add tester tool for lattice and region commands

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_lattice_region test_lattice_region.cpp)

target_link_libraries(test_lattice_region PRIVATE lammps GTest::GMock GTest::GTest)

add_test(NAME LatticeRegion COMMAND test_lattice_region 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})

/* ----------------------------------------------------------------------

   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 "domain.h"

#include "fmt/format.h"

#include "info.h"

#include "input.h"

#include "lammps.h"

#include "lattice.h"

#include "region.h"

#include "utils.h"

#include "gmock/gmock.h"

#include "gtest/gtest.h"

#include <cstdio>

#include <cstring>

#include <fstream>

#include <iostream>

#include <mpi.h>

// whether to print verbose output (i.e. not capturing LAMMPS screen output).

bool verbose = false;

#if defined(OMPI_MAJOR_VERSION)

const bool have_openmpi = true;

#else

const bool have_openmpi = false;

#endif

using LAMMPS_NS::utils::split_words;

namespace LAMMPS_NS {

using ::testing::ExitedWithCode;

using ::testing::MatchesRegex;

using ::testing::StrEq;

#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 (!have_openmpi) {                                      \

            ::testing::internal::CaptureStdout();                 \

            ASSERT_DEATH({__VA_ARGS__}, "");                      \

            auto mesg = ::testing::internal::GetCapturedStdout(); \

            ASSERT_THAT(mesg, MatchesRegex(errmsg));              \

        }                                                         \

    }

class LatticeRegionTest : public ::testing::Test {

protected:

    LAMMPS *lmp;

    void SetUp() override

    {

        const char *args[] = {"LatticeRegionTest", "-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);

        lmp->input->one("units metal");

        if (!verbose) ::testing::internal::GetCapturedStdout();

    }

    void TearDown() override

    {

        if (!verbose) ::testing::internal::CaptureStdout();

        delete lmp;

        if (!verbose) ::testing::internal::GetCapturedStdout();

    }

};

TEST_F(LatticeRegionTest, lattice_none)

{

    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("lattice none 2.0");

    if (!verbose) ::testing::internal::GetCapturedStdout();

    auto lattice = lmp->domain->lattice;

    ASSERT_EQ(lattice->style, Lattice::NONE);

    ASSERT_EQ(lattice->xlattice, 2.0);

    ASSERT_EQ(lattice->ylattice, 2.0);

    ASSERT_EQ(lattice->zlattice, 2.0);

    ASSERT_EQ(lattice->nbasis, 0);

    ASSERT_EQ(lattice->basis, nullptr);

    TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice"););

    TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice xxx"););

    TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice none 1.0 origin"););

    TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("lattice none xxx"););

}

TEST_F(LatticeRegionTest, lattice_sc)

{

    ::testing::internal::CaptureStdout();

    lmp->input->one("lattice sc 2.0");

    auto output = ::testing::internal::GetCapturedStdout();

    if (verbose) std::cout << output;

    ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 2.0* 2.0* 2.0*.*"));

    auto lattice = lmp->domain->lattice;

    ASSERT_EQ(lattice->style, Lattice::SC);

    ASSERT_EQ(lattice->xlattice, 2.0);

    ASSERT_EQ(lattice->ylattice, 2.0);

    ASSERT_EQ(lattice->zlattice, 2.0);

    ASSERT_EQ(lattice->nbasis, 1);

    ASSERT_NE(lattice->basis, nullptr);

    ASSERT_EQ(lattice->a1[0], 1.0);

    ASSERT_EQ(lattice->a1[1], 0.0);

    ASSERT_EQ(lattice->a1[2], 0.0);

    ASSERT_EQ(lattice->a2[0], 0.0);

    ASSERT_EQ(lattice->a2[1], 1.0);

    ASSERT_EQ(lattice->a2[2], 0.0);

    ASSERT_EQ(lattice->a3[0], 0.0);

    ASSERT_EQ(lattice->a3[1], 0.0);

    ASSERT_EQ(lattice->a3[2], 1.0);

    ASSERT_EQ(lattice->basis[0][0], 0.0);

    ASSERT_EQ(lattice->basis[0][1], 0.0);

    ASSERT_EQ(lattice->basis[0][2], 0.0);

    TEST_FAILURE(".*ERROR: Illegal lattice command.*",

                 lmp->input->one("lattice sc 1.0 origin 1.0 1.0 1.0"););

    TEST_FAILURE(".*ERROR: Illegal lattice command.*",

                 lmp->input->one("lattice sc 1.0 origin 1.0"););

    TEST_FAILURE(".*ERROR: Expected floating point.*",

                 lmp->input->one("lattice sc 1.0 origin xxx 1.0 1.0"););

}

TEST_F(LatticeRegionTest, lattice_bcc)

{

    if (!verbose) ::testing::internal::CaptureStdout();

    lmp->input->one("lattice bcc 4.2 orient x 1 1 0 orient y -1 1 0");

    if (!verbose) ::testing::internal::GetCapturedStdout();

    auto lattice = lmp->domain->lattice;

    ASSERT_EQ(lattice->style, Lattice::BCC);

    ASSERT_DOUBLE_EQ(lattice->xlattice, sqrt(2.0)*4.2);

    ASSERT_DOUBLE_EQ(lattice->ylattice, sqrt(2.0)*4.2);

    ASSERT_DOUBLE_EQ(lattice->zlattice, 4.2);

    ASSERT_EQ(lattice->nbasis, 2);

    ASSERT_EQ(lattice->basis[0][0], 0.0);

    ASSERT_EQ(lattice->basis[0][1], 0.0);

    ASSERT_EQ(lattice->basis[0][2], 0.0);

    ASSERT_EQ(lattice->basis[1][0], 0.5);

    ASSERT_EQ(lattice->basis[1][1], 0.5);

    ASSERT_EQ(lattice->basis[1][2], 0.5);

}

} // namespace LAMMPS_NS

int main(int argc, char **argv)

{

    MPI_Init(&argc, &argv);

    ::testing::InitGoogleMock(&argc, argv);

    if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())

        std::cout << "Warning: using OpenMPI without exceptions. "

                     "Death tests will be skipped\n";

    // 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;

}