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Merge branch 'master' into platform-namespace

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This commit is contained in:
Axel Kohlmeyer
2021-10-01 21:58:52 -04:00
parent 15b3e875d5 05b368e1c6
commit a8193f42b8
138 changed files with 1332 additions and 1526 deletions
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4
unittest/commands/test_reset_ids.cpp
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@ -637,10 +637,10 @@ TEST_F(ResetIDsTest, DeathTests)
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
command("reset_mol_ids all compress"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("reset_mol_ids all compress xxx"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids all single"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("reset_mol_ids all single xxx"););
}

25
unittest/commands/test_simple_commands.cpp
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@ -160,7 +160,8 @@ TEST_F(SimpleCommandsTest, Partition)
BEGIN_HIDE_OUTPUT();
command("echo none");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Illegal partition command .*", command("partition xxx 1 echo none"););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("partition xxx 1 echo none"););
TEST_FAILURE(".*ERROR: Numeric index 2 is out of bounds.*",
command("partition yes 2 echo none"););
@ -248,6 +249,8 @@ TEST_F(SimpleCommandsTest, Suffix)
ASSERT_EQ(lmp->suffix2, nullptr);
TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*", command("suffix on"););
TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*", command("suffix yes"););
TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*", command("suffix true"););
BEGIN_HIDE_OUTPUT();
command("suffix one");
@ -271,6 +274,26 @@ TEST_F(SimpleCommandsTest, Suffix)
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 0);
BEGIN_HIDE_OUTPUT();
command("suffix yes");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 1);
BEGIN_HIDE_OUTPUT();
command("suffix no");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 0);
BEGIN_HIDE_OUTPUT();
command("suffix true");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 1);
BEGIN_HIDE_OUTPUT();
command("suffix false");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 0);
BEGIN_HIDE_OUTPUT();
command("suffix on");
END_HIDE_OUTPUT();

4
unittest/formats/CMakeLists.txt
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@ -7,6 +7,10 @@ add_executable(test_image_flags test_image_flags.cpp)
target_link_libraries(test_image_flags PRIVATE lammps GTest::GMock GTest::GTest)
add_test(NAME ImageFlags COMMAND test_image_flags WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_executable(test_input_convert test_input_convert.cpp)
target_link_libraries(test_input_convert PRIVATE lammps GTest::GMockMain GTest::GMock GTest::GTest)
add_test(NAME InputConvert COMMAND test_input_convert WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_executable(test_molecule_file test_molecule_file.cpp)
target_link_libraries(test_molecule_file PRIVATE lammps GTest::GMock GTest::GTest)
add_test(NAME MoleculeFile COMMAND test_molecule_file WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})

26
unittest/formats/test_dump_atom.cpp
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@ -120,7 +120,7 @@ TEST_F(DumpAtomTest, format_line_run0)
TEST_F(DumpAtomTest, no_scale_run0)
{
auto dump_file = "dump_no_scale_run0.melt";
generate_dump(dump_file, "scale no", 0);
generate_dump(dump_file, "scale off", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
@ -135,7 +135,7 @@ TEST_F(DumpAtomTest, no_scale_run0)
TEST_F(DumpAtomTest, no_buffer_no_scale_run0)
{
auto dump_file = "dump_no_buffer_no_scale_run0.melt";
generate_dump(dump_file, "buffer no scale no", 0);
generate_dump(dump_file, "buffer false scale false", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
@ -150,7 +150,7 @@ TEST_F(DumpAtomTest, no_buffer_no_scale_run0)
TEST_F(DumpAtomTest, no_buffer_with_scale_run0)
{
auto dump_file = "dump_no_buffer_with_scale_run0.melt";
generate_dump(dump_file, "buffer no scale yes", 0);
generate_dump(dump_file, "buffer 0 scale 1", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
@ -165,7 +165,7 @@ TEST_F(DumpAtomTest, no_buffer_with_scale_run0)
TEST_F(DumpAtomTest, with_image_run0)
{
auto dump_file = "dump_with_image_run0.melt";
generate_dump(dump_file, "scale no image yes", 0);
generate_dump(dump_file, "scale no image on", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
@ -178,7 +178,7 @@ TEST_F(DumpAtomTest, with_image_run0)
TEST_F(DumpAtomTest, with_units_run0)
{
auto dump_file = "dump_with_units_run0.melt";
generate_dump(dump_file, "scale no units yes", 0);
generate_dump(dump_file, "scale false units 1", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
@ -193,7 +193,7 @@ TEST_F(DumpAtomTest, with_units_run0)
TEST_F(DumpAtomTest, with_time_run0)
{
auto dump_file = "dump_with_time_run0.melt";
generate_dump(dump_file, "scale no time yes", 0);
generate_dump(dump_file, "scale off time true", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
@ -207,7 +207,7 @@ TEST_F(DumpAtomTest, with_time_run0)
TEST_F(DumpAtomTest, with_units_run1)
{
auto dump_file = "dump_with_units_run1.melt";
generate_dump(dump_file, "scale no units yes", 1);
generate_dump(dump_file, "scale 0 units on", 1);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
@ -222,7 +222,7 @@ TEST_F(DumpAtomTest, with_units_run1)
TEST_F(DumpAtomTest, no_buffer_with_scale_and_image_run0)
{
auto dump_file = "dump_no_buffer_with_scale_and_image_run0.melt";
generate_dump(dump_file, "buffer no scale yes image yes", 0);
generate_dump(dump_file, "buffer 0 scale 1 image true", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
@ -253,7 +253,7 @@ TEST_F(DumpAtomTest, triclinic_with_units_run0)
{
auto dump_file = "dump_triclinic_with_units_run0.melt";
enable_triclinic();
generate_dump(dump_file, "units yes", 0);
generate_dump(dump_file, "units on", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
@ -271,7 +271,7 @@ TEST_F(DumpAtomTest, triclinic_with_time_run0)
{
auto dump_file = "dump_triclinic_with_time_run0.melt";
enable_triclinic();
generate_dump(dump_file, "time yes", 0);
generate_dump(dump_file, "time on", 0);
ASSERT_FILE_EXISTS(dump_file);
auto lines = read_lines(dump_file);
@ -548,7 +548,8 @@ TEST_F(DumpAtomTest, dump_modify_scale_invalid)
command("dump id all atom 1 dump.txt");
END_HIDE_OUTPUT();
TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id scale true"););
TEST_FAILURE(".*Expected boolean parameter instead of 'xxx'.*",
command("dump_modify id scale xxx"););
}
TEST_F(DumpAtomTest, dump_modify_image_invalid)
@ -557,7 +558,8 @@ TEST_F(DumpAtomTest, dump_modify_image_invalid)
command("dump id all atom 1 dump.txt");
END_HIDE_OUTPUT();
TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id image true"););
TEST_FAILURE(".*Expected boolean parameter instead of 'xxx'.*",
command("dump_modify id image xxx"););
}
TEST_F(DumpAtomTest, dump_modify_invalid)

179
unittest/formats/test_input_convert.cpp Normal file
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@ -0,0 +1,179 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, 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 "../testing/core.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "library.h"
#include "utils.h"
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
using ::testing::Eq;
class InputConvertTest : public LAMMPSTest {
protected:
void SetUp() override
{
testbinary = "InputConvertTest";
LAMMPSTest::SetUp();
ASSERT_NE(lmp, nullptr);
}
void TearDown() override { LAMMPSTest::TearDown(); }
};
TEST_F(InputConvertTest, logical)
{
EXPECT_EQ(utils::logical(FLERR, "yes", false, lmp), 1);
EXPECT_EQ(utils::logical(FLERR, "true", false, lmp), 1);
EXPECT_EQ(utils::logical(FLERR, "on", false, lmp), 1);
EXPECT_EQ(utils::logical(FLERR, "1", false, lmp), 1);
EXPECT_EQ(utils::logical(FLERR, "no", false, lmp), 0);
EXPECT_EQ(utils::logical(FLERR, "false", false, lmp), 0);
EXPECT_EQ(utils::logical(FLERR, "off", false, lmp), 0);
EXPECT_EQ(utils::logical(FLERR, "0", false, lmp), 0);
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "YES", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "Yes", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "On", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "ON", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "TRUE", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "True", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "NO", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "No", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "Off", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "OFF", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "FALSE", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "False", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "yay", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "xxx", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "none", false, lmp););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of.*",
utils::logical(FLERR, "5", false, lmp););
}
TEST_F(InputConvertTest, numeric)
{
EXPECT_DOUBLE_EQ(utils::numeric(FLERR, "0", false, lmp), 0);
EXPECT_DOUBLE_EQ(utils::numeric(FLERR, "0.1", false, lmp), 0.1);
EXPECT_DOUBLE_EQ(utils::numeric(FLERR, "-.232", false, lmp), -0.232);
EXPECT_DOUBLE_EQ(utils::numeric(FLERR, ".2e5", false, lmp), 20000.0);
EXPECT_DOUBLE_EQ(utils::numeric(FLERR, "2.5e-10", false, lmp), 2.5e-10);
EXPECT_DOUBLE_EQ(utils::numeric(FLERR, "+0.3", false, lmp), 0.3);
EXPECT_DOUBLE_EQ(utils::numeric(FLERR, "10000000000", false, lmp), 1e10);
EXPECT_DOUBLE_EQ(utils::numeric(FLERR, "2.56E+3", false, lmp), 2560);
TEST_FAILURE(".*ERROR: Expected floating point.*", utils::numeric(FLERR, "yay", false, lmp););
TEST_FAILURE(".*ERROR: Expected floating point.*", utils::numeric(FLERR, "", false, lmp););
TEST_FAILURE(".*ERROR: Expected floating point.*", utils::numeric(FLERR, nullptr, false, lmp););
TEST_FAILURE(".*ERROR: Expected floating point.*",
utils::numeric(FLERR, "2.56D+3", false, lmp););
}
TEST_F(InputConvertTest, inumeric)
{
EXPECT_EQ(utils::inumeric(FLERR, "0", false, lmp), 0);
EXPECT_EQ(utils::inumeric(FLERR, "-1", false, lmp), -1);
EXPECT_EQ(utils::inumeric(FLERR, "10000", false, lmp), 10000);
EXPECT_EQ(utils::inumeric(FLERR, "-532410", false, lmp), -532410);
EXPECT_EQ(utils::inumeric(FLERR, "-0", false, lmp), 0);
EXPECT_EQ(utils::inumeric(FLERR, "0100", false, lmp), 100);
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "yay", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "0.1", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "1.1", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "1e5", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "0x05", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, "", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::inumeric(FLERR, nullptr, false, lmp););
}
TEST_F(InputConvertTest, bnumeric)
{
EXPECT_EQ(utils::bnumeric(FLERR, "0", false, lmp), 0);
EXPECT_EQ(utils::bnumeric(FLERR, "-1", false, lmp), -1);
EXPECT_EQ(utils::bnumeric(FLERR, "10000", false, lmp), 10000);
EXPECT_EQ(utils::bnumeric(FLERR, "-532410", false, lmp), -532410);
EXPECT_EQ(utils::bnumeric(FLERR, "-0", false, lmp), 0);
EXPECT_EQ(utils::bnumeric(FLERR, "0100", false, lmp), 100);
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "yay", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "0.1", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "1.1", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "1e5", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "0x05", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, "", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::bnumeric(FLERR, nullptr, false, lmp););
}
TEST_F(InputConvertTest, tnumeric)
{
EXPECT_EQ(utils::tnumeric(FLERR, "0", false, lmp), 0);
EXPECT_EQ(utils::tnumeric(FLERR, "-1", false, lmp), -1);
EXPECT_EQ(utils::tnumeric(FLERR, "10000", false, lmp), 10000);
EXPECT_EQ(utils::tnumeric(FLERR, "-532410", false, lmp), -532410);
EXPECT_EQ(utils::tnumeric(FLERR, "-0", false, lmp), 0);
EXPECT_EQ(utils::tnumeric(FLERR, "0100", false, lmp), 100);
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "yay", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "0.1", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "1.1", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "1e5", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "0x05", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, "", false, lmp););
TEST_FAILURE(".*ERROR: Expected integer.*", utils::tnumeric(FLERR, nullptr, false, lmp););
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)
{
lammps_mpi_init();
::testing::InitGoogleMock(&argc, argv);
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {
auto 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();
lammps_mpi_finalize();
return rv;
}

4
unittest/python/python-capabilities.py
View File

@ -166,9 +166,9 @@ class PythonCapabilities(unittest.TestCase):
self.assertIn('single',settings['GPU']['precision'])
if self.cmake_cache['PKG_KOKKOS']:
if self.cmake_cache['Kokkos_ENABLE_OPENMP']:
if 'Kokkos_ENABLE_OPENMP' in self.cmake_cache and self.cmake_cache['Kokkos_ENABLE_OPENMP']:
self.assertIn('openmp',settings['KOKKOS']['api'])
if self.cmake_cache['Kokkos_ENABLE_SERIAL']:
if 'Kokkos_ENABLE_SERIAL' in self.cmake_cache and self.cmake_cache['Kokkos_ENABLE_SERIAL']:
self.assertIn('serial',settings['KOKKOS']['api'])
self.assertIn('double',settings['KOKKOS']['precision'])