metal-like atomic systems and related pair styles
file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/atomic-pair-*.yaml)
file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false CONFIGURE_DEPENDS ${TEST_INPUT_FOLDER}/atomic-pair-*.yaml)
foreach(TEST ${ATOMIC_PAIR_TESTS})
string(REGEX REPLACE "^.*atomic-pair-(.*)\.yaml" "AtomicPairStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
@ -129,7 +119,7 @@ foreach(TEST ${ATOMIC_PAIR_TESTS})
endforeach()
# tests for Si-like manybody systems and related pair styles
file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/manybody-pair-*.yaml)
file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false CONFIGURE_DEPENDS ${TEST_INPUT_FOLDER}/manybody-pair-*.yaml)
foreach(TEST ${MANYBODY_PAIR_TESTS})
string(REGEX REPLACE "^.*manybody-pair-(.*)\.yaml" "ManybodyPairStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
@ -146,7 +136,7 @@ endforeach()
add_executable(test_bond_style test_bond_style.cpp)
target_link_libraries(test_bond_style PRIVATE lammps style_tests)
file(GLOB BOND_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/bond-*.yaml)
file(GLOB BOND_TESTS LIST_DIRECTORIES false CONFIGURE_DEPENDS ${TEST_INPUT_FOLDER}/bond-*.yaml)
foreach(TEST ${BOND_TESTS})
string(REGEX REPLACE "^.*bond-(.*)\.yaml" "BondStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
@ -163,7 +153,7 @@ endforeach()
add_executable(test_angle_style test_angle_style.cpp)
target_link_libraries(test_angle_style PRIVATE lammps style_tests)
file(GLOB ANGLE_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/angle-*.yaml)
file(GLOB ANGLE_TESTS LIST_DIRECTORIES false CONFIGURE_DEPENDS ${TEST_INPUT_FOLDER}/angle-*.yaml)
foreach(TEST ${ANGLE_TESTS})
string(REGEX REPLACE "^.*angle-(.*)\.yaml" "AngleStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
@ -177,7 +167,7 @@ foreach(TEST ${ANGLE_TESTS})
endforeach()
# kspace style tester, currently uses the pair style tool
file(GLOB KSPACE_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/kspace-*.yaml)
file(GLOB KSPACE_TESTS LIST_DIRECTORIES false CONFIGURE_DEPENDS ${TEST_INPUT_FOLDER}/kspace-*.yaml)
# cannot test MSM with single precision data
if(FFT_SINGLE)
list(FILTER KSPACE_TESTS EXCLUDE REGEX "msm")
@ -205,7 +195,7 @@ endif()
target_link_libraries(test_fix_timestep PRIVATE lammps style_tests)
# tests for timestep related fixes (time integration, thermostat, force manipulation, constraints/restraints)
file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/fix-timestep-*.yaml)
file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false CONFIGURE_DEPENDS ${TEST_INPUT_FOLDER}/fix-timestep-*.yaml)
foreach(TEST ${FIX_TIMESTEP_TESTS})
string(REGEX REPLACE "^.*fix-timestep-(.*)\.yaml" "FixTimestep:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
@ -226,7 +216,7 @@ endforeach()
add_executable(test_dihedral_style test_dihedral_style.cpp)
target_link_libraries(test_dihedral_style PRIVATE lammps style_tests)
file(GLOB DIHEDRAL_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/dihedral-*.yaml)
file(GLOB DIHEDRAL_TESTS LIST_DIRECTORIES false CONFIGURE_DEPENDS ${TEST_INPUT_FOLDER}/dihedral-*.yaml)
foreach(TEST ${DIHEDRAL_TESTS})
string(REGEX REPLACE "^.*dihedral-(.*)\.yaml" "DihedralStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
@ -243,7 +233,7 @@ endforeach()
add_executable(test_improper_style test_improper_style.cpp)
target_link_libraries(test_improper_style PRIVATE lammps style_tests)
file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/improper-*.yaml)
file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false CONFIGURE_DEPENDS ${TEST_INPUT_FOLDER}/improper-*.yaml)
foreach(TEST ${IMPROPER_TESTS})
string(REGEX REPLACE "^.*improper-(.*)\.yaml" "ImproperStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})

61
unittest/force-styles/test_angle_style.cpp
View File

@ -26,6 +26,7 @@
#include "angle.h"
#include "atom.h"
#include "compute.h"
#include "exceptions.h"
#include "fmt/format.h"
#include "force.h"
#include "info.h"
@ -59,11 +60,11 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true)
{
LAMMPS *lmp;
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp = new LAMMPS(args, MPI_COMM_WORLD);
// check if prerequisite styles are available
Info *info = new Info(lmp);
@ -90,7 +91,21 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
// utility lambdas to improve readability
auto command = [&](const std::string &line) {
lmp->input->one(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());
@ -211,11 +226,9 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS *lmp = init_lammps(argc, argv, config);
LAMMPS *lmp = init_lammps(args, config);
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -303,13 +316,10 @@ TEST(AngleStyle, plain)
{
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -358,7 +368,7 @@ TEST(AngleStyle, plain)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -422,14 +432,11 @@ TEST(AngleStyle, omp)
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) 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 *);
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -482,7 +489,7 @@ TEST(AngleStyle, omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -525,14 +532,11 @@ TEST(AngleStyle, single)
{
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
// create a LAMMPS instance with standard settings to detect the number of atom types
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config);
LAMMPS *lmp = init_lammps(args, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {
@ -672,13 +676,10 @@ TEST(AngleStyle, extract)
{
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {

61
unittest/force-styles/test_bond_style.cpp
View File

@ -26,6 +26,7 @@
#include "atom.h"
#include "bond.h"
#include "compute.h"
#include "exceptions.h"
#include "fmt/format.h"
#include "force.h"
#include "info.h"
@ -59,11 +60,11 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true)
{
LAMMPS *lmp;
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp = new LAMMPS(args, MPI_COMM_WORLD);
// check if prerequisite styles are available
Info *info = new Info(lmp);
@ -90,7 +91,21 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
// utility lambdas to improve readability
auto command = [&](const std::string &line) {
lmp->input->one(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());
@ -211,11 +226,9 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS *lmp = init_lammps(argc, argv, config);
LAMMPS *lmp = init_lammps(args, config);
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -303,13 +316,10 @@ TEST(BondStyle, plain)
{
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -358,7 +368,7 @@ TEST(BondStyle, plain)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -424,14 +434,11 @@ TEST(BondStyle, omp)
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) 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 *);
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -484,7 +491,7 @@ TEST(BondStyle, omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -527,14 +534,11 @@ TEST(BondStyle, single)
{
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
// create a LAMMPS instance with standard settings to detect the number of atom types
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config);
LAMMPS *lmp = init_lammps(args, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {
@ -785,13 +789,10 @@ TEST(BondStyle, extract)
{
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {

49
unittest/force-styles/test_dihedral_style.cpp
View File

@ -26,6 +26,7 @@
#include "atom.h"
#include "compute.h"
#include "dihedral.h"
#include "exceptions.h"
#include "fmt/format.h"
#include "force.h"
#include "info.h"
@ -59,11 +60,9 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true)
{
LAMMPS *lmp;
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
LAMMPS *lmp = new LAMMPS(args, MPI_COMM_WORLD);
// check if prerequisite styles are available
Info *info = new Info(lmp);
@ -90,7 +89,21 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
// utility lambdas to improve readability
auto command = [&](const std::string &line) {
lmp->input->one(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());
@ -220,11 +233,9 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS *lmp = init_lammps(argc, argv, config);
LAMMPS *lmp = init_lammps(args, config);
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -306,13 +317,10 @@ TEST(DihedralStyle, plain)
{
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -361,7 +369,7 @@ TEST(DihedralStyle, plain)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -427,14 +435,11 @@ TEST(DihedralStyle, omp)
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -488,7 +493,7 @@ TEST(DihedralStyle, omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on

