From 1fb7ba9e4b74d1cca89affc1c28d85402345e953 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 13 Aug 2020 12:35:47 -0400 Subject: [PATCH] Add tests for dump_custom --- src/dump_custom.cpp | 2 +- unittest/formats/CMakeLists.txt | 5 + unittest/formats/test_dump_custom.cpp | 223 ++++++++++++++++++++++++++ 3 files changed, 229 insertions(+), 1 deletion(-) create mode 100644 unittest/formats/test_dump_custom.cpp diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index e82636efac..f0780e9839 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -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," "); } } diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt index b60aa3ab9b..df8ed31750 100644 --- a/unittest/formats/CMakeLists.txt +++ b/unittest/formats/CMakeLists.txt @@ -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=$") endif() diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp new file mode 100644 index 0000000000..88feaacaca --- /dev/null +++ b/unittest/formats/test_dump_custom.cpp @@ -0,0 +1,223 @@ +/* ---------------------------------------------------------------------- + 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 +#include +#include +#include + +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 read_lines(const std::string &filename) { + std::vector 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 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; +}