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more detailed unit tests. do not fail if ncdump is missing.

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This commit is contained in:
Axel Kohlmeyer
2021-12-27 10:35:38 -05:00
parent 091f6164c8
commit 3262140b65
2 changed files with 271 additions and 15 deletions
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6
unittest/formats/CMakeLists.txt
View File

@ -117,11 +117,13 @@ add_test(NAME DumpLocal COMMAND test_dump_local WORKING_DIRECTORY ${CMAKE_CURREN
set_tests_properties(DumpLocal PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
if(PKG_NETCDF)
find_program(NCDUMP NAMES ncdump REQUIRED)
find_program(NCDUMP NAMES ncdump ncdump.exe)
add_executable(test_dump_netcdf test_dump_netcdf.cpp)
target_link_libraries(test_dump_netcdf PRIVATE lammps GTest::GMock)
add_test(NAME DumpNetCDF COMMAND test_dump_netcdf WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(DumpNetCDF PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};NCDUMP_BINARY=${NCDUMP}")
if(NOT (NCDUMP STREQUAL "NCDUMP-NOTFOUND"))
set_tests_properties(DumpNetCDF PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};NCDUMP_BINARY=${NCDUMP}")
endif()
endif()
if(BUILD_TOOLS)

280
unittest/formats/test_dump_netcdf.cpp
View File

@ -19,9 +19,11 @@
#include "output.h"
#include "thermo.h"
#include "utils.h"
#include "version.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <algorithm>
#include <string>
using ::testing::Eq;
@ -97,13 +99,139 @@ TEST_F(DumpNetCDFTest, run0_plain)
if (NCDUMP_BINARY) {
auto converted_file = convert_binary_to_text(dump_file);
auto lines = read_lines(converted_file);
auto words = utils::split_words(lines[0]);
auto header = utils::split_words(lines[0]);
ASSERT_EQ(lines.size(), 233);
ASSERT_THAT(words[0], Eq("netcdf"));
ASSERT_THAT(words[1]+".nc", Eq(dump_file));
words = utils::split_words(lines[3]);
ASSERT_THAT(words[0], Eq("atom"));
ASSERT_THAT(words[2], Eq("32"));
ASSERT_THAT(header[0], Eq("netcdf"));
ASSERT_THAT(header[1] + ".nc", Eq(dump_file));
// check dimensions section
auto section = std::find(lines.begin(), lines.end(), "dimensions:");
for (auto line = ++section; line < lines.end(); ++line) {
auto words = utils::split_words(*line);
if ((words.size() < 1) || (words[0] == "variables:")) break;
if (words[0] == "atom") ASSERT_THAT(words[2], Eq("32"));
if (words[0] == "label") ASSERT_THAT(words[2], Eq("10"));
if (words[0] == "Voigt") ASSERT_THAT(words[2], Eq("6"));
if (words[0] == "spatial") ASSERT_THAT(words[2], Eq("3"));
}
// check variables section
section = std::find(lines.begin(), lines.end(), "variables:");
for (auto line = ++section; line < lines.end(); ++line) {
auto words = utils::split_words(*line);
if ((words.size() < 2) || (words[0] == "data:")) break;
if (words[0] == "time:units") ASSERT_THAT(words[2], Eq("lj"));
if (words[0] == "time:scale_factor") ASSERT_THAT(words[2], Eq("0.005f"));
if (words[0] == "cell_origin:units") ASSERT_THAT(words[2], Eq("lj"));
if (words[0] == "cell_angles:units") ASSERT_THAT(words[2], Eq("degree"));
if (words[1] == "id(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "type(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "proc(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "procp1(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "mass(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "ix(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "iy(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "iz(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[0] == ":Conventions") ASSERT_THAT(words[2], Eq("AMBER"));
if (words[0] == ":ConventionVersion") ASSERT_THAT(words[2], Eq("1.0"));
if (words[0] == ":program") ASSERT_THAT(words[2], Eq("LAMMPS"));
if (words[0] == ":programVersion") ASSERT_THAT(words[2], Eq(LAMMPS_VERSION));
}
// check data section
section = std::find(lines.begin(), lines.end(), "data:");
for (auto line = ++section; line < lines.end(); ++line) {