30
unittest/force-styles/test_fix_timestep.cpp
View File

@ -61,11 +61,11 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool use_respa = false)
LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_respa = false)
{
LAMMPS *lmp;
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp = new LAMMPS(args, MPI_COMM_WORLD);
// check if prerequisite styles are available
Info *info = new Info(lmp);
@ -169,11 +169,8 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use
void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
const char *args[] = {"FixIntegrate", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS *lmp = init_lammps(argc, argv, config);
LAMMPS::argv args = {"FixIntegrate", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp = init_lammps(args, config);
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -252,13 +249,10 @@ TEST(FixTimestep, plain)
if (test_config.skip_tests.count("static")) GTEST_SKIP();
#endif
const char *args[] = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config);
LAMMPS *lmp = init_lammps(args, test_config);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -420,7 +414,7 @@ TEST(FixTimestep, plain)
if (!verbose) ::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
lmp = init_lammps(argc, argv, test_config, true);
lmp = init_lammps(args, test_config, true);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -554,14 +548,12 @@ TEST(FixTimestep, omp)
if (test_config.skip_tests.count("static")) GTEST_SKIP();
#endif
const char *args[] = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config);
LAMMPS *lmp = init_lammps(args, test_config);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -723,7 +715,7 @@ TEST(FixTimestep, omp)
if (!verbose) ::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
lmp = init_lammps(argc, argv, test_config, true);
lmp = init_lammps(args, test_config, true);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;

47
unittest/force-styles/test_improper_style.cpp
View File

@ -25,6 +25,7 @@
#include "atom.h"
#include "compute.h"
#include "exceptions.h"
#include "fmt/format.h"
#include "force.h"
#include "improper.h"
@ -59,11 +60,11 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true)
{
LAMMPS *lmp;
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp = new LAMMPS(args, MPI_COMM_WORLD);
// check if prerequisite styles are available
Info *info = new Info(lmp);
@ -90,7 +91,21 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
// utility lambdas to improve readability
auto command = [&](const std::string &line) {
lmp->input->one(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());
@ -211,11 +226,9 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS *lmp = init_lammps(argc, argv, config);
LAMMPS *lmp = init_lammps(args, config);
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -297,13 +310,10 @@ TEST(ImproperStyle, plain)
{
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -352,7 +362,7 @@ TEST(ImproperStyle, plain)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
@ -418,14 +428,11 @@ TEST(ImproperStyle, omp)
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -479,7 +486,7 @@ TEST(ImproperStyle, omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on

