1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286
|
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS Development team: developers@lammps.org
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 "test_main.h"
#include "atom.h"
#include "error_stats.h"
#include "lammps.h"
#include "pointers.h"
#include "test_config.h"
#include "test_config_reader.h"
#include "utils.h"
#include "yaml_writer.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <cstdlib>
#include <cstring>
#include <ctime>
#include <iostream>
#include <mpi.h>
#include <vector>
using LAMMPS_NS::Atom;
using LAMMPS_NS::LAMMPS;
using LAMMPS_NS::tagint;
using LAMMPS_NS::utils::split_words;
using LAMMPS_NS::utils::trim;
void EXPECT_STRESS(const std::string &name, double *stress, const stress_t &expected_stress,
double epsilon)
{
SCOPED_TRACE("EXPECT_STRESS: " + name);
ErrorStats stats;
EXPECT_FP_LE_WITH_EPS(stress[0], expected_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], expected_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], expected_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], expected_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], expected_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], expected_stress.yz, epsilon);
if (print_stats) std::cerr << name << " stats: " << stats << std::endl;
}
void EXPECT_FORCES(const std::string &name, Atom *atom, const std::vector<coord_t> &f_ref,
double epsilon)
{
SCOPED_TRACE("EXPECT_FORCES: " + name);
double **f = atom->f;
tagint *tag = atom->tag;
const int nlocal = atom->nlocal;
ASSERT_EQ(nlocal + 1, f_ref.size());
ErrorStats stats;
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << name << " stats: " << stats << std::endl;
}
void EXPECT_POSITIONS(const std::string &name, Atom *atom, const std::vector<coord_t> &x_ref,
double epsilon)
{
SCOPED_TRACE("EXPECT_POSITIONS: " + name);
double **x = atom->x;
tagint *tag = atom->tag;
const int nlocal = atom->nlocal;
ASSERT_EQ(nlocal + 1, x_ref.size());
ErrorStats stats;
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << name << " stats: " << stats << std::endl;
}
void EXPECT_VELOCITIES(const std::string &name, Atom *atom, const std::vector<coord_t> &v_ref,
double epsilon)
{
SCOPED_TRACE("EXPECT_VELOCITIES: " + name);
double **v = atom->v;
tagint *tag = atom->tag;
const int nlocal = atom->nlocal;
ASSERT_EQ(nlocal + 1, v_ref.size());
ErrorStats stats;
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << name << " stats: " << stats << std::endl;
}
void EXPECT_TORQUES(const std::string &name, Atom *atom, const std::vector<coord_t> &t_ref,
double epsilon)
{
SCOPED_TRACE("EXPECT_TORQUES: " + name);
double **t = atom->torque;
tagint *tag = atom->tag;
const int nlocal = atom->nlocal;
ASSERT_EQ(nlocal + 1, t_ref.size());
ErrorStats stats;
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(t[i][0], t_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(t[i][1], t_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(t[i][2], t_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << name << " stats: " << stats << std::endl;
}
// common read_yaml_file function
bool read_yaml_file(const char *infile, TestConfig &config)
{
auto reader = TestConfigReader(config);
if (reader.parse_file(infile)) return false;
config.basename = reader.get_basename();
return true;
}
// write out common header items for yaml files
void write_yaml_header(YamlWriter *writer, TestConfig *cfg, const char *version)
{
// lammps_version
writer->emit("lammps_version", version);
// tags
writer->emit("tags", cfg->tags_line());
// date_generated
std::time_t now = time(nullptr);
std::string block = trim(ctime(&now));
writer->emit("date_generated", block);
// epsilon
writer->emit("epsilon", cfg->epsilon);
// skip tests
block.clear();
for (const auto &skip : cfg->skip_tests) {
if (block.empty())
block = skip;
else
block += " " + skip;
}
writer->emit("skip_tests", block);
// prerequisites
block.clear();
for (auto &prerequisite : cfg->prerequisites) {
block += prerequisite.first + " " + prerequisite.second + "\n";
}
writer->emit_block("prerequisites", block);
// pre_commands
block.clear();
for (auto &command : cfg->pre_commands) {
block += command + "\n";
}
writer->emit_block("pre_commands", block);
// post_commands
block.clear();
for (auto &command : cfg->post_commands) {
block += command + "\n";
}
writer->emit_block("post_commands", block);
// input_file
writer->emit("input_file", cfg->input_file);
}
// need to be defined in unit test body
extern void generate_yaml_file(const char *, const TestConfig &);
void usage(std::ostream &out, const char *name)
{
out << "usage: " << name << " <testfile.yaml> [OPTIONS]\n\n"
<< "Available options:\n"
<< " -g <newfile.yaml> regenerate yaml file under a new name\n"
<< " -d <folder> set folder where to find input files\n"
<< " -u update the original yaml file\n"
<< " -v run tests with verbose output\n"
<< " -s run tests with error statistics output\n"
<< " -h print this message\n"
<< std::endl;
}
// test configuration settings read from yaml file
TestConfig test_config;
// whether to print error statistics
bool print_stats = false;
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
// location for 'in.*' and 'data.*' files required by tests
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
std::string INPUT_FOLDER = STRINGIFY(TEST_INPUT_FOLDER);
int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (argc < 2) {
usage(std::cerr, argv[0]);
return 1;
}
if (!read_yaml_file(argv[1], test_config)) {
std::cerr << "Error parsing yaml file: " << argv[1] << std::endl;
return 2;
}
// 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 == "-u") {
generate_yaml_file(argv[1], test_config);
return 0;
} else if (arg == "-s") {
print_stats = true;
} else if (arg == "-v") {
verbose = true;
}
}
}
int iarg = 2;
while (iarg < argc) {
if (strcmp(argv[iarg], "-g") == 0) {
if (iarg + 1 < argc) {
generate_yaml_file(argv[iarg + 1], test_config);
MPI_Finalize();
return 0;
} else {
usage(std::cerr, argv[0]);
MPI_Finalize();
return 1;
}
} else if (strcmp(argv[iarg], "-u") == 0) {
generate_yaml_file(argv[1], test_config);
MPI_Finalize();
return 0;
} else if (strcmp(argv[iarg], "-d") == 0) {
if (iarg + 1 < argc) {
INPUT_FOLDER = argv[iarg + 1];
iarg += 2;
} else {
usage(std::cerr, argv[0]);
MPI_Finalize();
return 1;
}
} else if (strcmp(argv[iarg], "-s") == 0) {
print_stats = true;
++iarg;
} else if (strcmp(argv[iarg], "-v") == 0) {
verbose = true;
++iarg;
} else {
std::cerr << "unknown option: " << argv[iarg] << "\n\n";
usage(std::cerr, argv[0]);
MPI_Finalize();
return 1;
}
}
int rv = RUN_ALL_TESTS();
MPI_Finalize();
return rv;
}
|