diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 3c2acbaa7e..5492a1e536 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -185,6 +185,10 @@ The ``ctest`` command has many options, the most important ones are: - run subset of tests matching the regular expression * - -E - exclude subset of tests matching the regular expression + * - -L + - run subset of tests with a label matching the regular expression + * - -LE + - exclude subset of tests with a label matching the regular expression * - -N - dry-run: display list of tests without running them * - -T memcheck @@ -299,6 +303,12 @@ will destroy the original file, if the generation run does not complete, so using *-g* is recommended unless the YAML file is fully tested and working. +Some of the force style tests are rather slow to run and some are very +sensitive to small differences like CPU architecture, compiler +toolchain, compiler optimization. Those tests are flagged with a "slow" +and/or "unstable" label, and thus those tests can be selectively +excluded with the ``-LE`` flag or selected with the ``-L`` flag. + .. admonition:: Recommendations and notes for YAML files :class: note diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index 39730e6aeb..464cd9426a 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -12,6 +12,13 @@ if(NOT YAML_FOUND) add_library(Yaml::Yaml ALIAS yaml) endif() +function(extract_tags out yaml_file) + file(STRINGS ${yaml_file} TAGS_LINE REGEX "^tags:") + string(REPLACE "tags:" "" TAGS_LINE "${TAGS_LINE}") + string(REGEX MATCHALL "[^, \t\r\n]+" TAGS "${TAGS_LINE}") + set(${out} "${TAGS}" PARENT_SCOPE) +endfunction() + if(CMAKE_VERSION VERSION_LESS 3.12) # adjust so we find Python 3 versions before Python 2 on old systems with old CMake set(Python_ADDITIONAL_VERSIONS 3.8 3.7 3.6 3.5) @@ -73,24 +80,30 @@ if(FFT_SINGLE) 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}:$ENV{PYTHONPATH}") + set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}") endforeach() # tests for metal-like atomic systems and related pair styles file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/atomic-pair-*.yaml) 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}:$ENV{PYTHONPATH}") + set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}") endforeach() # tests for Si-like manybody systems and related pair styles file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/manybody-pair-*.yaml) 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}:$ENV{PYTHONPATH}") + set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}") endforeach() # bond style tester @@ -100,8 +113,10 @@ target_link_libraries(test_bond_style PRIVATE lammps style_tests) 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}:$ENV{PYTHONPATH}") + set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}") endforeach() # angle style tester @@ -111,8 +126,10 @@ target_link_libraries(test_angle_style PRIVATE lammps style_tests) 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}:$ENV{PYTHONPATH}") + set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}") endforeach() # kspace style tester, currently uses the pair style tool @@ -123,8 +140,10 @@ if(FFT_SINGLE) 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}:$ENV{PYTHONPATH}") + set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}") endforeach() # tester for timestepping fixes @@ -138,8 +157,10 @@ target_link_libraries(test_fix_timestep PRIVATE lammps style_tests) file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/fix-timestep-*.yaml) 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 ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}") + set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}") endforeach() # dihedral style tester @@ -149,8 +170,10 @@ target_link_libraries(test_dihedral_style PRIVATE lammps style_tests) file(GLOB DIHEDRAL_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/dihedral-*.yaml) 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 ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}") + set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}") endforeach() # improper style tester @@ -160,6 +183,8 @@ target_link_libraries(test_improper_style PRIVATE lammps style_tests) file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/improper-*.yaml) 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 ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}") + set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}") endforeach() diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h index bf4f867f3b..ef4d911b60 100644 --- a/unittest/force-styles/test_config.h +++ b/unittest/force-styles/test_config.h @@ -16,6 +16,7 @@ #include #include +#include #include #include @@ -37,6 +38,7 @@ public: std::vector> prerequisites; std::vector pre_commands; std::vector post_commands; + std::vector tags; std::string input_file; std::string pair_style; std::string bond_style; @@ -96,6 +98,19 @@ public: } virtual ~TestConfig(){}; + std::string tags_line() const + { + if(tags.size() > 0) { + std::stringstream line; + line << tags[0]; + for(size_t i = 1; i < tags.size(); i++) { + line << ", " << tags[i]; + } + return line.str(); + } + return "generated"; + } + private: TestConfig(const TestConfig &){}; }; diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp index 65e9e4b0f6..e6cf73f10e 100644 --- a/unittest/force-styles/test_config_reader.cpp +++ b/unittest/force-styles/test_config_reader.cpp @@ -27,10 +27,12 @@ #include using LAMMPS_NS::utils::split_words; +using LAMMPS_NS::utils::trim; TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(config) { consumers["lammps_version"] = &TestConfigReader::lammps_version; + consumers["tags"] = &TestConfigReader::tags; consumers["date_generated"] = &TestConfigReader::date_generated; consumers["epsilon"] = &TestConfigReader::epsilon; consumers["skip_tests"] = &TestConfigReader::skip_tests; @@ -367,3 +369,12 @@ void TestConfigReader::global_vector(const yaml_event_t &event) config.global_vector.push_back(value); } } + +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, ','); ) { + config.tags.push_back(trim(tag)); + } +} diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h index bf69f149fe..1f0de8df0a 100644 --- a/unittest/force-styles/test_config_reader.h +++ b/unittest/force-styles/test_config_reader.h @@ -58,6 +58,7 @@ public: void run_energy(const yaml_event_t &event); void global_scalar(const yaml_event_t &event); void global_vector(const yaml_event_t &event); + void tags(const yaml_event_t &event); }; #endif diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp index 1ad0b79455..2680804fdf 100644 --- a/unittest/force-styles/test_main.cpp +++ b/unittest/force-styles/test_main.cpp @@ -46,6 +46,9 @@ 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)); diff --git a/unittest/force-styles/tests/angle-charmm.yaml b/unittest/force-styles/tests/angle-charmm.yaml index 83c9609995..973e89169b 100644 --- a/unittest/force-styles/tests/angle-charmm.yaml +++ b/unittest/force-styles/tests/angle-charmm.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:23 2021 -epsilon: 5e-13 +epsilon: 1e-12 prerequisites: ! | atom full angle charmm diff --git a/unittest/force-styles/tests/angle-class2.yaml b/unittest/force-styles/tests/angle-class2.yaml index ffd48d7727..c8896efba1 100644 --- a/unittest/force-styles/tests/angle-class2.yaml +++ b/unittest/force-styles/tests/angle-class2.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:23 2021 -epsilon: 2.5e-13 +epsilon: 1e-12 prerequisites: ! | atom full angle class2 diff --git a/unittest/force-styles/tests/angle-class2_p6.yaml b/unittest/force-styles/tests/angle-class2_p6.yaml index 72ee6626c8..68676960f7 100644 --- a/unittest/force-styles/tests/angle-class2_p6.yaml +++ b/unittest/force-styles/tests/angle-class2_p6.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:23 2021 -epsilon: 2.5e-13 +epsilon: 5e-13 prerequisites: ! | atom full angle class2/p6 diff --git a/unittest/force-styles/tests/angle-cosine_delta.yaml b/unittest/force-styles/tests/angle-cosine_delta.yaml index e59eda767f..1141e4ceff 100644 --- a/unittest/force-styles/tests/angle-cosine_delta.yaml +++ b/unittest/force-styles/tests/angle-cosine_delta.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:23 2021 -epsilon: 2.5e-13 +epsilon: 5e-13 prerequisites: ! | atom full angle cosine/delta diff --git a/unittest/force-styles/tests/angle-cosine_shift.yaml b/unittest/force-styles/tests/angle-cosine_shift.yaml index 0518db6d83..507f75e70e 100644 --- a/unittest/force-styles/tests/angle-cosine_shift.yaml +++ b/unittest/force-styles/tests/angle-cosine_shift.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:23 2021 -epsilon: 2.5e-13 +epsilon: 1e-12 prerequisites: ! | atom full angle cosine/shift diff --git a/unittest/force-styles/tests/angle-harmonic.yaml b/unittest/force-styles/tests/angle-harmonic.yaml index 7490bf6764..6e884a40e0 100644 --- a/unittest/force-styles/tests/angle-harmonic.yaml +++ b/unittest/force-styles/tests/angle-harmonic.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:24 2021 -epsilon: 5e-13 +epsilon: 7.5e-13 prerequisites: ! | atom full angle harmonic diff --git a/unittest/force-styles/tests/angle-quartic.yaml b/unittest/force-styles/tests/angle-quartic.yaml index 3fd927ac4a..b28882840d 100644 --- a/unittest/force-styles/tests/angle-quartic.yaml +++ b/unittest/force-styles/tests/angle-quartic.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:25 2021 -epsilon: 4e-13 +epsilon: 7.5e-13 prerequisites: ! | atom full angle quartic diff --git a/unittest/force-styles/tests/atomic-pair-adp.yaml b/unittest/force-styles/tests/atomic-pair-adp.yaml index 8d8a707bff..852fa103b6 100644 --- a/unittest/force-styles/tests/atomic-pair-adp.yaml +++ b/unittest/force-styles/tests/atomic-pair-adp.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:08:58 2021 epsilon: 5e-13 prerequisites: ! | diff --git a/unittest/force-styles/tests/atomic-pair-atm.yaml b/unittest/force-styles/tests/atomic-pair-atm.yaml index 0fc90345a3..76189db0aa 100644 --- a/unittest/force-styles/tests/atomic-pair-atm.yaml +++ b/unittest/force-styles/tests/atomic-pair-atm.