110
unittest/force-styles/test_pair_style.cpp
View File

@ -26,6 +26,7 @@
#include "atom.h"
#include "compute.h"
#include "domain.h"
#include "exceptions.h"
#include "force.h"
#include "info.h"
#include "input.h"
@ -61,11 +62,11 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true)
{
LAMMPS *lmp;
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp = new LAMMPS(args, MPI_COMM_WORLD);
// check if prerequisite styles are available
Info *info = new Info(lmp);
@ -92,8 +93,23 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
// utility lambdas to improve readability
auto command = [&](const std::string &line) {
lmp->input->one(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());
};
@ -225,11 +241,9 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS *lmp = init_lammps(argc, argv, config);
LAMMPS *lmp = init_lammps(args, config);
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -323,13 +337,10 @@ TEST(PairStyle, plain)
{
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -388,7 +399,7 @@ TEST(PairStyle, plain)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton pair is forced to be on
@ -469,7 +480,7 @@ TEST(PairStyle, plain)
if (pair->respa_enable) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
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);
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -501,17 +512,14 @@ TEST(PairStyle, omp)
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
// cannot run dpd styles with more than 1 thread due to using multiple pRNGs
if (utils::strmatch(test_config.pair_style, "^dpd")) args[8] = "1";
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -570,7 +578,7 @@ TEST(PairStyle, omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair;
@ -626,8 +634,8 @@ TEST(PairStyle, kokkos_omp)
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
// cannot run dpd styles in plain or hybrid with more than 1 thread due to using multiple pRNGs
if (utils::strmatch(test_config.pair_style, "^dpd") ||
@ -642,11 +650,8 @@ TEST(PairStyle, kokkos_omp)
utils::strmatch(test_config.pair_style, " pace"))
args[9] = "1";
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -704,7 +709,7 @@ TEST(PairStyle, kokkos_omp)
if (lmp->force->newton_pair == 0) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair;
@ -767,22 +772,19 @@ TEST(PairStyle, gpu)
(!Info::has_fft_single_support()))
GTEST_SKIP();
const char *args_neigh[] = {"PairStyle", "-log", "none", "-echo",
"screen", "-nocite", "-sf", "gpu"};
const char *args_noneigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf",
"gpu", "-pk", "gpu", "0", "neigh", "no"};
char **argv = (char **)args_neigh;
int argc = sizeof(args_neigh) / sizeof(char *);
LAMMPS::argv args_neigh = {"PairStyle", "-log", "none", "-echo",
"screen", "-nocite", "-sf", "gpu"};
LAMMPS::argv args_noneigh = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf",
"gpu", "-pk", "gpu", "0", "neigh", "no"};
LAMMPS::argv args = args_neigh;
// cannot use GPU neighbor list with hybrid pair style (yet)
if (test_config.pair_style.substr(0, 6) == "hybrid") {
argv = (char **)args_noneigh;
argc = sizeof(args_noneigh) / sizeof(char *);
args = args_noneigh;
}
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, false);
LAMMPS *lmp = init_lammps(args, test_config, false);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -854,18 +856,15 @@ TEST(PairStyle, intel)
if (!LAMMPS::is_installed_pkg("INTEL")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "intel", "0", "mode", "double", "omp",
"4", "lrt", "no", "-sf", "intel"};
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "intel", "0", "mode", "double", "omp",
"4", "lrt", "no", "-sf", "intel"};
// cannot use more than 1 thread for dpd styles due to pRNG
if (utils::strmatch(test_config.pair_style, "^dpd")) args[12] = "1";
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -942,13 +941,10 @@ TEST(PairStyle, opt)
if (!LAMMPS::is_installed_pkg("OPT")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "opt"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "opt"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config);
LAMMPS *lmp = init_lammps(args, test_config);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -1025,17 +1021,14 @@ TEST(PairStyle, single)
{
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
// need to add this dependency
test_config.prerequisites.emplace_back("atom", "full");
// create a LAMMPS instance with standard settings to detect the number of atom types
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config);
LAMMPS *lmp = init_lammps(args, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {
@ -1276,13 +1269,10 @@ TEST(PairStyle, extract)
{
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
LAMMPS *lmp = init_lammps(args, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {

2
unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 23 Jun 2022
date_generated: Thu Jul 7 09:00:39 2022
epsilon: 2e-13
epsilon: 1e-12
skip_tests:
prerequisites: ! |
atom full

2
unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:31 2022
epsilon: 5e-12
epsilon: 7.5e-12
skip_tests:
prerequisites: ! |
atom full

3
unittest/formats/CMakeLists.txt
View File

@ -1,3 +1,4 @@
# -*- CMake -*- file for tests of file reading or writing classes and functions in LAMMPS
add_executable(test_atom_styles test_atom_styles.cpp)
target_link_libraries(test_atom_styles PRIVATE lammps GTest::GMock)
@ -40,6 +41,8 @@ set_tests_properties(TextFileReader PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${
add_executable(test_file_operations test_file_operations.cpp)
target_link_libraries(test_file_operations PRIVATE lammps GTest::GMock)
add_test(NAME FileOperations COMMAND test_file_operations)
# try to mitigate possible OpenMPI bug
set_tests_properties(TextFileReader PROPERTIES ENVIRONMENT "OMPI_MCA_sharedfp=\"^sm\"")
add_executable(test_dump_atom test_dump_atom.cpp)
target_link_libraries(test_dump_atom PRIVATE lammps GTest::GMock)

16
unittest/formats/test_atom_styles.cpp
View File

@ -533,7 +533,7 @@ TEST_F(AtomStyleTest, atomic)
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
ASSERT_NE(lmp->atom->sametag, nullptr);
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_HASH);
ASSERT_EQ(lmp->atom->map_user, 2);
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_HASH);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
BEGIN_HIDE_OUTPUT();
command("pair_coeff * *");
@ -587,7 +587,7 @@ TEST_F(AtomStyleTest, atomic)
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_ARRAY);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
@ -597,6 +597,7 @@ TEST_F(AtomStyleTest, atomic)
command("delete_atoms group two compress no");
command("write_restart test_atom_styles.restart");
command("clear");
command("atom_modify map hash");
command("read_restart test_atom_styles.restart");
END_HIDE_OUTPUT();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
@ -629,8 +630,8 @@ TEST_F(AtomStyleTest, atomic)
EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_HASH);
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_HASH);
ASSERT_EQ(lmp->atom->map_tag_max, 3);
BEGIN_HIDE_OUTPUT();
command("reset_atom_ids");
@ -4561,8 +4562,8 @@ TEST_F(AtomStyleTest, property_atom)
expected.atom_style = "atomic";
expected.molecular = Atom::ATOMIC;
expected.tag_enable = 1;
expected.map_style = 1;
expected.map_user = 1;
expected.map_style = Atom::MAP_ARRAY;
expected.map_user = Atom::MAP_ARRAY;
expected.has_type = true;
expected.has_image = true;
expected.has_mask = true;
@ -4663,7 +4664,7 @@ TEST_F(AtomStyleTest, property_atom)
ASSERT_NE(lmp->atom->sametag, nullptr);
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_ARRAY);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
auto x = lmp->atom->x;
@ -4751,6 +4752,7 @@ TEST_F(AtomStyleTest, property_atom)
expected.has_ianame = true;
expected.has_daname = true;
expected.nextra_store = 12;
expected.map_user = Atom::MAP_NONE;
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
ASSERT_NE(lmp->atom->avec, nullptr);

18
unittest/formats/test_file_operations.cpp
View File

@ -324,7 +324,6 @@ TEST_F(FileOperationsTest, write_restart)
command("write_restart multi-%.restart");
command("write_restart multi2-%.restart fileper 2");
command("write_restart multi3-%.restart nfile 1");
if (Info::has_package("MPIIO")) command("write_restart test.restart.mpiio");
END_HIDE_OUTPUT();
ASSERT_FILE_EXISTS("noinit.restart");
@ -336,18 +335,6 @@ TEST_F(FileOperationsTest, write_restart)
ASSERT_FILE_EXISTS("multi2-0.restart");
ASSERT_FILE_EXISTS("multi3-base.restart");
ASSERT_FILE_EXISTS("multi3-0.restart");
if (Info::has_package("MPIIO")) {
ASSERT_FILE_EXISTS("test.restart.mpiio");
}
if (!Info::has_package("MPIIO")) {
TEST_FAILURE(".*ERROR: Writing to MPI-IO filename when MPIIO package is not inst.*",
command("write_restart test.restart.mpiio"););
} else {
TEST_FAILURE(".*ERROR: Restart file MPI-IO output not allowed with % in filename.*",
command("write_restart test.restart-%.mpiio"););
}
TEST_FAILURE(".*ERROR: Illegal write_restart command.*", command("write_restart"););
TEST_FAILURE(".*ERROR: Unknown write_restart keyword: xxxx.*",
command("write_restart test.restart xxxx"););
@ -401,7 +388,6 @@ TEST_F(FileOperationsTest, write_restart)
delete_file("multi3-base.restart");
delete_file("multi3-0.restart");
delete_file("triclinic.restart");
if (Info::has_package("MPIIO")) delete_file("test.restart.mpiio");
}
TEST_F(FileOperationsTest, write_data)
@ -611,6 +597,10 @@ TEST_F(FileOperationsTest, read_data_fix)
EXPECT_EQ(lmp->atom->tag[GETIDX(8)], 8);
EXPECT_EQ(lmp->atom->tag[GETIDX(9)], 9);
EXPECT_EQ(lmp->atom->tag[GETIDX(10)], 10);
// clean up
delete_file("test_mol_id_merge.data");
delete_file("test_mol_id.data");
}
int main(int argc, char **argv)

