diff --git a/tests/test_data/.pytest-split-durations b/tests/test_data/.pytest-split-durations index 807c6a492..ec9360192 100644 --- a/tests/test_data/.pytest-split-durations +++ b/tests/test_data/.pytest-split-durations @@ -1,108 +1,110 @@ { - "tests/auto/phonons/test_flows.py::test_iterative_complete_dft_vs_ml_benchmark_workflow_gap": 113.16639820820001, - "tests/auto/phonons/test_flows.py::test_iterative_complete_dft_vs_ml_benchmark_workflow_gap_add_phonon_false": 102.28148943099995, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_gap": 57.65500031732002, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_gap_benchmark_workflow_database": 58.32945290099997, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_m3gnet": 49.05709792307992, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_mace": 64.16001297592001, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning": 72.36652867804004, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning_mp_settings": 72.82399538599995, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_nequip": 87.27217127864, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_two_mpids": 120.94116582572008, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_with_hploop": 130.69586911284006, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization_hploop": 185.54223177216014, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization": 73.68217282236014, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_separated": 107.00861462220003, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_mpids": 572.1758405826399, - "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop": 386.69821545696, - "tests/auto/phonons/test_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_to_dataset_workflow": 79.00784649899995, - "tests/auto/phonons/test_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_with_dft_reference": 60.89272750939983, - "tests/auto/phonons/test_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_add_phonon_false": 0.0296594524000011, - "tests/auto/phonons/test_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_add_random_false": 0.02836092247966917, - "tests/auto/phonons/test_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_with_same_mpid": 0.03401091244026248, - "tests/auto/phonons/test_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_workflow_with_different_makers": 68.45591223084041, - "tests/auto/phonons/test_flows.py::test_phonon_dft_ml_data_generation_flow": 64.13489153668007, - "tests/auto/phonons/test_flows.py::test_supercell_test_runs": 0.10004295343988816, - "tests/auto/phonons/test_jobs.py::test_get_output": 0.008302002600066772, - "tests/auto/phonons/test_jobs.py::test_complete_benchmark": 15.131612480400026, - "tests/auto/phonons/test_jobs.py::test_get_iso_atom": 2.38760458431997, - "tests/auto/phonons/test_jobs.py::test_dft_task_doc": 11.162146910760038, - "tests/auto/phonons/test_jobs.py::test_dft_phonopy_gen_data_manual_supercell_matrix": 10.316950318040009, - "tests/auto/phonons/test_jobs.py::test_dft_random_gen_data_manual_supercell_matrix": 8.060383518359988, - "tests/auto/rss/test_flows.py::test_mock_workflow": 16.674322776480007, - "tests/auto/rss/test_flows.py::test_mock_workflow_multi_node": 16.810662404559984, - "tests/benchmark/phonons/test_flows.py::test_benchmark": 4.590137636120018, - "tests/benchmark/phonons/test_jobs.py::test_compute_bandstructure_benchmark_metrics_dummy": 0.30939276456003195, - "tests/benchmark/phonons/test_jobs.py::test_compute_bandstructure_benchmark_metrics": 6.321459096720003, - "tests/benchmark/phonons/test_jobs.py::test_write_benchmark_metrics": 0.11455622628001946, - "tests/benchmark/phonons/test_utils.py::test_rmse": 0.4307558033599821, - "tests/data/common/test_flows.py::test_vasp_static": 