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Merge branch 'develop' into kokkos-unit-testing

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This commit is contained in:
alphataubio
2024-07-27 03:27:35 -04:00
committed by GitHub
parent 241d36b14e 7396426963
commit 16fabe83ae
768 changed files with 94241 additions and 15377 deletions
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33
unittest/force-styles/test_improper_style.cpp
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@ -70,7 +70,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
// check if prerequisite styles are available
Info *info = new Info(lmp);
int nfail = 0;
for (auto &prerequisite : cfg.prerequisites) {
for (const auto &prerequisite : cfg.prerequisites) {
std::string style = prerequisite.second;
// this is a test for improper styles, so if the suffixed
@ -120,7 +120,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("variable input_dir index " + INPUT_FOLDER);
for (auto &pre_command : cfg.pre_commands) {
for (const auto &pre_command : cfg.pre_commands) {
command(pre_command);
}
@ -129,17 +129,18 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("improper_style " + cfg.improper_style);
for (auto &improper_coeff : cfg.improper_coeff) {
for (const auto &improper_coeff : cfg.improper_coeff) {
command("improper_coeff " + improper_coeff);
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
command("run 0 post no");
command("variable write_data_pair index ii");
command("write_restart " + cfg.basename + ".restart");
command("write_data " + cfg.basename + ".data");
command("write_data " + cfg.basename + ".data pair ${write_data_pair}");
command("write_coeff " + cfg.basename + "-coeffs.in");
return lmp;
@ -175,12 +176,12 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
}
if ((cfg.improper_style.substr(0, 6) == "hybrid") || !lmp->force->improper->writedata) {
for (auto &improper_coeff : cfg.improper_coeff) {
for (const auto &improper_coeff : cfg.improper_coeff) {
command("improper_coeff " + improper_coeff);
}
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
@ -203,7 +204,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
command("variable newton_bond delete");
command("variable newton_bond index on");
for (auto &pre_command : cfg.pre_commands) {
for (const auto &pre_command : cfg.pre_commands) {
command(pre_command);
}
@ -213,10 +214,10 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file);
parse_input_script(input_file);
for (auto &improper_coeff : cfg.improper_coeff) {
for (const auto &improper_coeff : cfg.improper_coeff) {
command("improper_coeff " + improper_coeff);
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
command("run 0 post no");
@ -233,7 +234,7 @@ 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 (const auto &prerequisite : config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
return;
@ -252,7 +253,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// improper_coeff
block.clear();
for (auto &improper_coeff : config.improper_coeff) {
for (const auto &improper_coeff : config.improper_coeff) {
block += improper_coeff + "\n";
}
writer.emit_block("improper_coeff", block);
@ -270,14 +271,14 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit("init_energy", lmp->force->improper->energy);
// init_stress
auto stress = lmp->force->improper->virial;
auto *stress = lmp->force->improper->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", block);
// init_forces
block.clear();
auto f = lmp->atom->f;
auto *f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -338,7 +339,7 @@ TEST(ImproperStyle, plain)
double epsilon = test_config.epsilon;
ErrorStats stats;
auto improper = lmp->force->improper;
auto *improper = lmp->force->improper;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress, epsilon);
@ -458,7 +459,7 @@ TEST(ImproperStyle, omp)
double epsilon = 5.0 * test_config.epsilon;
ErrorStats stats;
auto improper = lmp->force->improper;
auto *improper = lmp->force->improper;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress,