Unverified Commit 76fb7972 authored by Richard Berger's avatar Richard Berger
Browse files

Simplify tests

parent 5533b923

unittest/force-styles/angle_style.cpp

+104 −83
Original line number Diff line number Diff line
@@ -51,16 +51,15 @@ using ::testing::HasSubstr; 


using namespace LAMMPS_NS;



static void delete_file(const std::string & filename) {

    remove(filename.c_str());

};



void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)

{

    std::string name;



    name = cfg.basename + ".restart";

    remove(name.c_str());

    name = cfg.basename + ".data";

    remove(name.c_str());

    name = cfg.basename + "-coeffs.in";

    remove(name.c_str());

    delete_file(cfg.basename + ".restart");

    delete_file(cfg.basename + ".data");

    delete_file(cfg.basename + "-coeffs.in");

    delete lmp;

}
@@ -75,7 +74,7 @@ LAMMPS *init_lammps(int argc, char **argv, 
    // check if prerequisite styles are available

    Info *info = new Info(lmp);

    int nfail = 0;

    for (auto prerequisite : cfg.prerequisites) {

    for (auto& prerequisite : cfg.prerequisites) {

        std::string style = prerequisite.second;



        // this is a test for angle styles, so if the suffixed
@@ -92,106 +91,128 @@ LAMMPS *init_lammps(int argc, char **argv, 
    if (nfail > 0) {

        delete info;

        cleanup_lammps(lmp,cfg);

        return NULL;

        return nullptr;

    }



    // utility lambdas to improve readability

    auto command = [&](const std::string & line){ 

        lmp->input->one(line.c_str());

    };

    auto parse_input_script = [&](const std::string & filename){

        lmp->input->file(filename.c_str());

    };



    if (newton) {

        lmp->input->one("variable newton_bond index on");

        command("variable newton_bond index on");

    } else {

        lmp->input->one("variable newton_bond index off");

        command("variable newton_bond index off");

    }



    std::string set_input_dir = "variable input_dir index ";

    set_input_dir += INPUT_FOLDER;

    lmp->input->one(set_input_dir.c_str());

    for (auto pre_command : cfg.pre_commands)

        lmp->input->one(pre_command.c_str());

    command("variable input_dir index " + INPUT_FOLDER);



    for (auto& pre_command : cfg.pre_commands) {

        command(pre_command);

    }



    std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;

    lmp->input->file(input_file.c_str());



    std::string cmd("angle_style ");

    cmd += cfg.angle_style;

    lmp->input->one(cmd.c_str());

    for (auto angle_coeff : cfg.angle_coeff) {

        cmd = "angle_coeff " + angle_coeff;

        lmp->input->one(cmd.c_str());

    }

    for (auto post_command : cfg.post_commands)

        lmp->input->one(post_command.c_str());

    lmp->input->one("run 0 post no");

    cmd = "write_restart " + cfg.basename + ".restart";

    lmp->input->one(cmd.c_str());

    cmd = "write_data " + cfg.basename + ".data";

    lmp->input->one(cmd.c_str());

    cmd = "write_coeff " + cfg.basename + "-coeffs.in";

    lmp->input->one(cmd.c_str());

    parse_input_script(input_file);



    command("angle_style " + cfg.angle_style);



    for (auto& angle_coeff : cfg.angle_coeff) {

        command("angle_coeff " + angle_coeff);

    }



    for (auto& post_command : cfg.post_commands) {

        command(post_command);

    }



    command("run 0 post no");

    command("write_restart " + cfg.basename + ".restart");

    command("write_data " + cfg.basename + ".data");

    command("write_coeff " + cfg.basename + "-coeffs.in");



    return lmp;

}



void run_lammps(LAMMPS *lmp)

{

    lmp->input->one("fix 1 all nve");

    lmp->input->one("compute pe all pe/atom");

    lmp->input->one("compute sum all reduce sum c_pe");

    lmp->input->one("thermo_style custom step temp pe press c_sum");

    lmp->input->one("thermo 2");

    lmp->input->one("run 4 post no");

    // utility lambda to improve readability

    auto command = [&](const std::string & line){ 

        lmp->input->one(line.c_str());

    };



    command("fix 1 all nve");

    command("compute pe all pe/atom");

    command("compute sum all reduce sum c_pe");

    command("thermo_style custom step temp pe press c_sum");

    command("thermo 2");

    command("run 4 post no");

}



void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)

{

    lmp->input->one("clear");

    std::string cmd("read_restart ");

    cmd += cfg.basename + ".restart";

    lmp->input->one(cmd.c_str());

    // utility lambda to improve readability

    auto command = [&](const std::string & line){ 

        lmp->input->one(line.c_str());

    };



    command("clear");

    command("read_restart " + cfg.basename + ".restart");



    if (!lmp->force->angle) {

        cmd = "angle_style " + cfg.angle_style;

        lmp->input->one(cmd.c_str());

        command("angle_style " + cfg.angle_style);

    }



    if ((cfg.angle_style.substr(0,6) == "hybrid")

        || !lmp->force->angle->writedata) {

        for (auto angle_coeff : cfg.angle_coeff) {

            cmd = "angle_coeff " + angle_coeff;

            lmp->input->one(cmd.c_str());

        for (auto& angle_coeff : cfg.angle_coeff) {

            command("angle_coeff " + angle_coeff);

        }

    }

    for (auto post_command : cfg.post_commands)

        lmp->input->one(post_command.c_str());

    lmp->input->one("run 0 post no");



    for (auto& post_command : cfg.post_commands) {

        command(post_command);

    }



    command("run 0 post no");

}



void data_lammps(LAMMPS *lmp, const TestConfig &cfg)

{

    lmp->input->one("clear");

    lmp->input->one("variable angle_style delete");

    lmp->input->one("variable data_file  delete");

    lmp->input->one("variable newton_bond delete");

    lmp->input->one("variable newton_bond index on");

    // utility lambdas to improve readability

    auto command = [&](const std::string & line){ 

        lmp->input->one(line.c_str());

    };

    auto parse_input_script = [&](const std::string & filename){

        lmp->input->file(filename.c_str());

    };



    for (auto pre_command : cfg.pre_commands)

        lmp->input->one(pre_command.c_str());

    command("clear");

    command("variable angle_style delete");

    command("variable data_file  delete");

    command("variable newton_bond delete");

    command("variable newton_bond index on");



    std::string cmd("variable angle_style index '");

    cmd += cfg.angle_style + "'";

    lmp->input->one(cmd.c_str());

    for (auto& pre_command : cfg.pre_commands) {

        command(pre_command);

    }



    cmd = "variable data_file index ";

    cmd += cfg.basename + ".data";

    lmp->input->one(cmd.c_str());

    command("variable angle_style index '" + cfg.angle_style + "'");

    command("variable data_file index " + cfg.basename + ".data");



    std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;

    lmp->input->file(input_file.c_str());

    parse_input_script(input_file);



    for (auto angle_coeff : cfg.angle_coeff) {

        cmd = "angle_coeff " + angle_coeff;

        lmp->input->one(cmd.c_str());

    for (auto& angle_coeff : cfg.angle_coeff) {

        command("angle_coeff " + angle_coeff);

    }

    for (auto post_command : cfg.post_commands)

        lmp->input->one(post_command.c_str());

    lmp->input->one("run 0 post no");



    for (auto& post_command : cfg.post_commands) {

        command(post_command);

    }



    command("run 0 post no");

}
@@ -207,7 +228,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) 
    if (!lmp) {

        std::cerr << "One or more prerequisite styles are not available "

            "in this LAMMPS configuration:\n";

        for (auto prerequisite : config.prerequisites) {

        for (auto& prerequisite : config.prerequisites) {

            std::cerr << prerequisite.first << "_style "

                      << prerequisite.second << "\n";

        }
@@ -235,21 +256,21 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) 


    // prerequisites

    block.clear();

    for (auto prerequisite :  config.prerequisites) {

    for (auto& prerequisite :  config.prerequisites) {

        block += prerequisite.first + " " + prerequisite.second + "\n";

    }

    writer.emit_block("prerequisites", block);



    // pre_commands

    block.clear();

    for (auto command :  config.pre_commands) {

    for (auto& command :  config.pre_commands) {

        block += command + "\n";

    }

    writer.emit_block("pre_commands", block);



    // post_commands

    block.clear();

    for (auto command : config.post_commands) {

    for (auto& command : config.post_commands) {

        block += command + "\n";

    }

    writer.emit_block("post_commands", block);
@@ -262,7 +283,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) 


    // angle_coeff

    block.clear();

    for (auto angle_coeff : config.angle_coeff) {

    for (auto& angle_coeff : config.angle_coeff) {

        block += angle_coeff + "\n";