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:08:58 2021 epsilon: 5e-12 prerequisites: ! | diff --git a/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml b/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml index 31a44ce897..d79bfd9955 100644 --- a/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml +++ b/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml @@ -2,6 +2,7 @@ lammps_version: 8 Apr 2021 date_generated: Tue Apr 20 14:47:51 2021 epsilon: 7.5e-13 +tags: unstable skip_tests: intel single gpu prerequisites: ! | pair buck/coul/cut diff --git a/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_shielded.yaml b/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_shielded.yaml index ca05006535..9b8773c67e 100644 --- a/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_shielded.yaml +++ b/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_shielded.yaml @@ -2,6 +2,7 @@ lammps_version: 8 Apr 2021 date_generated: Tue Apr 20 14:48:00 2021 epsilon: 7.5e-13 +tags: unstable skip_tests: intel single gpu prerequisites: ! | pair buck/coul/cut diff --git a/unittest/force-styles/tests/atomic-pair-eam_fs.yaml b/unittest/force-styles/tests/atomic-pair-eam_fs.yaml index 58c533d7ec..88b2512214 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_fs.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_fs.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:01 2021 epsilon: 5e-12 skip_tests: single diff --git a/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml index f7739ee824..290a567708 100644 --- a/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:01 2021 epsilon: 7.5e-12 skip_tests: single diff --git a/unittest/force-styles/tests/atomic-pair-edip.yaml b/unittest/force-styles/tests/atomic-pair-edip.yaml index 91b7fd8db4..9d01cbaf18 100644 --- a/unittest/force-styles/tests/atomic-pair-edip.yaml +++ b/unittest/force-styles/tests/atomic-pair-edip.yaml @@ -1,7 +1,8 @@ --- lammps_version: 10 Feb 2021 +tags: slow, unstable date_generated: Fri Feb 26 23:09:02 2021 -epsilon: 7.5e-13 +epsilon: 7e-9 prerequisites: ! | pair edip pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml index 737b054dd0..86b03d3a34 100644 --- a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml @@ -1,7 +1,8 @@ --- lammps_version: 8 Apr 2021 date_generated: Mon Apr 19 08:49:08 2021 -epsilon: 1e-11 +epsilon: 2e-10 +tags: unstable skip_tests: single prerequisites: ! | pair eam/fs diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml index d45dc9190e..8b9cd93505 100644 --- a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml +++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml @@ -1,5 +1,6 @@ --- lammps_version: 8 Apr 2021 +tags: slow date_generated: Mon Apr 19 08:49:08 2021 epsilon: 5e-12 skip_tests: single diff --git a/unittest/force-styles/tests/atomic-pair-meam.yaml b/unittest/force-styles/tests/atomic-pair-meam.yaml index 08193987f8..70bb16a330 100644 --- a/unittest/force-styles/tests/atomic-pair-meam.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:03 2021 epsilon: 2.5e-12 prerequisites: ! | diff --git a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml index 9ee9ee13fb..0de2fba11c 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:03 2021 epsilon: 5e-14 prerequisites: ! | diff --git a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml index b9f330e6de..13f1761f8f 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml @@ -1,7 +1,8 @@ --- lammps_version: 10 Feb 2021 +tags: slow, unstable date_generated: Fri Feb 26 23:09:03 2021 -epsilon: 1e-14 +epsilon: 5e-13 prerequisites: ! | pair meam/sw/spline pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml b/unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml index 2444e76746..0026e9d715 100644 --- a/unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml +++ b/unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml @@ -1,7 +1,8 @@ --- lammps_version: 31 Aug 2021 +tags: slow, unstable date_generated: Tue Sep 21 15:02:20 2021 -epsilon: 5e-9 +epsilon: 7.5e-9 skip_tests: omp prerequisites: ! | pair reaxff diff --git a/unittest/force-styles/tests/atomic-pair-reaxff-acks2_efield.yaml b/unittest/force-styles/tests/atomic-pair-reaxff-acks2_efield.yaml index 295b343dea..e6f9599494 100644 --- a/unittest/force-styles/tests/atomic-pair-reaxff-acks2_efield.yaml +++ b/unittest/force-styles/tests/atomic-pair-reaxff-acks2_efield.yaml @@ -1,5 +1,6 @@ --- lammps_version: 29 Sep 2021 +tags: slow, unstable date_generated: Wed Oct 13 18:05:37 2021 epsilon: 5e-09 skip_tests: omp diff --git a/unittest/force-styles/tests/atomic-pair-reaxff.yaml b/unittest/force-styles/tests/atomic-pair-reaxff.yaml index ccb88d6ca4..1d540363bb 100644 --- a/unittest/force-styles/tests/atomic-pair-reaxff.yaml +++ b/unittest/force-styles/tests/atomic-pair-reaxff.yaml @@ -1,5 +1,6 @@ --- lammps_version: 30 Jul 2021 +tags: slow, unstable date_generated: Mon Aug 23 20:32:03 2021 epsilon: 2e-10 skip_tests: diff --git a/unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml b/unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml index b4afe5942a..363f7cf74d 100644 --- a/unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml +++ b/unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml @@ -1,5 +1,6 @@ --- lammps_version: 30 Jul 2021 +tags: slow, unstable date_generated: Mon Aug 23 20:32:03 2021 epsilon: 4e-12 skip_tests: diff --git a/unittest/force-styles/tests/atomic-pair-reaxff_noqeq.yaml b/unittest/force-styles/tests/atomic-pair-reaxff_noqeq.yaml index 4fb058a2af..f02caf13cc 100644 --- a/unittest/force-styles/tests/atomic-pair-reaxff_noqeq.yaml +++ b/unittest/force-styles/tests/atomic-pair-reaxff_noqeq.yaml @@ -1,7 +1,9 @@ --- lammps_version: 30 Jul 2021 +tags: slow, unstable date_generated: Mon Aug 23 20:32:04 2021 -epsilon: 5e-13 +epsilon: 2e-11 +tags: unstable skip_tests: prerequisites: ! | pair reaxff diff --git a/unittest/force-styles/tests/atomic-pair-reaxff_tabulate.yaml b/unittest/force-styles/tests/atomic-pair-reaxff_tabulate.yaml index dd8f5d8103..5acd407191 100644 --- a/unittest/force-styles/tests/atomic-pair-reaxff_tabulate.yaml +++ b/unittest/force-styles/tests/atomic-pair-reaxff_tabulate.yaml @@ -1,5 +1,6 @@ --- lammps_version: 30 Jul 2021 +tags: slow, unstable date_generated: Mon Aug 23 20:32:05 2021 epsilon: 1e-12 skip_tests: diff --git a/unittest/force-styles/tests/bond-gaussian.yaml b/unittest/force-styles/tests/bond-gaussian.yaml index b5553fb053..944ff630c6 100644 --- a/unittest/force-styles/tests/bond-gaussian.yaml +++ b/unittest/force-styles/tests/bond-gaussian.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:21 2021 -epsilon: 2.5e-13 +epsilon: 1e-12 prerequisites: ! | atom full bond gaussian diff --git a/unittest/force-styles/tests/dihedral-quadratic.yaml b/unittest/force-styles/tests/dihedral-quadratic.yaml index b1c59e131f..e335e7d822 100644 --- a/unittest/force-styles/tests/dihedral-quadratic.yaml +++ b/unittest/force-styles/tests/dihedral-quadratic.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: unstable date_generated: Fri Feb 26 23:09:35 2021 epsilon: 1e-12 prerequisites: ! | diff --git a/unittest/force-styles/tests/dihedral-table_cut_linear.yaml b/unittest/force-styles/tests/dihedral-table_cut_linear.yaml index fdfa9bfcb5..00894aecdb 100644 --- a/unittest/force-styles/tests/dihedral-table_cut_linear.yaml +++ b/unittest/force-styles/tests/dihedral-table_cut_linear.yaml @@ -1,7 +1,8 @@ --- lammps_version: 10 Mar 2021 +tags: unstable date_generated: Tue Mar 23 08:05:02 202 -epsilon: 5e-14 +epsilon: 1e-13 prerequisites: ! | atom full dihedral table/cut diff --git a/unittest/force-styles/tests/dihedral-table_linear.yaml b/unittest/force-styles/tests/dihedral-table_linear.yaml index 608208e275..d114e86b81 100644 --- a/unittest/force-styles/tests/dihedral-table_linear.yaml +++ b/unittest/force-styles/tests/dihedral-table_linear.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Mar 2021 +tags: unstable date_generated: Mon Mar 22 21:19:05 202 epsilon: 7.5e-14 prerequisites: ! | diff --git a/unittest/force-styles/tests/fix-timestep-drag.yaml b/unittest/force-styles/tests/fix-timestep-drag.yaml index fbcee25721..b7e61ab3ad 100644 --- a/unittest/force-styles/tests/fix-timestep-drag.yaml +++ b/unittest/force-styles/tests/fix-timestep-drag.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:53 2021 -epsilon: 5e-14 +epsilon: 2e-13 prerequisites: ! | atom full fix drag diff --git a/unittest/force-styles/tests/fix-timestep-momentum.yaml b/unittest/force-styles/tests/fix-timestep-momentum.yaml index 4ae3b928bf..de60504db5 100644 --- a/unittest/force-styles/tests/fix-timestep-momentum.yaml +++ b/unittest/force-styles/tests/fix-timestep-momentum.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:54 2021 -epsilon: 5e-14 +epsilon: 2e-13 prerequisites: ! | atom full fix momentum diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml index a30917cbc6..204f09bdbf 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jul 2021 date_generated: Sun Aug 22 14:15:09 2021 -epsilon: 5e-13 +epsilon: 1e-12 skip_tests: prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-nvt.yaml b/unittest/force-styles/tests/fix-timestep-nvt.yaml index 298b506ab2..500bb47c76 100644 --- a/unittest/force-styles/tests/fix-timestep-nvt.yaml +++ b/unittest/force-styles/tests/fix-timestep-nvt.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:55 2021 -epsilon: 2e-13 +epsilon: 5e-13 prerequisites: ! | atom full fix nvt diff --git a/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml b/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml index 92ac0b5cab..9c432c8db8 100644 --- a/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml +++ b/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml @@ -1,7 +1,8 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:55 2021 -epsilon: 3e-10 +epsilon: 9e-10 +tags: unstable prerequisites: ! | atom full fix rattle diff --git a/unittest/force-styles/tests/fix-timestep-rigid_single.yaml b/unittest/force-styles/tests/fix-timestep-rigid_single.yaml index 61957af75d..4622e159d2 100644 --- a/unittest/force-styles/tests/fix-timestep-rigid_single.yaml +++ b/unittest/force-styles/tests/fix-timestep-rigid_single.