36
unittest/formats/test_input_convert.cpp
View File

@ -117,6 +117,17 @@ TEST_F(InputConvertTest, numeric)
TEST_FAILURE(".*ERROR: Expected floating point.*", utils::numeric(FLERR, nullptr, false, lmp););
TEST_FAILURE(".*ERROR: Expected floating point.*",
utils::numeric(FLERR, "2.56D+3", false, lmp););
TEST_FAILURE(".*ERROR: Floating point number.*out of range.*",
utils::numeric(FLERR, "1.0e2000", false, lmp););
TEST_FAILURE(".*ERROR: Expected floating .*", utils::numeric(FLERR, "--546700-", false, lmp););
TEST_FAILURE(".*ERROR: Expected floating.*", utils::numeric(FLERR, "546700+", false, lmp););
TEST_FAILURE(".*ERROR: Expected floating.*", utils::numeric(FLERR, "--546700", false, lmp););
TEST_FAILURE(".*ERROR: Expected floating.*", utils::numeric(FLERR, "++546700", false, lmp););
TEST_FAILURE(".*ERROR: Expected floating.*", utils::numeric(FLERR, "+-546700", false, lmp););
TEST_FAILURE(".*ERROR: Expected floating .*", utils::numeric(FLERR, "5.467e--1", false, lmp););
TEST_FAILURE(".*ERROR: Expected floating.*", utils::numeric(FLERR, "4.4e++1", false, lmp););
TEST_FAILURE(".*ERROR: Expected floating.*", utils::numeric(FLERR, "--5.0460", false, lmp););
TEST_FAILURE(".*ERROR: Expected floating.*", utils::numeric(FLERR, "++5.4670", false, lmp););
}
TEST_F(InputConvertTest, inumeric)
@ -142,6 +153,13 @@ TEST_F(InputConvertTest, inumeric)
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "0x05", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, nullptr, false, lmp););
TEST_FAILURE(".*ERROR: Integer.*out of range.*",
utils::inumeric(FLERR, "1263012546700", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "--546700-", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "546700+", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "--546700", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "++546700", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "+-546700", false, lmp););
}
TEST_F(InputConvertTest, bnumeric)
@ -167,6 +185,13 @@ TEST_F(InputConvertTest, bnumeric)
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "0x05", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, nullptr, false, lmp););
TEST_FAILURE(".*ERROR: Integer.*out of range.*",
utils::bnumeric(FLERR, "18446744073709551616123", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "--546700-", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "546700+", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "--546700", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "++546700", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "+-546700", false, lmp););
}
TEST_F(InputConvertTest, tnumeric)
@ -192,6 +217,17 @@ TEST_F(InputConvertTest, tnumeric)
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "0x05", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, nullptr, false, lmp););
#if defined(LAMMPS_SMALLBIG)
TEST_FAILURE(".*ERROR: Integer.*out of range.*",
utils::tnumeric(FLERR, "4294967296", false, lmp););
#endif
TEST_FAILURE(".*ERROR: Integer.*out of range.*",
utils::tnumeric(FLERR, "18446744073709551616123", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "--546700-", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "546700+", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "--546700", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "++546700", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "+-546700", false, lmp););
}
} // namespace LAMMPS_NS

2
unittest/fortran/CMakeLists.txt
View File

@ -1,3 +1,5 @@
# -*- CMake -*- file for testing the Fortran interface to LAMMPS
include(CheckGeneratorSupport)
if(NOT CMAKE_GENERATOR_SUPPORT_FORTRAN)
message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no Fortran support in build tool")