7.846849323400001, - "tests/data/common/test_flows.py::test_generate_training_data_for_testing": 62.405068852679975, - "tests/data/common/test_jobs.py::test_generate_randomized_structures_distort_type_0": 0.1049041745999989, - "tests/data/common/test_jobs.py::test_generate_randomized_structures_distort_type_1": 0.27185910723994766, - "tests/data/common/test_jobs.py::test_generate_randomized_structures_distort_type_2": 0.29709884783997953, - "tests/data/common/test_jobs.py::test_convert_to_extxyz": 0.0037784303199737226, - "tests/data/common/test_jobs.py::test_plot_force_distribution": 0.400731868080029, - "tests/data/common/test_jobs.py::test_sampling_cur_job": 0.5902582236799503, - "tests/data/common/test_jobs.py::test_sampling_bcur1s_job": 0.5612476596000102, - "tests/data/common/test_jobs.py::test_sampling_random_job": 0.3715756432799594, - "tests/data/common/test_jobs.py::test_sampling_uniform_job": 0.34806675316002156, - "tests/data/common/test_utils.py::test_mc_rattle": 0.09900633296006163, - "tests/data/common/test_utils.py::test_std_rattle": 0.0043732126800000515, - "tests/data/common/test_utils.py::test_random_vary_angle": 0.03549328152001863, - "tests/data/common/test_utils.py::test_scale_cell": 0.013281923280098909, - "tests/data/common/test_utils.py::test_energy_forces": 6.813237959000001, - "tests/data/common/test_utils.py::test_energy_plot": 0.7685267970400378, - "tests/data/common/test_utils.py::test_force_plot": 1.6081618865599627, - "tests/data/common/test_utils.py::test_filter_outliers": 1.3575744703600117, - "tests/data/phonons/test_flows.py::test_data_generation_distort_type_1": 25.731782003079964, - "tests/data/phonons/test_flows.py::test_data_generation_distort_type_2": 5.543482424039919, - "tests/data/phonons/test_flows.py::test_data_generation_volume_range": 9.944617312880004, - "tests/data/phonons/test_flows.py::test_iso_atom_maker": 0.3552398826799322, - "tests/data/phonons/test_flows.py::test_ml_phonon_maker": 14.60173885419989, - "tests/data/phonons/test_flows.py::test_data_generation_distort_type_0": 2.837688531199935, - "tests/data/phonons/test_jobs.py::test_supercell_check": 9.647742394279991, - "tests/data/phonons/test_utils.py::test_reduce_supercell_size": 1.2055334077999555, - "tests/data/rss/test_flows.py::test_build_multi_randomized_structure": 2.0740964617599547, - "tests/data/rss/test_jobs.py::test_vasp_static": 0.08320294091999358, - "tests/data/rss/test_jobs.py::test_gap_rss": 1.6400437776799865, - "tests/data/rss/test_jobs.py::test_gap_rss_multi_jobs": 17.81841564904005, - "tests/data/rss/test_jobs.py::test_jace_rss": 4.2850872569199625, - "tests/data/rss/test_jobs.py::test_nequip_rss": 7.8072488983200135, - "tests/data/rss/test_jobs.py::test_m3gnet_rss": 1.7343247471200496, - "tests/data/rss/test_jobs.py::test_mace_rss": 2.2020638201599945, - "tests/data/rss/test_jobs.py::test_extract_elements": 0.0009864562399434364, - "tests/data/rss/test_jobs.py::test_make_species": 0.0006460693199755952, - "tests/data/rss/test_jobs.py::test_make_minsep": 0.000638539960007165, - "tests/data/rss/test_jobs.py::test_update_buildcell_options": 0.0006798054799401142, - "tests/data/rss/test_jobs.py::test_output_from_scratch": 0.14137963575994034, - "tests/data/rss/test_jobs.py::test_fragment_buildcell": 41.351209832320045, - "tests/data/rss/test_jobs.py::test_output_from_cell_seed": 0.10656118607997997, - "tests/data/rss/test_utils.py::test_hookean": 0.13936075008000443, - "tests/fitting/common/test_flows.py::test_mlip_fit_maker": 12.514250751240038, - "tests/fitting/common/test_flows.py::test_mlip_fit_maker_with_kwargs": 12.43337323591994, - "tests/fitting/common/test_flows.py::test_mlip_fit_maker_with_pre_database_dir": 27.012752345880056, - "tests/fitting/common/test_flows.py::test_mlip_fit_maker_jace": 105.17232582327983, - "tests/fitting/common/test_flows.py::test_mlip_fit_maker_nequip": 53.838613410640036, - "tests/fitting/common/test_flows.py::test_mlip_fit_maker_m3gnet": 8.1418677616, - "tests/fitting/common/test_flows.py::test_mlip_fit_maker_mace": 22.32568026320019, - "tests/fitting/common/test_flows.py::test_mlip_fit_maker_glue_xml": 84.57466477527993, - "tests/fitting/common/test_flows.py::test_mlip_fit_maker_glue_xml_with_other_name": 86.33715353696, - "tests/fitting/common/test_flows.py::test_mlip_fit_maker_with_automated_separated_dataset": 78.28403168676007, - "tests/fitting/common/test_jobs.py::test_gap_fit_maker": 4.043036092480011, - "tests/fitting/common/test_jobs.py::test_jace_fit_maker": 100.408224703, - "tests/fitting/common/test_jobs.py::test_nequip_fit_maker": 35.540691930399944, - "tests/fitting/common/test_jobs.py::test_m3gnet_fit_maker": 4.749007056039991, - "tests/fitting/common/test_jobs.py::test_mace_fit_maker": 12.704842647959987, - "tests/fitting/common/test_jobs.py::test_mace_finetuning_maker": 49.530334602239954, - "tests/fitting/common/test_jobs.py::test_mace_finetuning_maker2": 10.914297661639958, - "tests/fitting/common/test_regularization.py::test_set_sigma": 0.030484249319983975, - "tests/fitting/common/test_regularization.py::test_auxiliary_functions": 0.03029964392000693, - "tests/fitting/common/test_utils.py::test_stratified_split": 0.019467313599966472, - "tests/fitting/common/test_utils.py::test_gap_hyperparameter_constructor": 0.001236128439936692, - "tests/fitting/common/test_utils.py::test_check_convergence": 0.000680393400025423, - "tests/fitting/common/test_utils.py::test_data_distillation": 0.01872568739998769, - "tests/fitting/common/test_utils.py::test_prepare_fit_environment": 0.0012584283600426717, - "tests/test_mock_vasp.py::test_phonon_wf_only_displacements3": 6.797553676507642, - "tests/test_mock_vasp.py::test_cleanup_auxiliary_files": 0.0011583057988289835 + "tests/auto/phonons/test_flows.py::test_iterative_complete_dft_vs_ml_benchmark_workflow_gap": 113.58658189476, + "tests/auto/phonons/test_flows.py::test_iterative_complete_dft_vs_ml_benchmark_workflow_gap_add_phonon_false": 102.79413173279995, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_gap": 58.31216287865603, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_gap_benchmark_workflow_database": 58.96243662479996, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_m3gnet": 49.874308488063924, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_m3gnet_finetuning": 64.82660640099994, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_mace": 65.17396849573599, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning": 73.044841955632, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning_mp_settings": 74.44718531599995, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_nequip": 87.131412281712, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_two_mpids": 123.84915061637602, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_with_hploop": 132.16396320127205, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization_hploop": 187.39521008752808, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization": 74.5782667172881, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_separated": 108.19181174676001, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_mpids": 574.3516899685119, + "tests/auto/phonons/test_flows.py::test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop": 388.846523392568, + "tests/auto/phonons/test_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_to_dataset_workflow": 80.36091714039995, + "tests/auto/phonons/test_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_with_dft_reference": 62.37180976931986, + "tests/auto/phonons/test_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_add_phonon_false": 0.0314600559200162, + "tests/auto/phonons/test_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_add_random_false": 0.029841244583717525, + "tests/auto/phonons/test_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_with_same_mpid": 0.035505367952211604, + "tests/auto/phonons/test_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_workflow_with_different_makers": 69.63509698927228, + "tests/auto/phonons/test_flows.py::test_phonon_dft_ml_data_generation_flow": 64.91177553334406, + "tests/auto/phonons/test_flows.py::test_supercell_test_runs": 0.10052551615189534, + "tests/auto/phonons/test_jobs.py::test_get_output": 0.008139671280064249, + "tests/auto/phonons/test_jobs.py::test_complete_benchmark": 14.97642147692001, + "tests/auto/phonons/test_jobs.py::test_get_iso_atom": 2.403007536855964, + "tests/auto/phonons/test_jobs.py::test_dft_task_doc": 11.316097157208032, + "tests/auto/phonons/test_jobs.py::test_dft_phonopy_gen_data_manual_supercell_matrix": 9.805451599032, + "tests/auto/phonons/test_jobs.py::test_dft_random_gen_data_manual_supercell_matrix": 8.26327802948796, + "tests/auto/rss/test_flows.py::test_mock_workflow": 16.825978433184055, + "tests/auto/rss/test_flows.py::test_mock_workflow_multi_node": 16.980520091647982, + "tests/auto/rss/test_flows.py::test_rssmaker_custom_config_file": 0.04492910200008282, + "tests/benchmark/phonons/test_flows.py::test_benchmark": 4.653176186696021, + "tests/benchmark/phonons/test_jobs.py::test_compute_bandstructure_benchmark_metrics_dummy": 0.31127017704803983, + "tests/benchmark/phonons/test_jobs.py::test_compute_bandstructure_benchmark_metrics": 6.374953885376008, + "tests/benchmark/phonons/test_jobs.py::test_write_benchmark_metrics": 0.11571776602401404, + "tests/benchmark/phonons/test_utils.py::test_rmse": 0.4311289920879826, + "tests/data/common/test_flows.py::test_vasp_static": 7.981971639119962, + "tests/data/common/test_flows.py::test_generate_training_data_for_testing": 62.65589997334399, + "tests/data/common/test_jobs.py::test_generate_randomized_structures_distort_type_0": 0.10627954067997872, + "tests/data/common/test_jobs.py::test_generate_randomized_structures_distort_type_1": 0.274808832191934, + "tests/data/common/test_jobs.py::test_generate_randomized_structures_distort_type_2": 0.2967238190720109, + "tests/data/common/test_jobs.py::test_convert_to_extxyz": 0.003845949255985034, + "tests/data/common/test_jobs.py::test_plot_force_distribution": 0.4087636624640136, + "tests/data/common/test_jobs.py::test_sampling_cur_job": 0.5932062999439586, + "tests/data/common/test_jobs.py::test_sampling_bcur1s_job": 0.5616507912800189, + "tests/data/common/test_jobs.py::test_sampling_random_job": 0.3751863442239755, + "tests/data/common/test_jobs.py::test_sampling_uniform_job": 0.3536813261280449, + "tests/data/common/test_utils.py::test_mc_rattle": 0.09991156356803912, + "tests/data/common/test_utils.py::test_std_rattle": 0.004427159144000143, + "tests/data/common/test_utils.py::test_random_vary_angle": 0.035695248616002574, + "tests/data/common/test_utils.py::test_scale_cell": 0.013453087424098157, + "tests/data/common/test_utils.py::test_energy_forces": 6.642971022199989, + "tests/data/common/test_utils.py::test_energy_plot": 0.8806514432320218, + "tests/data/common/test_utils.py::test_force_plot": 1.6207166670479811, + "tests/data/common/test_utils.py::test_filter_outliers": 1.3701371602879973, + "tests/data/phonons/test_flows.py::test_data_generation_distort_type_1": 26.645106739863973, + "tests/data/phonons/test_flows.py::test_data_generation_distort_type_2": 5.8069122970319516, + "tests/data/phonons/test_flows.py::test_data_generation_volume_range": 10.321107746104001, + "tests/data/phonons/test_flows.py::test_iso_atom_maker": 0.36141348154394015, + "tests/data/phonons/test_flows.py::test_ml_phonon_maker": 