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:57 2021 -epsilon: 5e-13 +epsilon: 7.5e-13 prerequisites: ! | atom full fix rigid diff --git a/unittest/force-styles/tests/fix-timestep-shake_angle.yaml b/unittest/force-styles/tests/fix-timestep-shake_angle.yaml index 3317f7a187..0b6c1f7093 100644 --- a/unittest/force-styles/tests/fix-timestep-shake_angle.yaml +++ b/unittest/force-styles/tests/fix-timestep-shake_angle.yaml @@ -1,7 +1,8 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:58 2021 -epsilon: 3e-10 +tags: unstable +epsilon: 9e-10 prerequisites: ! | atom full fix shake diff --git a/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml b/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml index 8b2d946782..631f7c2cae 100644 --- a/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml +++ b/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:59 2021 -epsilon: 2e-14 +epsilon: 5e-14 prerequisites: ! | atom full fix temp/berendsen diff --git a/unittest/force-styles/tests/fix-timestep-temp_csld.yaml b/unittest/force-styles/tests/fix-timestep-temp_csld.yaml index a25a54e733..8266fe11c1 100644 --- a/unittest/force-styles/tests/fix-timestep-temp_csld.yaml +++ b/unittest/force-styles/tests/fix-timestep-temp_csld.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:59 2021 -epsilon: 2e-14 +epsilon: 5e-14 prerequisites: ! | atom full fix temp/csld diff --git a/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml b/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml index c66a1f2f59..91de6e649c 100644 --- a/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml +++ b/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:59 2021 -epsilon: 3e-14 +epsilon: 5e-14 prerequisites: ! | atom full fix temp/csvr diff --git a/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml b/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml index 9cb1a096e5..a97c507c86 100644 --- a/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml +++ b/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:59 2021 -epsilon: 2e-13 +epsilon: 5e-13 prerequisites: ! | atom full fix temp/rescale diff --git a/unittest/force-styles/tests/improper-harmonic.yaml b/unittest/force-styles/tests/improper-harmonic.yaml index fb147a2e71..10f58c12b6 100644 --- a/unittest/force-styles/tests/improper-harmonic.yaml +++ b/unittest/force-styles/tests/improper-harmonic.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Wed Feb 24 19:35:15 202 -epsilon: 2e-11 +epsilon: 5e-11 prerequisites: ! | atom full improper harmonic diff --git a/unittest/force-styles/tests/kspace-ewald_tilted.yaml b/unittest/force-styles/tests/kspace-ewald_tilted.yaml index 18d6278187..c75eafdf12 100644 --- a/unittest/force-styles/tests/kspace-ewald_tilted.yaml +++ b/unittest/force-styles/tests/kspace-ewald_tilted.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jul 2021 date_generated: Tue Aug 24 16:00:03 2021 -epsilon: 8.5e-14 +epsilon: 1e-13 skip_tests: prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-msm.yaml b/unittest/force-styles/tests/kspace-msm.yaml index 13e2e0a2c2..d87e69ea69 100644 --- a/unittest/force-styles/tests/kspace-msm.yaml +++ b/unittest/force-styles/tests/kspace-msm.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:26 2021 epsilon: 5e-11 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-msm_cg.yaml b/unittest/force-styles/tests/kspace-msm_cg.yaml index 90b5999796..49d5a420d1 100644 --- a/unittest/force-styles/tests/kspace-msm_cg.yaml +++ b/unittest/force-styles/tests/kspace-msm_cg.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:26 2021 epsilon: 5e-11 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-msm_nopbc.yaml b/unittest/force-styles/tests/kspace-msm_nopbc.yaml index 9c071e90eb..ea02582ebf 100644 --- a/unittest/force-styles/tests/kspace-msm_nopbc.yaml +++ b/unittest/force-styles/tests/kspace-msm_nopbc.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:27 2021 epsilon: 5e-11 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-pppm_cg.yaml b/unittest/force-styles/tests/kspace-pppm_cg.yaml index e6bb6c78f3..0e8ba9a541 100644 --- a/unittest/force-styles/tests/kspace-pppm_cg.yaml +++ b/unittest/force-styles/tests/kspace-pppm_cg.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:29 2021 epsilon: 7.5e-14 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml b/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml index a8d9efc1fa..1883ed6cfe 100644 --- a/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml +++ b/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:29 2021 epsilon: 7.5e-14 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml b/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml index 270ee0418c..9111789f95 100644 --- a/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml +++ b/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:29 2021 epsilon: 7.5e-14 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-pppm_dipole.yaml b/unittest/force-styles/tests/kspace-pppm_dipole.yaml