auto words = utils::split_words(*line);
if (words.size() > 0) {
if (words[0] == "spatial") ASSERT_THAT(words[2], Eq("xyz"));
if (words[0] == "cell_spatial") ASSERT_THAT(words[2], Eq("abc"));
if (words[0] == "cell_origin") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("0,"));
ASSERT_THAT(words[1], Eq("0,"));
ASSERT_THAT(words[2], Eq("0"));
}
if (words[0] == "cell_lengths") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("3.359192,"));
ASSERT_THAT(words[1], Eq("3.359192,"));
ASSERT_THAT(words[2], Eq("3.359192"));
}
if (words[0] == "cell_angles") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("90,"));
ASSERT_THAT(words[1], Eq("90,"));
ASSERT_THAT(words[2], Eq("90"));
}
if (words[0] == "id") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("1,"));
ASSERT_THAT(words[1], Eq("2,"));
ASSERT_THAT(words[2], Eq("3,"));
ASSERT_THAT(words[3], Eq("4,"));
ASSERT_THAT(words[4], Eq("5,"));
ASSERT_THAT(words[5], Eq("6,"));
ASSERT_THAT(words[6], Eq("7,"));
ASSERT_THAT(words[7], Eq("8,"));
ASSERT_THAT(words[8], Eq("9,"));
ASSERT_THAT(words[9], Eq("10,"));
}
if (words[0] == "mass") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("1,"));
ASSERT_THAT(words[1], Eq("1,"));
ASSERT_THAT(words[2], Eq("1,"));
ASSERT_THAT(words[3], Eq("1,"));
ASSERT_THAT(words[4], Eq("1,"));
ASSERT_THAT(words[5], Eq("1,"));
ASSERT_THAT(words[6], Eq("1,"));
ASSERT_THAT(words[7], Eq("1,"));
ASSERT_THAT(words[8], Eq("1,"));
ASSERT_THAT(words[9], Eq("1,"));
}
if (words[0] == "coordinates") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("0,"));
ASSERT_THAT(words[1], Eq("0,"));
ASSERT_THAT(words[2], Eq("0,"));
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("0.8397981,"));
ASSERT_THAT(words[1], Eq("0.8397981,"));
ASSERT_THAT(words[2], Eq("0,"));
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("0.8397981,"));
ASSERT_THAT(words[1], Eq("0,"));
ASSERT_THAT(words[2], Eq("0.8397981,"));
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("0,"));
ASSERT_THAT(words[1], Eq("0.8397981,"));
ASSERT_THAT(words[2], Eq("0.8397981,"));
}
if (words[0] == "ix") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("0,"));
ASSERT_THAT(words[1], Eq("0,"));
ASSERT_THAT(words[2], Eq("0,"));
ASSERT_THAT(words[3], Eq("0,"));
ASSERT_THAT(words[4], Eq("0,"));
ASSERT_THAT(words[5], Eq("0,"));
ASSERT_THAT(words[6], Eq("0,"));
ASSERT_THAT(words[7], Eq("0,"));
ASSERT_THAT(words[8], Eq("0,"));
ASSERT_THAT(words[9], Eq("0,"));
}
}
}
delete_file(converted_file);
}
delete_file(dump_file);
@ -112,7 +240,7 @@ TEST_F(DumpNetCDFTest, run0_plain)
TEST_F(DumpNetCDFTest, run0_mpi)
{
if (!lammps_has_style(lmp, "dump", "netcdf/mpiio")) GTEST_SKIP();
auto dump_file = dump_filename("run0");
auto dump_file = dump_filename("mpi0");
auto fields = "id type proc procp1 mass x y z ix iy iz xu yu zu vx vy vz fx fy fz";
set_style("netcdf/mpiio");
generate_dump(dump_file, fields, "", 0);
@ -121,13 +249,139 @@ TEST_F(DumpNetCDFTest, run0_mpi)
if (NCDUMP_BINARY) {
auto converted_file = convert_binary_to_text(dump_file);
auto lines = read_lines(converted_file);
auto words = utils::split_words(lines[0]);
auto header = utils::split_words(lines[0]);
ASSERT_EQ(lines.size(), 234);
ASSERT_THAT(words[0], Eq("netcdf"));
ASSERT_THAT(words[1]+".nc", Eq(dump_file));
words = utils::split_words(lines[3]);
ASSERT_THAT(words[0], Eq("atom"));
ASSERT_THAT(words[2], Eq("32"));
ASSERT_THAT(header[0], Eq("netcdf"));
ASSERT_THAT(header[1] + ".nc", Eq(dump_file));
// check dimensions section
auto section = std::find(lines.begin(), lines.end(), "dimensions:");
for (auto line = ++section; line < lines.end(); ++line) {
auto words = utils::split_words(*line);
if ((words.size() < 1) || (words[0] == "variables:")) break;
if (words[0] == "atom") ASSERT_THAT(words[2], Eq("32"));
if (words[0] == "label") ASSERT_THAT(words[2], Eq("10"));
if (words[0] == "Voigt") ASSERT_THAT(words[2], Eq("6"));
if (words[0] == "spatial") ASSERT_THAT(words[2], Eq("3"));