14.586156182759883, + "tests/data/phonons/test_flows.py::test_data_generation_distort_type_0": 2.982941768759967, + "tests/data/phonons/test_jobs.py::test_supercell_check": 9.672934733023979, + "tests/data/phonons/test_utils.py::test_reduce_supercell_size": 1.2012464614399796, + "tests/data/rss/test_flows.py::test_build_multi_randomized_structure": 2.0790645886079835, + "tests/data/rss/test_jobs.py::test_vasp_static": 0.08341879773597975, + "tests/data/rss/test_jobs.py::test_gap_rss": 1.6429892999440043, + "tests/data/rss/test_jobs.py::test_gap_rss_multi_jobs": 17.819863184632027, + "tests/data/rss/test_jobs.py::test_jace_rss": 4.304324194535943, + "tests/data/rss/test_jobs.py::test_nequip_rss": 7.921597550856042, + "tests/data/rss/test_jobs.py::test_m3gnet_rss": 1.7794486740960405, + "tests/data/rss/test_jobs.py::test_mace_rss": 2.242018963327975, + "tests/data/rss/test_jobs.py::test_extract_elements": 0.000965968191929278, + "tests/data/rss/test_jobs.py::test_make_species": 0.0006542352559836218, + "tests/data/rss/test_jobs.py::test_make_minsep": 0.0006444567679745887, + "tests/data/rss/test_jobs.py::test_update_buildcell_options": 0.0006873195839543769, + "tests/data/rss/test_jobs.py::test_output_from_scratch": 0.1409631112079587, + "tests/data/rss/test_jobs.py::test_fragment_buildcell": 40.68815985245605, + "tests/data/rss/test_jobs.py::test_output_from_cell_seed": 0.10918761366397758, + "tests/data/rss/test_utils.py::test_hookean": 0.13915359426402119, + "tests/fitting/common/test_flows.py::test_mlip_fit_maker": 12.575475857992043, + "tests/fitting/common/test_flows.py::test_mlip_fit_maker_with_kwargs": 12.429271146535946, + "tests/fitting/common/test_flows.py::test_mlip_fit_maker_with_pre_database_dir": 27.08113385690404, + "tests/fitting/common/test_flows.py::test_mlip_fit_maker_jace": 106.01159044262386, + "tests/fitting/common/test_flows.py::test_mlip_fit_maker_nequip": 49.169552196312075, + "tests/fitting/common/test_flows.py::test_mlip_fit_maker_m3gnet": 8.22317954127998, + "tests/fitting/common/test_flows.py::test_mlip_fit_maker_mace": 22.48709203256022, + "tests/fitting/common/test_flows.py::test_mlip_fit_maker_glue_xml": 85.01565171402395, + "tests/fitting/common/test_flows.py::test_mlip_fit_maker_glue_xml_with_other_name": 86.40477054916806, + "tests/fitting/common/test_flows.py::test_mlip_fit_maker_with_automated_separated_dataset": 81.07054424380802, + "tests/fitting/common/test_jobs.py::test_gap_fit_maker": 4.0800664883840145, + "tests/fitting/common/test_jobs.py::test_jace_fit_maker": 100.1485197182, + "tests/fitting/common/test_jobs.py::test_nequip_fit_maker": 33.13304784211997, + "tests/fitting/common/test_jobs.py::test_m3gnet_fit_maker": 4.724560471432021, + "tests/fitting/common/test_jobs.py::test_mace_fit_maker": 12.704003844767993, + "tests/fitting/common/test_jobs.py::test_mace_finetuning_maker": 49.86582988599198, + "tests/fitting/common/test_jobs.py::test_mace_finetuning_maker2": 10.892691124911954, + "tests/fitting/common/test_regularization.py::test_set_sigma": 0.030514833056009594, + "tests/fitting/common/test_regularization.py::test_auxiliary_functions": 0.030303226936021933, + "tests/fitting/common/test_utils.py::test_stratified_split": 0.019651738679981462, + "tests/fitting/common/test_utils.py::test_gap_hyperparameter_constructor": 0.0013417393519448522, + "tests/fitting/common/test_utils.py::test_check_convergence": 0.0006803293200227927, + "tests/fitting/common/test_utils.py::test_data_distillation": 0.01868972531998042, + "tests/fitting/common/test_utils.py::test_prepare_fit_environment": 0.0011775464880629445, + "tests/test_mock_vasp.py::test_phonon_wf_only_displacements3": 6.811279763006128, + "tests/test_mock_vasp.py::test_cleanup_auxiliary_files": 0.0011469672390524179 } \ No newline at end of file