start tester tool for KIM commands (5fe83755) · Commits · 郑智淋 / lammps

src/KIM/kim_init.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -365,16 +365,16 @@ void KimInit::do_init(char model_name, char user_units, char *model_units, KIM
		KIM_Model_GetNumberOfParameters(pkim, &numberOfParameters);

		std::string mesg = "\nThis model has ";
		if (numberOfParameters)
		{
		if (numberOfParameters) {
		KIM_DataType kim_DataType;
		int extent;
		char const *str_name = NULL;
		char const *str_desc = NULL;

		mesg += std::to_string(numberOfParameters);
		mesg += " mutable parameters. \n";
		mesg += std::to_string(numberOfParameters) + " mutable parameters. \n";

		// TODO: aligned output is easy to do with fmtlib
		// https://fmt.dev/latest/syntax.html
		int max_len(0);
		for (int i = 0; i < numberOfParameters; ++i) {
		KIM_Model_GetParameterMetadata(pkim, i, &kim_DataType,

unittest/commands/CMakeLists.txt

+4 −0

Original line number	Diff line number	Diff line
		@@ -3,6 +3,10 @@ add_executable(test_simple_commands test_simple_commands.cpp)
		target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock GTest::GTest)
		add_test(NAME SimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})

		add_executable(test_kim_commands test_kim_commands.cpp)
		target_link_libraries(test_kim_commands PRIVATE lammps GTest::GMock GTest::GTest)
		add_test(NAME KimCommands COMMAND test_kim_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})

		add_executable(test_reset_ids test_reset_ids.cpp)
		target_compile_definitions(test_reset_ids PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
		target_link_libraries(test_reset_ids PRIVATE lammps GTest::GMock GTest::GTest)

unittest/commands/test_kim_commands.cpp

0 → 100644

+127 −0

Original line number	Diff line number	Diff line
		/* ----------------------------------------------------------------------
		LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		http://lammps.sandia.gov, Sandia National Laboratories
		Steve Plimpton, sjplimp@sandia.gov

		Copyright (2003) Sandia Corporation. Under the terms of Contract
		DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
		certain rights in this software. This software is distributed under
		the GNU General Public License.

		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#include "fmt/format.h"
		#include "info.h"
		#include "input.h"
		#include "lammps.h"
		#include "modify.h"
		#include "utils.h"
		#include "gmock/gmock.h"
		#include "gtest/gtest.h"

		#include <cstdlib>
		#include <mpi.h>

		// whether to print verbose output (i.e. not capturing LAMMPS screen output).
		bool verbose = false;

		using LAMMPS_NS::utils::split_words;

		namespace LAMMPS_NS {
		using ::testing::ExitedWithCode;
		using ::testing::MatchesRegex;
		using ::testing::StrEq;

		#define TEST_FAILURE(...) \
		if (Info::has_exceptions()) { \
		ASSERT_ANY_THROW({__VA_ARGS__}); \
		} else { \
		ASSERT_DEATH({__VA_ARGS__}, ""); \
		}

		class KimCommandsTest : public ::testing::Test {
		protected:
		LAMMPS *lmp;

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

		void TearDown() override
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		delete lmp;
		if (!verbose) ::testing::internal::GetCapturedStdout();
		}
		};

		TEST_F(KimCommandsTest, kim_init)
		{
		if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();

		::testing::internal::CaptureStdout();
		lmp->input->one("kim_init LennardJones_Ar real");
		::testing::internal::GetCapturedStdout();

		int ifix = lmp->modify->find_fix("KIM_MODEL_STORE");
		ASSERT_GE(ifix, 0);

		::testing::internal::CaptureStdout();
		TEST_FAILURE(lmp->input->one("kim_init"););
		auto mesg = ::testing::internal::GetCapturedStdout();
		ASSERT_THAT(mesg, MatchesRegex(".ERROR: Illegal kim_init command."));

		::testing::internal::CaptureStdout();
		TEST_FAILURE(lmp->input->one("kim_init Unknown_Model real"););
		mesg = ::testing::internal::GetCapturedStdout();
		ASSERT_THAT(mesg, MatchesRegex(".ERROR: KIM Model name not found."));
		}

		TEST_F(KimCommandsTest, kim_interactions_ar)
		{
		if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();

		::testing::internal::CaptureStdout();
		lmp->input->one("kim_init LennardJones_Ar real");
		lmp->input->one("lattice fcc 4.4300");
		lmp->input->one("region box block 0 10 0 10 0 10");
		lmp->input->one("create_box 1 box");
		lmp->input->one("create_atoms 1 box");
		lmp->input->one("kim_interactions Ar");
		lmp->input->one("mass 1 39.95");
		::testing::internal::GetCapturedStdout();

		int ifix = lmp->modify->find_fix("KIM_MODEL_STORE");
		ASSERT_GE(ifix, 0);
		}

		} // namespace LAMMPS_NS

		int main(int argc, char **argv)
		{
		MPI_Init(&argc, &argv);
		::testing::InitGoogleMock(&argc, argv);

		// handle arguments passed via environment variable
		if (const char *var = getenv("TEST_ARGS")) {
		std::vector<std::string> env = split_words(var);
		for (auto arg : env) {
		if (arg == "-v") {
		verbose = true;
		}
		}
		}

		if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;

		int rv = RUN_ALL_TESTS();
		MPI_Finalize();
		return rv;
		}

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