}
// check variables section
section = std::find(lines.begin(), lines.end(), "variables:");
for (auto line = ++section; line < lines.end(); ++line) {
auto words = utils::split_words(*line);
if ((words.size() < 2) || (words[0] == "data:")) break;
if (words[0] == "time:units") ASSERT_THAT(words[2], Eq("lj"));
if (words[0] == "time:scale_factor") ASSERT_THAT(words[2], Eq("0.005f"));
if (words[0] == "cell_origin:units") ASSERT_THAT(words[2], Eq("lj"));
if (words[0] == "cell_angles:units") ASSERT_THAT(words[2], Eq("degree"));
if (words[1] == "id(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "type(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "proc(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "procp1(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "mass(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "ix(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "iy(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[1] == "iz(frame,") ASSERT_THAT(words[2], Eq("atom)"));
if (words[0] == ":Conventions") ASSERT_THAT(words[2], Eq("AMBER"));
if (words[0] == ":ConventionVersion") ASSERT_THAT(words[2], Eq("1.0"));
if (words[0] == ":program") ASSERT_THAT(words[2], Eq("LAMMPS"));
if (words[0] == ":programVersion") ASSERT_THAT(words[2], Eq(LAMMPS_VERSION));
}
// check data section
section = std::find(lines.begin(), lines.end(), "data:");
for (auto line = ++section; line < lines.end(); ++line) {
auto words = utils::split_words(*line);
if (words.size() > 0) {
if (words[0] == "spatial") ASSERT_THAT(words[2], Eq("xyz"));
if (words[0] == "cell_spatial") ASSERT_THAT(words[2], Eq("abc"));
if (words[0] == "cell_origin") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("0,"));
ASSERT_THAT(words[1], Eq("0,"));
ASSERT_THAT(words[2], Eq("0"));
}
if (words[0] == "cell_lengths") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("3.359192,"));
ASSERT_THAT(words[1], Eq("3.359192,"));
ASSERT_THAT(words[2], Eq("3.359192"));
}
if (words[0] == "cell_angles") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("90,"));
ASSERT_THAT(words[1], Eq("90,"));
ASSERT_THAT(words[2], Eq("90"));
}
if (words[0] == "id") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("1,"));
ASSERT_THAT(words[1], Eq("2,"));
ASSERT_THAT(words[2], Eq("3,"));
ASSERT_THAT(words[3], Eq("4,"));
ASSERT_THAT(words[4], Eq("5,"));
ASSERT_THAT(words[5], Eq("6,"));
ASSERT_THAT(words[6], Eq("7,"));
ASSERT_THAT(words[7], Eq("8,"));
ASSERT_THAT(words[8], Eq("9,"));
ASSERT_THAT(words[9], Eq("10,"));
}
if (words[0] == "mass") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("1,"));
ASSERT_THAT(words[1], Eq("1,"));
ASSERT_THAT(words[2], Eq("1,"));
ASSERT_THAT(words[3], Eq("1,"));
ASSERT_THAT(words[4], Eq("1,"));
ASSERT_THAT(words[5], Eq("1,"));
ASSERT_THAT(words[6], Eq("1,"));
ASSERT_THAT(words[7], Eq("1,"));
ASSERT_THAT(words[8], Eq("1,"));
ASSERT_THAT(words[9], Eq("1,"));
}
if (words[0] == "coordinates") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("0,"));
ASSERT_THAT(words[1], Eq("0,"));
ASSERT_THAT(words[2], Eq("0,"));
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("0.8397981,"));
ASSERT_THAT(words[1], Eq("0.8397981,"));
ASSERT_THAT(words[2], Eq("0,"));
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("0.8397981,"));
ASSERT_THAT(words[1], Eq("0,"));
ASSERT_THAT(words[2], Eq("0.8397981,"));
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("0,"));
ASSERT_THAT(words[1], Eq("0.8397981,"));
ASSERT_THAT(words[2], Eq("0.8397981,"));
}
if (words[0] == "ix") {
++line;
words = utils::split_words(*line);
ASSERT_THAT(words[0], Eq("0,"));
ASSERT_THAT(words[1], Eq("0,"));
ASSERT_THAT(words[2], Eq("0,"));
ASSERT_THAT(words[3], Eq("0,"));
ASSERT_THAT(words[4], Eq("0,"));
ASSERT_THAT(words[5], Eq("0,"));
ASSERT_THAT(words[6], Eq("0,"));
ASSERT_THAT(words[7], Eq("0,"));
ASSERT_THAT(words[8], Eq("0,"));
ASSERT_THAT(words[9], Eq("0,"));
}
}
}
delete_file(converted_file);
}
delete_file(dump_file);