index 76c6516f51..e220730205 100644 --- a/unittest/force-styles/tests/kspace-pppm_dipole.yaml +++ b/unittest/force-styles/tests/kspace-pppm_dipole.yaml @@ -1,5 +1,6 @@ --- lammps_version: 30 Jul 2021 +tags: slow date_generated: Sat Aug 21 20:49:01 2021 epsilon: 5e-12 skip_tests: extract gpu single diff --git a/unittest/force-styles/tests/kspace-pppm_disp.yaml b/unittest/force-styles/tests/kspace-pppm_disp.yaml index e7693c8980..2b09606811 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:30 2021 epsilon: 2.5e-13 skip_tests: intel diff --git a/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml b/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml index 11285b1a23..2aa71d6008 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:31 2021 epsilon: 2.5e-13 skip_tests: intel diff --git a/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml b/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml index 81380966d8..61e6cc2a8b 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:31 2021 -epsilon: 2.5e-13 +epsilon: 5e-13 skip_tests: intel prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml b/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml index 047a623995..8fae3e1de0 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:32 2021 epsilon: 2.5e-13 skip_tests: intel diff --git a/unittest/force-styles/tests/kspace-pppm_slab.yaml b/unittest/force-styles/tests/kspace-pppm_slab.yaml index aa1566aab5..2d9f1e939c 100644 --- a/unittest/force-styles/tests/kspace-pppm_slab.yaml +++ b/unittest/force-styles/tests/kspace-pppm_slab.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:32 2021 epsilon: 7.5e-14 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-pppm_stagger.yaml b/unittest/force-styles/tests/kspace-pppm_stagger.yaml index ea24b6cfd3..58f684eef7 100644 --- a/unittest/force-styles/tests/kspace-pppm_stagger.yaml +++ b/unittest/force-styles/tests/kspace-pppm_stagger.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:33 2021 epsilon: 7.5e-14 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml b/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml index cb8ba3813e..ebb93f1e9a 100644 --- a/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml +++ b/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:33 2021 epsilon: 7.5e-14 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-pppm_tiled.yaml b/unittest/force-styles/tests/kspace-pppm_tiled.yaml index d1b95c8ca9..b68b19aa4e 100644 --- a/unittest/force-styles/tests/kspace-pppm_tiled.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tiled.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:33 2021 epsilon: 7.5e-14 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml index f5785b54d7..e40c14a713 100644 --- a/unittest/force-styles/tests/kspace-pppm_tip4p.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:33 2021 epsilon: 2e-13 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml index 219addb5f0..56ce1ff511 100644 --- a/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:34 2021 epsilon: 4e-13 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml index 846e1a8605..4a75db579a 100644 --- a/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:34 2021 epsilon: 2e-13 prerequisites: ! | diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml index 35a8ef56f5..51c5a45941 100644 --- a/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:34 2021 epsilon: 5e-13 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-airebo.yaml b/unittest/force-styles/tests/manybody-pair-airebo.yaml index 58c81fb093..8b0eda5567 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:10 2021 epsilon: 5e-06 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml index aa9aea8ca9..62a56f5ab1 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:11 2021 epsilon: 1e-07 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml index ae1e670cea..67b14b05c9 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:11 2021 epsilon: 1e-07 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml index eecfd2a08e..73c6054ec0 100644 --- a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml +++ b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:11 2021 epsilon: 1e-07 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml index 8260b16d21..f809a2db66 100644 --- a/unittest/force-styles/tests/manybody-pair-bop.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop.yaml @@ -1,7 +1,8 @@ --- lammps_version: 8 Apr 2021 +tags: slow, unstable date_generated: Wed May 5 11:50:15 2021 -epsilon: 5e-13 +epsilon: 5e-12 prerequisites: ! | pair bop pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml index e5699cf8b8..77388eb6d6 100644 --- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml @@ -1,7 +1,8 @@ --- lammps_version: 8 Apr 2021 +tags: slow, unstable date_generated: Wed May 5 11:50:24 2021 -epsilon: 9e-13 +epsilon: 2e-11 prerequisites: ! | pair bop pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-comb.yaml b/unittest/force-styles/tests/manybody-pair-comb.yaml index d41aa476db..b64cc2a6e9 100644 --- a/unittest/force-styles/tests/manybody-pair-comb.