4
unittest/fortran/wrap_extract_variable.cpp
View File

@ -71,10 +71,10 @@ protected:
// clang-format off
const char *args[] =
{ "LAMMPS_Fortran_test", "-l", "none", "-echo", "screen", "-nocite",
"-var", "input_dir", input_dir, "-var", "zpos", "1.5", "-var", "x", "2" };
"-var", "input_dir", input_dir, "-var", "zpos", "1.5", "-var", "x", "2", nullptr };
// clang-format on
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(const char *);
int argc = (sizeof(args) / sizeof(const char *)) - 1;
::testing::internal::CaptureStdout();
lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_c_args(argc, argv);

19
unittest/python/CMakeLists.txt
View File

@ -1,7 +1,8 @@
# Test calling Python from LAMMPS (and importing the LAMMPS module
# inside those functions). This can do an "anonymous" import of symbols
# from the executable, so the shared library is not needed. The
# availability of the PYTHON package is tested for inside the tester.
# -*- CMake -*- file for tests calling Python from LAMMPS (and importing
# the LAMMPS module inside those functions). This can do an "anonymous"
# import of symbols from the executable, so the shared library is not
# needed. The availability of the PYTHON package is tested for inside
# the tester.
set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR})
@ -11,20 +12,12 @@ if(NOT BUILD_SHARED_LIBS)
return()
endif()
if(CMAKE_VERSION VERSION_LESS 3.12)
find_package(PythonInterp 3.6) # Deprecated since version 3.12
if(PYTHONINTERP_FOUND)
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
endif()
else()
find_package(Python COMPONENTS Interpreter Development)
endif()
find_package(Python 3.6 COMPONENTS Interpreter Development)
if(PKG_PYTHON)
add_executable(test_python_package test_python_package.cpp)
target_link_libraries(test_python_package PRIVATE lammps GTest::GMock)
target_compile_definitions(test_python_package PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
# this requires CMake 3.12. don't care to add backward compatibility for this.
if(Python_Development_FOUND)
target_compile_definitions(test_python_package PRIVATE -DTEST_HAVE_PYTHON_DEVELOPMENT=1)
target_link_libraries(test_python_package PRIVATE Python::Python)

20
unittest/testing/core.h
View File

@ -106,31 +106,21 @@ public:
}
protected:
std::string testbinary = "LAMMPSTest";
std::vector<std::string> args = {"-log", "none", "-echo", "screen", "-nocite"};
std::string testbinary = "LAMMPSTest";
LAMMPS::argv args = {"-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp;
Info *info;
void SetUp() override
{
int argc = args.size() + 1;
char **argv = new char *[argc];
argv[0] = LAMMPS_NS::utils::strdup(testbinary);
for (int i = 1; i < argc; i++) {
argv[i] = LAMMPS_NS::utils::strdup(args[i - 1]);
}
LAMMPS::argv full_args = {testbinary};
full_args.insert(full_args.end(), args.begin(), args.end());
HIDE_OUTPUT([&] {
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp = new LAMMPS(full_args, MPI_COMM_WORLD);
info = new Info(lmp);
});
InitSystem();
for (int i = 0; i < argc; i++) {
delete[] argv[i];
argv[i] = nullptr;
}
delete[] argv;
}
virtual void InitSystem() {}

11
unittest/tools/CMakeLists.txt
View File

@ -1,13 +1,8 @@
# -*- CMake -*- file for tests of utily functions and classes in LAMMPS
# we use python 3's subprocess module to run the tools and check the output
if(CMAKE_VERSION VERSION_LESS 3.12)
find_package(PythonInterp 3.5) # Deprecated since version 3.12
if(PYTHONINTERP_FOUND)
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
endif()
else()
find_package(Python 3.5 COMPONENTS Interpreter)
endif()
find_package(Python 3.6 COMPONENTS Interpreter)
get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG)
if(BUILD_IS_MULTI_CONFIG)
set(LAMMPS_SHELL_EXE_DIR ${CMAKE_BINARY_DIR}/$<CONFIG>)

1
unittest/utils/CMakeLists.txt
View File

@ -1,3 +1,4 @@
# -*- CMake -*- file for tests of utily functions and classes in LAMMPS
add_executable(test_tokenizer test_tokenizer.cpp)
target_link_libraries(test_tokenizer PRIVATE lammps GTest::GMockMain)