    }

    writer.emit_block("angle_coeff", block);
@@ -270,7 +291,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) 
    // extract

    block.clear();

    std::stringstream outstr;

    for (auto data : config.extract) {

    for (auto& data : config.extract) {

        outstr << data.first << " " << data.second << std::endl;

    }

    writer.emit_block("extract", outstr.str());
@@ -336,7 +357,7 @@ TEST(AngleStyle, plain) { 
    if (!lmp) {

        std::cerr << "One or more prerequisite styles are not available "

            "in this LAMMPS configuration:\n";

        for (auto prerequisite : test_config.prerequisites) {

        for (auto& prerequisite : test_config.prerequisites) {

            std::cerr << prerequisite.first << "_style "

                      << prerequisite.second << "\n";

        }
@@ -570,7 +591,7 @@ TEST(AngleStyle, omp) { 
    if (!lmp) {

        std::cerr << "One or more prerequisite styles with /omp suffix\n"

            "are not available in this LAMMPS configuration:\n";

        for (auto prerequisite : test_config.prerequisites) {

        for (auto& prerequisite : test_config.prerequisites) {

            std::cerr << prerequisite.first << "_style "

                      << prerequisite.second << "\n";

        }

unittest/force-styles/bond_style.cpp

+141 −116
Original line number Diff line number Diff line
@@ -51,16 +51,15 @@ using ::testing::HasSubstr; 


using namespace LAMMPS_NS;



static void delete_file(const std::string & filename) {

    remove(filename.c_str());

};



void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)

{

    std::string name;



    name = cfg.basename + ".restart";

    remove(name.c_str());

    name = cfg.basename + ".data";

    remove(name.c_str());

    name = cfg.basename + "-coeffs.in";

    remove(name.c_str());

    delete_file(cfg.basename + ".restart");

    delete_file(cfg.basename + ".data");

    delete_file(cfg.basename + "-coeffs.in");

    delete lmp;

}
@@ -95,104 +94,125 @@ LAMMPS *init_lammps(int argc, char **argv, 
        return nullptr;

    }



    // utility lambdas to improve readability

    auto command = [&](const std::string & line){

        lmp->input->one(line.c_str());

    };

    auto parse_input_script = [&](const std::string & filename){

        lmp->input->file(filename.c_str());

    };



    if (newton) {

        lmp->input->one("variable newton_bond index on");

        command("variable newton_bond index on");

    } else {

        lmp->input->one("variable newton_bond index off");

        command("variable newton_bond index off");

    }



    std::string set_input_dir = "variable input_dir index ";

    set_input_dir += INPUT_FOLDER;

    lmp->input->one(set_input_dir.c_str());

    for (auto pre_command : cfg.pre_commands)

        lmp->input->one(pre_command.c_str());

    command("variable input_dir index " + INPUT_FOLDER);



    std::string input_file = INPUT_FOLDER + "/" + cfg.input_file;

    for (auto& pre_command : cfg.pre_commands) {

        command(pre_command);

    }



    std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;

    parse_input_script(input_file);



    lmp->input->file(input_file.c_str());

    command("bond_style " + cfg.bond_style);



    std::string cmd("bond_style ");

    cmd += cfg.bond_style;

    lmp->input->one(cmd.c_str());

    for (auto bond_coeff : cfg.bond_coeff) {

        cmd = "bond_coeff " + bond_coeff;

        lmp->input->one(cmd.c_str());

    for (auto& bond_coeff : cfg.bond_coeff) {

        command("bond_coeff " + bond_coeff);

    }

    for (auto post_command : cfg.post_commands)

        lmp->input->one(post_command.c_str());

    lmp->input->one("run 0 post no");

    cmd = "write_restart " + cfg.basename + ".restart";

    lmp->input->one(cmd.c_str());

    cmd = "write_data " + cfg.basename + ".data";

    lmp->input->one(cmd.c_str());

    cmd = "write_coeff " + cfg.basename + "-coeffs.in";

    lmp->input->one(cmd.c_str());



    for (auto& post_command : cfg.post_commands) {

        command(post_command);

    }



    command("run 0 post no");

    command("write_restart " + cfg.basename + ".restart");

    command("write_data " + cfg.basename + ".data");

    command("write_coeff " + cfg.basename + "-coeffs.in");



    return lmp;

}



void run_lammps(LAMMPS *lmp)

{

    lmp->input->one("fix 1 all nve");

    lmp->input->one("compute pe all pe/atom");

    lmp->input->one("compute sum all reduce sum c_pe");

    lmp->input->one("thermo_style custom step temp pe press c_sum");

    lmp->input->one("thermo 2");

    lmp->input->one("run 4 post no");