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow, unstable date_generated: Fri Feb 26 23:09:14 2021 epsilon: 1e-12 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-comb3.yaml b/unittest/force-styles/tests/manybody-pair-comb3.yaml index 2238108055..6c8290cb10 100644 --- a/unittest/force-styles/tests/manybody-pair-comb3.yaml +++ b/unittest/force-styles/tests/manybody-pair-comb3.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow, unstable date_generated: Fri Feb 26 23:09:14 2021 epsilon: 1e-13 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-drip.yaml b/unittest/force-styles/tests/manybody-pair-drip.yaml index f36436183a..15e71eaad3 100644 --- a/unittest/force-styles/tests/manybody-pair-drip.yaml +++ b/unittest/force-styles/tests/manybody-pair-drip.yaml @@ -1,7 +1,8 @@ --- lammps_version: 30 Jul 2021 +tags: slow, unstable date_generated: Tue Aug 24 15:36:39 2021 -epsilon: 7.5e-11 +epsilon: 7.5e-09 skip_tests: single prerequisites: ! | pair drip diff --git a/unittest/force-styles/tests/manybody-pair-drip_real.yaml b/unittest/force-styles/tests/manybody-pair-drip_real.yaml index 78a9d0e6a3..0a332c7c1f 100644 --- a/unittest/force-styles/tests/manybody-pair-drip_real.yaml +++ b/unittest/force-styles/tests/manybody-pair-drip_real.yaml @@ -1,7 +1,8 @@ --- lammps_version: 30 Jul 2021 +tags: slow, unstable date_generated: Tue Aug 24 15:36:41 2021 -epsilon: 2e-10 +epsilon: 8e-9 skip_tests: single prerequisites: ! | pair drip diff --git a/unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn.yaml b/unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn.yaml index ec91e147ad..ee946d0534 100644 --- a/unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn.yaml +++ b/unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn.yaml @@ -1,7 +1,8 @@ --- lammps_version: 30 Jul 2021 +tags: slow, unstable date_generated: Tue Aug 24 15:36:42 2021 -epsilon: 5e-13 +epsilon: 5e-12 skip_tests: single prerequisites: ! | pair ilp/graphene/hbn diff --git a/unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn_notaper.yaml b/unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn_notaper.yaml index 51d72dc40b..ba7ccf6856 100644 --- a/unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn_notaper.yaml +++ b/unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn_notaper.yaml @@ -1,7 +1,8 @@ --- lammps_version: 30 Jul 2021 +tags: slow, unstable date_generated: Tue Aug 24 15:36:45 2021 -epsilon: 9e-13 +epsilon: 1e-11 skip_tests: single prerequisites: ! | pair ilp/graphene/hbn diff --git a/unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_full.yaml b/unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_full.yaml index aa14a037d9..28430b75d4 100644 --- a/unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_full.yaml +++ b/unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_full.yaml @@ -1,7 +1,8 @@ --- lammps_version: 30 Jul 2021 +tags: slow, unstable date_generated: Tue Aug 24 15:36:47 2021 -epsilon: 5e-12 +epsilon: 5e-11 skip_tests: single prerequisites: ! | pair kolmogorov/crespi/full diff --git a/unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_full_notaper.yaml b/unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_full_notaper.yaml index dfa6249013..2e0fac74e1 100644 --- a/unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_full_notaper.yaml +++ b/unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_full_notaper.yaml @@ -1,5 +1,6 @@ --- lammps_version: 30 Jul 2021 +tags: slow, unstable date_generated: Tue Aug 24 15:36:49 2021 epsilon: 5e-12 skip_tests: single diff --git a/unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_z.yaml b/unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_z.yaml index e59d9851ea..e1f3d7136b 100644 --- a/unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_z.yaml +++ b/unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_z.yaml @@ -1,5 +1,6 @@ --- lammps_version: 30 Jul 2021 +tags: slow, unstable date_generated: Wed Aug 25 07:14:32 2021 epsilon: 5e-13 skip_tests: single diff --git a/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml b/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml index 5270c9571f..04f742536a 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Mar 2021 +tags: slow date_generated: Wed Mar 24 12:18:23 202 epsilon: 5e-13 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml index 99f36d8c65..08ebfed3b3 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:16 2021 epsilon: 5e-13 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml index 3650405db1..43d7660823 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:15 2021 epsilon: 5e-13 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml index 475fc1caac..b07b4fa5b5 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Mar 2021 +tags: slow date_generated: Wed Mar 24 12:24:38 202 epsilon: 5e-13 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-mliap_so3.yaml b/unittest/force-styles/tests/manybody-pair-mliap_so3.yaml index 86fc0ac545..a4efa2c6e0 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_so3.