Add tests for dump_custom (1fb7ba9e) · Commits · 郑智淋 / lammps

src/dump_custom.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -183,7 +183,7 @@ DumpCustom::DumpCustom(LAMMPS lmp, int narg, char *arg) :
		columns[0] = '\0';
		for (int iarg = 0; iarg < nfield; iarg++) {
		strcat(columns,earg[iarg]);
		strcat(columns," ");
		if (iarg+1 < nfield) strcat(columns," ");
		}
		}

unittest/formats/CMakeLists.txt

+5 −0

Original line number	Diff line number	Diff line
		@@ -29,6 +29,11 @@ target_link_libraries(test_dump_atom PRIVATE lammps GTest::GMock GTest::GTest)
		add_test(NAME DumpAtom COMMAND test_dump_atom WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
		set_tests_properties(DumpAtom PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")

		add_executable(test_dump_custom test_dump_custom.cpp)
		target_link_libraries(test_dump_custom PRIVATE lammps GTest::GMock GTest::GTest)
		add_test(NAME DumpCustom COMMAND test_dump_custom WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
		set_tests_properties(DumpCustom PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")

		if (BUILD_TOOLS)
		set_tests_properties(DumpAtom PROPERTIES ENVIRONMENT "BINARY2TXT_BINARY=$<TARGET_FILE:binary2txt>")
		endif()

unittest/formats/test_dump_custom.cpp

0 → 100644

+223 −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 "info.h"
		#include "input.h"
		#include "lammps.h"
		#include "utils.h"
		#include "gmock/gmock.h"
		#include "gtest/gtest.h"
		#include "fmt/format.h"
		#include "potential_file_reader.h"

		#include <cstring>
		#include <mpi.h>
		#include <iostream>
		#include <fstream>

		using namespace LAMMPS_NS;

		using ::testing::MatchesRegex;

		#define TEST_FAILURE(errmsg, ...) \
		if (Info::has_exceptions()) { \
		::testing::internal::CaptureStdout(); \
		ASSERT_ANY_THROW({__VA_ARGS__}); \
		auto mesg = ::testing::internal::GetCapturedStdout(); \
		ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
		} else { \
		if (Info::get_mpi_vendor() != "Open MPI") { \
		::testing::internal::CaptureStdout(); \
		ASSERT_DEATH({__VA_ARGS__}, ""); \
		auto mesg = ::testing::internal::GetCapturedStdout(); \
		ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
		} \
		}

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

		char * BINARY2TXT_BINARY = nullptr;

		static void delete_file(const std::string &filename)
		{
		remove(filename.c_str());
		}

		static size_t count_lines(const std::string &filename)
		{
		std::ifstream infile(filename);
		std::string line;
		size_t nlines = 0;

		while (std::getline(infile, line))
		++nlines;

		return nlines;
		}

		static bool equal_lines(const std::string &fileA, const std::string &fileB)
		{
		std::ifstream afile(fileA);
		std::ifstream bfile(fileB);
		std::string lineA, lineB;

		while (std::getline(afile, lineA)) {
		if(!std::getline(bfile, lineB)) return false;
		if(lineA != lineB) return false;
		}

		return true;
		}

		static std::vector<std::string> read_lines(const std::string &filename) {
		std::vector<std::string> lines;
		std::ifstream infile(filename);
		std::string line;

		while (std::getline(infile, line))
		lines.push_back(line);

		return lines;
		}

		static bool file_exists(const std::string &filename) {
		struct stat result;
		return stat(filename.c_str(), &result) == 0;
		}

		#define ASSERT_FILE_EXISTS(NAME) ASSERT_TRUE(file_exists(NAME))
		#define ASSERT_FILE_EQUAL(FILE_A, FILE_B) ASSERT_TRUE(equal_lines(FILE_A, FILE_B))

		class LAMMPSTest : public ::testing::Test {
		public:
		void command(const std::string &line) {
		lmp->input->one(line.c_str());
		}

		protected:
		const char * testbinary = "LAMMPSTest";
		LAMMPS *lmp;

		void SetUp() override
		{
		const char *args[] = { testbinary, "-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);
		InitSystem();
		if (!verbose) ::testing::internal::GetCapturedStdout();
		}


		virtual void InitSystem() {
		}

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

		class MeltTest : public LAMMPSTest {
		protected:
		virtual void InitSystem() override {
		command("units lj");
		command("atom_style atomic");

		command("lattice fcc 0.8442");
		command("region box block 0 2 0 2 0 2");
		command("create_box 1 box");
		command("create_atoms 1 box");
		command("mass 1 1.0");

		command("velocity all create 3.0 87287");

		command("pair_style lj/cut 2.5");
		command("pair_coeff 1 1 1.0 1.0 2.5");

		command("neighbor 0.3 bin");
		command("neigh_modify every 20 delay 0 check no");
		}
		};

		class DumpCustomTest : public MeltTest {
		};

		TEST_F(DumpCustomTest, run0)
		{
		auto dump_file = "dump_custom_run0.melt";

		if (!verbose) ::testing::internal::CaptureStdout();
		command(fmt::format("dump id all custom 1 {} id type x y vx fx", dump_file));
		command("run 0");
		if (!verbose) ::testing::internal::GetCapturedStdout();


		ASSERT_FILE_EXISTS(dump_file);
		auto lines = read_lines(dump_file);
		ASSERT_EQ(lines.size(), 41);
		ASSERT_STREQ(lines[4].c_str(), "ITEM: BOX BOUNDS pp pp pp");
		ASSERT_EQ(utils::split_words(lines[5]).size(), 2);
		ASSERT_STREQ(lines[8].c_str(), "ITEM: ATOMS id type x y vx fx");
		ASSERT_EQ(utils::split_words(lines[9]).size(), 6);
		delete_file(dump_file);
		}

		TEST_F(DumpCustomTest, triclinic_run0)
		{
		auto dump_file = "dump_custom_tri_run0.melt";
		if (!verbose) ::testing::internal::CaptureStdout();

		command("change_box all triclinic");
		command(fmt::format("dump id all custom 1 {} id type x y vx fx", dump_file));
		command("run 0");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		ASSERT_FILE_EXISTS(dump_file);

		auto lines = read_lines(dump_file);
		ASSERT_STREQ(lines[4].c_str(), "ITEM: BOX BOUNDS xy xz yz pp pp pp");
		ASSERT_EQ(utils::split_words(lines[5]).size(), 3);

		ASSERT_EQ(lines.size(), 41);
		delete_file(dump_file);
		}


		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 = utils::split_words(var);
		for (auto arg : env) {
		if (arg == "-v") {
		verbose = true;
		}
		}
		}

		BINARY2TXT_BINARY = getenv("BINARY2TXT_BINARY");

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

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

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