    // utility lambda to improve readability

    auto command = [&](const std::string & line){

        lmp->input->one(line.c_str());

    };



    command("fix 1 all nve");

    command("compute pe all pe/atom");

    command("compute sum all reduce sum c_pe");

    command("thermo_style custom step temp pe press c_sum");

    command("thermo 2");

    command("run 4 post no");

}



void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)

{

    lmp->input->one("clear");

    std::string cmd("read_restart ");

    cmd += cfg.basename + ".restart";

    lmp->input->one(cmd.c_str());

    // utility lambda to improve readability

    auto command = [&](const std::string & line){

        lmp->input->one(line.c_str());

    };



    command("clear");

    command("read_restart " + cfg.basename + ".restart");



    if (!lmp->force->bond) {

        cmd = "bond_style " + cfg.bond_style;

        lmp->input->one(cmd.c_str());

        command("bond_style " + cfg.bond_style);

    }



    if ((cfg.bond_style.substr(0,6) == "hybrid")

        || !lmp->force->bond->writedata) {

        for (auto bond_coeff : cfg.bond_coeff) {

            cmd = "bond_coeff " + bond_coeff;

            lmp->input->one(cmd.c_str());

        for (auto& bond_coeff : cfg.bond_coeff) {

            command("bond_coeff " + bond_coeff);

        }

    }



    for (auto& post_command : cfg.post_commands) {

        command(post_command);

    }

    for (auto post_command : cfg.post_commands)

        lmp->input->one(post_command.c_str());

    lmp->input->one("run 0 post no");



    command("run 0 post no");

}



void data_lammps(LAMMPS *lmp, const TestConfig &cfg)

{

    lmp->input->one("clear");

    lmp->input->one("variable bond_style delete");

    lmp->input->one("variable data_file  delete");

    lmp->input->one("variable newton_bond delete");

    lmp->input->one("variable newton_bond index on");

    // utility lambdas to improve readability

    auto command = [&](const std::string & line){

        lmp->input->one(line.c_str());

    };

    auto parse_input_script = [&](const std::string & filename){

        lmp->input->file(filename.c_str());

    };



    for (auto pre_command : cfg.pre_commands)

        lmp->input->one(pre_command.c_str());

    command("clear");

    command("variable bond_style delete");

    command("variable data_file  delete");

    command("variable newton_bond delete");

    command("variable newton_bond index on");



    std::string cmd("variable bond_style index '");

    cmd += cfg.bond_style + "'";

    lmp->input->one(cmd.c_str());

    for (auto& pre_command : cfg.pre_commands) {

        command(pre_command);

    }



    cmd = "variable data_file index ";

    cmd += cfg.basename + ".data";

    lmp->input->one(cmd.c_str());

    command("variable bond_style index '" + cfg.bond_style + "'");

    command("variable data_file index " + cfg.basename + ".data");



    std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;

    lmp->input->file(input_file.c_str());

    parse_input_script(input_file);



    for (auto bond_coeff : cfg.bond_coeff) {

        cmd = "bond_coeff " + bond_coeff;

        lmp->input->one(cmd.c_str());

    for (auto& bond_coeff : cfg.bond_coeff) {

        command("bond_coeff " + bond_coeff);

    }

    for (auto post_command : cfg.post_commands)

        lmp->input->one(post_command.c_str());

    lmp->input->one("run 0 post no");



    for (auto& post_command : cfg.post_commands) {

        command(post_command);

    }



    command("run 0 post no");

}



// re-generate yaml file with current settings.
@@ -761,63 +781,68 @@ TEST(BondStyle, single) { 
        GTEST_SKIP();

    }



    // utility lambda to improve readability

    auto command = [&](const std::string & line){

        lmp->input->one(line.c_str());

    };



    Bond *bond = lmp->force->bond;



    // now start over

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

    lmp->input->one("clear");

    lmp->input->one("variable newton_bond delete");

    lmp->input->one("variable newton_bond index on");



    std::string set_input_dir = "variable input_dir index ";

    set_input_dir += INPUT_FOLDER;

    lmp->input->one(set_input_dir.c_str());

    for (auto pre_command : test_config.pre_commands)

        lmp->input->one(pre_command.c_str());



    lmp->input->one("atom_style molecular");

    lmp->input->one("units ${units}");

    lmp->input->one("boundary p p p");

    lmp->input->one("newton ${newton_pair} ${newton_bond}");

    lmp->input->one("special_bonds lj/coul "

    command("clear");

    command("variable newton_bond delete");

    command("variable newton_bond index on");



    command("variable input_dir index " + INPUT_FOLDER);



    for (auto& pre_command : test_config.pre_commands) {

        command(pre_command);

    }



    command("atom_style molecular");

    command("units ${units}");

    command("boundary p p p");

    command("newton ${newton_pair} ${newton_bond}");

    command("special_bonds lj/coul "

            "${bond_factor} ${angle_factor} ${dihedral_factor}");



    lmp->input->one("atom_modify map array");

    lmp->input->one("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box");

    command("atom_modify map array");

    command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box");



    char buf[10];

    snprintf(buf,10,"%d",ntypes);

    std::string cmd("create_box 1 box");

    cmd += " bond/types ";

    snprintf(buf,10,"%d",nbondtypes);

    cmd += buf;

    cmd += " extra/bond/per/atom 2";

    cmd += " extra/special/per/atom 2";

    lmp->input->one(cmd.c_str());

    command(cmd);



    lmp->input->one("pair_style zero 8.0");

    lmp->input->one("pair_coeff * *");

    command("pair_style zero 8.0");

    command("pair_coeff * *");



    cmd = "bond_style ";

    cmd += test_config.bond_style;

    lmp->input->one(cmd.c_str());

    command("bond_style " + test_config.bond_style);

    bond = lmp->force->bond;



    for (auto bond_coeff : test_config.bond_coeff) {

        cmd = "bond_coeff " + bond_coeff;

        lmp->input->one(cmd.c_str());

        command("bond_coeff " + bond_coeff);

    }



    // create (only) four atoms and two bonds

    lmp->input->one("mass * 1.0");

    lmp->input->one("create_atoms 1 single  5.0 -0.75  0.4 units box");

    lmp->input->one("create_atoms 1 single  5.5  0.25 -0.1 units box");

    lmp->input->one("create_atoms 1 single -5.0  0.75  0.4 units box");

    lmp->input->one("create_atoms 1 single -5.5 -0.25 -0.1 units box");

    lmp->input->one("create_bonds single/bond 1 1 2");

    lmp->input->one("create_bonds single/bond 2 3 4");

    for (auto post_command : test_config.post_commands)

        lmp->input->one(post_command.c_str());

    lmp->input->one("run 0 post no");

    command("mass * 1.0");

    command("create_atoms 1 single  5.0 -0.75  0.4 units box");

    command("create_atoms 1 single  5.5  0.25 -0.1 units box");

    command("create_atoms 1 single -5.0  0.75  0.4 units box");

    command("create_atoms 1 single -5.5 -0.25 -0.1 units box");

    command("create_bonds single/bond 1 1 2");

    command("create_bonds single/bond 2 3 4");



    for (auto& post_command : test_config.post_commands) {

        command(post_command);

    }



    command("run 0 post no");

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



    int idx1 = lmp->atom->map(1);
@@ -857,8 +882,8 @@ TEST(BondStyle, single) { 
    EXPECT_FP_LE_WITH_EPS(f[idx4][2], fsingle*delz2, epsilon);



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

    lmp->input->one("displace_atoms all random 0.5 0.5 0.5 23456");

    lmp->input->one("run 0 post no");

    command("displace_atoms all random 0.5 0.5 0.5 23456");

    command("run 0 post no");

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



    f = lmp->atom->f;
@@ -895,8 +920,8 @@ TEST(BondStyle, single) { 
    EXPECT_FP_LE_WITH_EPS(f[idx4][2], fsingle*delz2, epsilon);



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

    lmp->input->one("displace_atoms all random 0.5 0.5 0.5 456963");

    lmp->input->one("run 0 post no");

    command("displace_atoms all random 0.5 0.5 0.5 456963");

    command("run 0 post no");

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



    f = lmp->atom->f;
@@ -933,8 +958,8 @@ TEST(BondStyle, single) { 
    EXPECT_FP_LE_WITH_EPS(f[idx4][2], fsingle*delz2, epsilon);



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

    lmp->input->one("displace_atoms all random 0.5 0.5 0.5 9726532");

    lmp->input->one("run 0 post no");

    command("displace_atoms all random 0.5 0.5 0.5 9726532");

    command("run 0 post no");

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



    f = lmp->atom->f;

unittest/force-styles/pair_style.cpp

+162 −128

File changed.

Preview size limit exceeded, changes collapsed.

CRA Git | Maintained and supported by SUSTech CRA and CCSE