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_so3.yaml @@ -1,7 +1,8 @@ --- lammps_version: 27 May 2021 +tags: slow, unstable date_generated: Sun Jun 13 17:44:07 2021 -epsilon: 2.5e-11 +epsilon: 5e-11 skip_tests: prerequisites: ! | pair mliap diff --git a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml index 1eef3f085b..4701c79ad3 100644 --- a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml +++ b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml @@ -1,7 +1,8 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:17 2021 -epsilon: 1e-12 +tags: unstable +epsilon: 2e-12 prerequisites: ! | pair nb3b/harmonic pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml index cccc15256b..7e1e6acfd4 100644 --- a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml @@ -1,7 +1,8 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:17 2021 -epsilon: 1.5e-13 +tags: unstable +epsilon: 2.5e-12 prerequisites: ! | pair polymorphic pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml index 0b12fd084c..f5706c6dde 100644 --- a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml @@ -1,7 +1,8 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:17 2021 -epsilon: 1e-13 +tags: unstable +epsilon: 5e-13 prerequisites: ! | pair polymorphic pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-rann.yaml b/unittest/force-styles/tests/manybody-pair-rann.yaml index a5fb526c83..b93631ce5d 100644 --- a/unittest/force-styles/tests/manybody-pair-rann.yaml +++ b/unittest/force-styles/tests/manybody-pair-rann.yaml @@ -1,7 +1,8 @@ --- lammps_version: 27 May 2021 +tags: slow date_generated: Sun Jun 20 22:01:27 2021 -epsilon: 1e-13 +epsilon: 2e-13 prerequisites: ! | pair rann pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-rebo.yaml b/unittest/force-styles/tests/manybody-pair-rebo.yaml index 2e07aad8d6..bf9c43ec81 100644 --- a/unittest/force-styles/tests/manybody-pair-rebo.yaml +++ b/unittest/force-styles/tests/manybody-pair-rebo.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:18 2021 epsilon: 1e-07 skip_tests: intel diff --git a/unittest/force-styles/tests/manybody-pair-snap.yaml b/unittest/force-styles/tests/manybody-pair-snap.yaml index 57e0e9d599..378229072e 100644 --- a/unittest/force-styles/tests/manybody-pair-snap.yaml +++ b/unittest/force-styles/tests/manybody-pair-snap.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:18 2021 epsilon: 5e-13 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml index b97709863e..80b19b09f8 100644 --- a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml +++ b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:09:18 2021 epsilon: 5e-13 prerequisites: ! | diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml index 036acc25d1..06b27e874f 100644 --- a/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml +++ b/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml @@ -1,7 +1,8 @@ --- lammps_version: 10 Feb 2021 +tags: slow, unstable date_generated: Fri Feb 26 23:09:20 2021 -epsilon: 5e-11 +epsilon: 9e-10 prerequisites: ! | pair tersoff/table pre_commands: ! | diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml index 955d36491b..ddc944f84b 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:45 2021 -epsilon: 2.5e-12 +epsilon: 5e-12 prerequisites: ! | atom full pair lj/charmm/coul/long/soft diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml index 04670511d0..c374ba6631 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:46 2021 -epsilon: 5e-14 +epsilon: 6e-14 prerequisites: ! | atom full pair lj/charmm/coul/msm diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml index db9f33fa87..70f45edc6f 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:48 2021 -epsilon: 2.5e-12 +epsilon: 5e-12 prerequisites: ! | atom full pair lj/cut/coul/long/soft diff --git a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml index 25ac675244..50a03799be 100644 --- a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:08:51 2021 epsilon: 2.5e-09 prerequisites: ! | diff --git a/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml index c02f9a31dd..5d919a85e4 100644 --- a/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:08:53 2021 epsilon: 2.5e-09 skip_tests: gpu diff --git a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml index 7eab70a542..a1bd0e412b 100644 --- a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:08:54 2021 epsilon: 2.5e-09 prerequisites: ! | diff --git a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml index 8274c80cdc..1630d752df 100644 --- a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:08:54 2021 epsilon: 2.5e-09 prerequisites: ! | diff --git a/unittest/force-styles/tests/mol-pair-table.yaml b/unittest/force-styles/tests/mol-pair-table.yaml index 2d0ff80bd3..fb9e647677 100644 --- a/unittest/force-styles/tests/mol-pair-table.yaml +++ b/unittest/force-styles/tests/mol-pair-table.yaml @@ -1,5 +1,6 @@ --- lammps_version: 10 Feb 2021 +tags: slow date_generated: Fri Feb 26 23:08:56 2021 epsilon: 5e-14 prerequisites: ! |