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Merge remote-tracking branch 'origin/develop' into kokkos_unittests

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This commit is contained in:
Richard Berger
2022-02-07 13:04:59 -05:00
parent 9a81dc58a1 d91c1ff1f0
commit a7084c8fdb
136 changed files with 3769 additions and 1382 deletions
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98
unittest/force-styles/CMakeLists.txt
View File

@ -46,11 +46,7 @@ else()
endif()
target_include_directories(style_tests PRIVATE ${LAMMPS_SOURCE_DIR})
target_link_libraries(style_tests PUBLIC gmock Yaml::Yaml lammps)
if(BUILD_MPI)
target_link_libraries(style_tests PUBLIC MPI::MPI_CXX)
else()
target_link_libraries(style_tests PUBLIC mpi_stubs)
endif()
# propagate sanitizer options to test tools
if(ENABLE_SANITIZER AND (NOT (ENABLE_SANITIZER STREQUAL "none")))
if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.13)
@ -72,6 +68,28 @@ if(FFT_SINGLE)
target_compile_definitions(test_pair_style PRIVATE -DFFT_SINGLE)
endif()
# prepare environment for testers
if(WIN32)
set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER})
else()
set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH})
endif()
list(APPEND FORCE_TEST_ENVIRONMENT "PYTHONUNBUFFERED=1")
list(APPEND FORCE_TEST_ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG)
if(BUILD_IS_MULTI_CONFIG)
set(LAMMPS_LIB_PATH ${CMAKE_BINARY_DIR}/$<CONFIG>)
else()
set(LAMMPS_LIB_PATH ${CMAKE_BINARY_DIR})
endif()
if(APPLE)
list(APPEND FORCE_TEST_ENVIRONMENT "DYLD_LIBRARY_PATH=${LAMMPS_LIB_PATH}:$ENV{DYLD_LIBRARY_PATH}")
elseif(WIN32)
list(APPEND FORCE_TEST_ENVIRONMENT "LAMMPSDLLPATH=${LAMMPS_LIB_PATH}")
else()
list(APPEND FORCE_TEST_ENVIRONMENT "LD_LIBRARY_PATH=${LAMMPS_LIB_PATH}:$ENV{LD_LIBRARY_PATH}")
endif()
# tests for molecular systems and related pair styles
file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/mol-pair-*.yaml)
# cannot test MSM with single precision data
@ -81,8 +99,12 @@ endif()
foreach(TEST ${MOL_PAIR_TESTS})
string(REGEX REPLACE "^.*mol-pair-(.*)\.yaml" "MolPairStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -91,8 +113,12 @@ file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/atomic-p
foreach(TEST ${ATOMIC_PAIR_TESTS})
string(REGEX REPLACE "^.*atomic-pair-(.*)\.yaml" "AtomicPairStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -101,8 +127,12 @@ file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/manybo
foreach(TEST ${MANYBODY_PAIR_TESTS})
string(REGEX REPLACE "^.*manybody-pair-(.*)\.yaml" "ManybodyPairStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -114,8 +144,12 @@ file(GLOB BOND_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/bond-*.yaml)
foreach(TEST ${BOND_TESTS})
string(REGEX REPLACE "^.*bond-(.*)\.yaml" "BondStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_bond_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_bond_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -127,8 +161,12 @@ file(GLOB ANGLE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/angle-*.yaml)
foreach(TEST ${ANGLE_TESTS})
string(REGEX REPLACE "^.*angle-(.*)\.yaml" "AngleStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_angle_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_angle_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -141,8 +179,12 @@ endif()
foreach(TEST ${KSPACE_TESTS})
string(REGEX REPLACE "^.*kspace-(.*)\.yaml" "KSpaceStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "${FORCE_TEST_ENVIRONMENT}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -158,8 +200,16 @@ file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/fix-tim
foreach(TEST ${FIX_TIMESTEP_TESTS})
string(REGEX REPLACE "^.*fix-timestep-(.*)\.yaml" "FixTimestep:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_fix_timestep ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_fix_timestep ${TEST})
if(WIN32)
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}\\\;${LAMMPS_PYTHON_DIR}")
else()
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}")
endif()
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -171,7 +221,11 @@ file(GLOB DIHEDRAL_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/dihedral-*.
foreach(TEST ${DIHEDRAL_TESTS})
string(REGEX REPLACE "^.*dihedral-(.*)\.yaml" "DihedralStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_dihedral_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_dihedral_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()
@ -184,7 +238,11 @@ file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/improper-*.
foreach(TEST ${IMPROPER_TESTS})
string(REGEX REPLACE "^.*improper-(.*)\.yaml" "ImproperStyle:\\1" TNAME ${TEST})
extract_tags(TEST_TAGS ${TEST})
add_test(NAME ${TNAME} COMMAND test_improper_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
list(FIND TEST_TAGS "no${CMAKE_SYSTEM_NAME}" _SKIPME)
if(_SKIPME GREATER_EQUAL 0)
continue()
endif()
add_test(NAME ${TNAME} COMMAND test_improper_style ${TEST})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
endforeach()

2
unittest/force-styles/test_angle_style.cpp
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@ -285,7 +285,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
stress = lmp->force->angle->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]);
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
block.clear();

2
unittest/force-styles/test_bond_style.cpp
View File

@ -285,7 +285,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
stress = lmp->force->bond->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]);
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
block.clear();

2
unittest/force-styles/test_config_reader.cpp
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@ -374,7 +374,7 @@ void TestConfigReader::tags(const yaml_event_t &event)
{
std::stringstream data((char *)event.data.scalar.value);
config.tags.clear();
for (std::string tag; std::getline(data, tag, ','); ) {
for (std::string tag; std::getline(data, tag, ',');) {
config.tags.push_back(trim(tag));
}
}

2
unittest/force-styles/test_dihedral_style.cpp
View File

@ -288,7 +288,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
stress = lmp->force->dihedral->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]);
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
block.clear();

4
unittest/force-styles/test_fix_timestep.cpp
View File

@ -204,8 +204,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
if (fix->thermo_virial) {
auto stress = fix->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]);
"{:23.16e} {:23.16e} {:23.16e}",
stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
}

2
unittest/force-styles/test_improper_style.cpp
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@ -279,7 +279,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
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]);
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
block.clear();

1
unittest/force-styles/tests/mol-pair-harmonic_cut.yaml
View File

@ -1,6 +1,5 @@
---
lammps_version: 7 Jan 2022
tags: generated
date_generated: Sat Jan 15 17:42:24 2022
epsilon: 5e-14
skip_tests: