forked from autoatml/autoplex
-
Notifications
You must be signed in to change notification settings - Fork 0
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
1 parent
925f8ed
commit 95f1354
Showing
1 changed file
with
103 additions
and
103 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,105 +1,105 @@ | ||
{ | ||
"tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_to_dataset_workflow": 79.04785032818222, | ||
"tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_add_phonon_false": 0.025190348280294438, | ||
"tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_add_random_false": 0.023299400709131175, | ||
"tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_with_dft_reference": 59.29024689508027, | ||
"tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_with_same_mpid": 0.02850458447404177, | ||
"tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_workflow_with_different_makers": 68.6550001552287, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_gap": 57.918524422898315, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_m3gnet": 47.3203307990223, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_mace": 62.21238936236644, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning": 71.07014863905495, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning_MP_settings": 71.03109332870348, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_nequip": 85.24756421530442, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_separated": 121.81082576070847, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop": 275.5040203698896, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_mpids": 443.8548018258931, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_two_mpids": 115.83063154006655, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_with_hploop": 131.26737088487303, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization": 77.79527317934209, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization_hploop": 153.17065361415797, | ||
"tests/auto/test_auto_flows.py::test_mock_workflow": 18.43909556065439, | ||
"tests/auto/test_auto_flows.py::test_mock_workflow_multi_node": 18.965494799745603, | ||
"tests/auto/test_auto_flows.py::test_phonon_dft_ml_data_generation_flow": 64.46074232618555, | ||
"tests/auto/test_auto_flows.py::test_supercell_test_runs": 0.10100168966753009, | ||
"tests/auto/test_auto_jobs.py::test_complete_benchmark": 14.27809987198384, | ||
"tests/auto/test_auto_jobs.py::test_dft_phonopy_gen_data_manual_supercell_matrix": 10.914838630592598, | ||
"tests/auto/test_auto_jobs.py::test_dft_random_gen_data_manual_supercell_matrix": 8.034277452152251, | ||
"tests/auto/test_auto_jobs.py::test_dft_task_doc": 10.990021958598533, | ||
"tests/auto/test_auto_jobs.py::test_get_iso_atom": 2.4332981952574846, | ||
"tests/benchmark/test_benchmark_flows.py::test_benchmark": 4.396122481672752, | ||
"tests/benchmark/test_benchmark_jobs.py::test_compute_bandstructure_benchmark_metrics": 6.4431165595618936, | ||
"tests/benchmark/test_benchmark_jobs.py::test_compute_bandstructure_benchmark_metrics_dummy": 0.3109604439355781, | ||
"tests/benchmark/test_benchmark_jobs.py::test_write_benchmark_metrics": 0.1143702310133315, | ||
"tests/benchmark/test_benchmark_utils.py::test_rmse": 0.2745890198601389, | ||
"tests/data/test_datagen_flows.py::test_data_generation_distort_type_0": 3.0123569208943515, | ||
"tests/data/test_datagen_flows.py::test_data_generation_distort_type_1": 26.262127894536597, | ||
"tests/data/test_datagen_flows.py::test_data_generation_distort_type_2": 5.650527030048398, | ||
"tests/data/test_datagen_flows.py::test_data_generation_volume_range": 10.386150840651933, | ||
"tests/data/test_datagen_flows.py::test_generate_training_data_for_testing": 62.00221825823794, | ||
"tests/data/test_datagen_flows.py::test_iso_atom_maker": 0.359004401415829, | ||
"tests/data/test_datagen_flows.py::test_ml_phonon_maker": 14.443741598847305, | ||
"tests/data/test_datagen_flows.py::test_vasp_static": 7.472587462945607, | ||
"tests/data/test_datagen_jobs.py::test_build_multi_randomized_structure": 2.1063267972799657, | ||
"tests/data/test_datagen_jobs.py::test_convert_to_extxyz": 0.003831653625099001, | ||
"tests/data/test_datagen_jobs.py::test_extract_elements": 0.0010181783759916471, | ||
"tests/data/test_datagen_jobs.py::test_fragment_buildcell": 53.61293129533597, | ||
"tests/data/test_datagen_jobs.py::test_gap_rss": 1.599956887342445, | ||
"tests/data/test_datagen_jobs.py::test_gap_rss_multi_jobs": 17.950173112294404, | ||
"tests/data/test_datagen_jobs.py::test_generate_randomized_structures_distort_type_0": 0.10949214056645422, | ||
"tests/data/test_datagen_jobs.py::test_generate_randomized_structures_distort_type_1": 0.2835335575359837, | ||
"tests/data/test_datagen_jobs.py::test_generate_randomized_structures_distort_type_2": 0.3091159848132801, | ||
"tests/data/test_datagen_jobs.py::test_is_metal": 0.0006657262031618302, | ||
"tests/data/test_datagen_jobs.py::test_jace_rss": 4.310157717281579, | ||
"tests/data/test_datagen_jobs.py::test_m3gnet_rss": 1.8421782817168182, | ||
"tests/data/test_datagen_jobs.py::test_mace_rss": 2.251570652361597, | ||
"tests/data/test_datagen_jobs.py::test_make_minsep": 0.0006605556687462922, | ||
"tests/data/test_datagen_jobs.py::test_make_species": 0.0006691294544272751, | ||
"tests/data/test_datagen_jobs.py::test_mc_rattle": 0.0997258449552311, | ||
"tests/data/test_datagen_jobs.py::test_nequip_rss": 7.942072331553646, | ||
"tests/data/test_datagen_jobs.py::test_output_from_cell_seed": 0.11816944190558061, | ||
"tests/data/test_datagen_jobs.py::test_output_from_scratch": 0.1839243575983849, | ||
"tests/data/test_datagen_jobs.py::test_plot_force_distribution": 0.40083248202514393, | ||
"tests/data/test_datagen_jobs.py::test_random_vary_angle": 0.03430748819246884, | ||
"tests/data/test_datagen_jobs.py::test_sampling_bcur1s_job": 0.5418303126800432, | ||
"tests/data/test_datagen_jobs.py::test_sampling_cur_job": 0.585372101172813, | ||
"tests/data/test_datagen_jobs.py::test_sampling_random_job": 0.36401767713281313, | ||
"tests/data/test_datagen_jobs.py::test_sampling_uniform_job": 0.3477162848624037, | ||
"tests/data/test_datagen_jobs.py::test_scale_cell": 0.004423865493181457, | ||
"tests/data/test_datagen_jobs.py::test_std_rattle": 0.004411305844996679, | ||
"tests/data/test_datagen_jobs.py::test_supercell_check": 9.725314780918685, | ||
"tests/data/test_datagen_jobs.py::test_update_buildcell_options": 0.0009146393407718278, | ||
"tests/data/test_datagen_jobs.py::test_vasp_static": 0.08317801375042946, | ||
"tests/data/test_datagen_utils.py::test_energy_forces": 8.35480456109398, | ||
"tests/data/test_datagen_utils.py::test_energy_plot": 0.8442650735321292, | ||
"tests/data/test_datagen_utils.py::test_filter_outliers": 1.359714888039667, | ||
"tests/data/test_datagen_utils.py::test_force_plot": 1.6533034932158173, | ||
"tests/data/test_datagen_utils.py::test_hookean": 0.13607229728002113, | ||
"tests/data/test_datagen_utils.py::test_reduce_supercell_size": 1.1527714482653493, | ||
"tests/data/test_datagen_utils.py::test_scale_cell": 0.013964231118462614, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker": 14.539668082359944, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_glue_xml": 88.23222857779334, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_glue_xml_with_other_name": 87.96494030121535, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_jace": 107.77079182206401, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_m3gnet": 8.506300039201088, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_mace": 22.49201123132293, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_nequip": 54.57594265197476, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_with_automated_separated_dataset": 90.19058912906146, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_with_kwargs": 15.05584748000492, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_with_pre_database_dir": 29.328475723568722, | ||
"tests/fitting/test_fitting_jobs.py::test_gap_fit_maker": 5.391346708328406, | ||
"tests/fitting/test_fitting_jobs.py::test_jace_fit_maker": 100.84100713429692, | ||
"tests/fitting/test_fitting_jobs.py::test_m3gnet_fit_maker": 4.629361592095615, | ||
"tests/fitting/test_fitting_jobs.py::test_mace_finetuning_maker": 50.16833793036864, | ||
"tests/fitting/test_fitting_jobs.py::test_mace_finetuning_maker2": 11.204811460893003, | ||
"tests/fitting/test_fitting_jobs.py::test_mace_fit_maker": 12.538691633489028, | ||
"tests/fitting/test_fitting_jobs.py::test_nequip_fit_maker": 35.68423221163009, | ||
"tests/fitting/test_fitting_regularization.py::test_auxiliary_functions": 0.030898979102594083, | ||
"tests/fitting/test_fitting_regularization.py::test_set_sigma": 0.028460233344207702, | ||
"tests/fitting/test_fitting_utils.py::test_check_convergence": 0.0006319014002683995, | ||
"tests/fitting/test_fitting_utils.py::test_data_distillation": 0.018719002326166623, | ||
"tests/fitting/test_fitting_utils.py::test_gap_hyperparameter_constructor": 0.0011414476230992387, | ||
"tests/fitting/test_fitting_utils.py::test_prepare_fit_environment": 0.0013735384029347065, | ||
"tests/test_mock_vasp.py::test_cleanup_auxiliary_files": 0.0012239682506642684, | ||
"tests/test_mock_vasp.py::test_phonon_wf_only_displacements3": 6.902358724078065 | ||
"tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_to_dataset_workflow": 79.27184979766221, | ||
"tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_add_phonon_false": 0.0252548760003182, | ||
"tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_add_random_false": 0.023396993389130427, | ||
"tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_with_dft_reference": 59.335350519560244, | ||
"tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_with_same_mpid": 0.028657413074049294, | ||
"tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_workflow_with_different_makers": 68.9400902759887, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_gap": 58.17615918865831, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_m3gnet": 47.658918151142316, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_mace": 62.59138171280641, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning": 71.90908959789492, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning_MP_settings": 71.96653696154345, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_nequip": 86.7099709562644, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_separated": 121.52573970946848, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop": 275.8439483188896, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_mpids": 442.42509084085304, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_two_mpids": 116.69321073274656, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_with_hploop": 132.24198097031302, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization": 77.84484777950208, | ||
"tests/auto/test_auto_flows.py::test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization_hploop": 153.42926492527795, | ||
"tests/auto/test_auto_flows.py::test_mock_workflow": 18.51616167465439, | ||
"tests/auto/test_auto_flows.py::test_mock_workflow_multi_node": 19.14419713638561, | ||
"tests/auto/test_auto_flows.py::test_phonon_dft_ml_data_generation_flow": 64.66377257922554, | ||
"tests/auto/test_auto_flows.py::test_supercell_test_runs": 0.10206115898750104, | ||
"tests/auto/test_auto_jobs.py::test_complete_benchmark": 14.327095123663852, | ||
"tests/auto/test_auto_jobs.py::test_dft_phonopy_gen_data_manual_supercell_matrix": 10.858229223752588, | ||
"tests/auto/test_auto_jobs.py::test_dft_random_gen_data_manual_supercell_matrix": 7.845560374672267, | ||
"tests/auto/test_auto_jobs.py::test_dft_task_doc": 11.01563284483854, | ||
"tests/auto/test_auto_jobs.py::test_get_iso_atom": 2.4505605142575178, | ||
"tests/benchmark/test_benchmark_flows.py::test_benchmark": 4.338162450912752, | ||
"tests/benchmark/test_benchmark_jobs.py::test_compute_bandstructure_benchmark_metrics": 6.412355046321899, | ||
"tests/benchmark/test_benchmark_jobs.py::test_compute_bandstructure_benchmark_metrics_dummy": 0.30222698937556974, | ||
"tests/benchmark/test_benchmark_jobs.py::test_write_benchmark_metrics": 0.1135459818133225, | ||
"tests/benchmark/test_benchmark_utils.py::test_rmse": 0.26995918158013427, | ||
"tests/data/test_datagen_flows.py::test_data_generation_distort_type_0": 2.964170148294334, | ||
"tests/data/test_datagen_flows.py::test_data_generation_distort_type_1": 25.915893475096603, | ||
"tests/data/test_datagen_flows.py::test_data_generation_distort_type_2": 5.568231555328401, | ||
"tests/data/test_datagen_flows.py::test_data_generation_volume_range": 10.223020120011938, | ||
"tests/data/test_datagen_flows.py::test_generate_training_data_for_testing": 61.67901652003793, | ||
"tests/data/test_datagen_flows.py::test_iso_atom_maker": 0.3548455876558243, | ||
"tests/data/test_datagen_flows.py::test_ml_phonon_maker": 14.28667458860733, | ||
"tests/data/test_datagen_flows.py::test_vasp_static": 7.407718098665596, | ||
"tests/data/test_datagen_jobs.py::test_build_multi_randomized_structure": 2.0991920968799955, | ||
"tests/data/test_datagen_jobs.py::test_convert_to_extxyz": 0.0037296546650863217, | ||
"tests/data/test_datagen_jobs.py::test_extract_elements": 0.0009930939359814148, | ||
"tests/data/test_datagen_jobs.py::test_fragment_buildcell": 50.125836267896005, | ||
"tests/data/test_datagen_jobs.py::test_gap_rss": 1.5871124942624069, | ||
"tests/data/test_datagen_jobs.py::test_gap_rss_multi_jobs": 17.810613895734395, | ||
"tests/data/test_datagen_jobs.py::test_generate_randomized_structures_distort_type_0": 0.10499244288647394, | ||
"tests/data/test_datagen_jobs.py::test_generate_randomized_structures_distort_type_1": 0.27884116037598194, | ||
"tests/data/test_datagen_jobs.py::test_generate_randomized_structures_distort_type_2": 0.30639777901329207, | ||
"tests/data/test_datagen_jobs.py::test_is_metal": 0.000656091403172104, | ||
"tests/data/test_datagen_jobs.py::test_jace_rss": 4.320640787921584, | ||
"tests/data/test_datagen_jobs.py::test_m3gnet_rss": 1.8156901513168084, | ||
"tests/data/test_datagen_jobs.py::test_mace_rss": 2.212212484321598, | ||
"tests/data/test_datagen_jobs.py::test_make_minsep": 0.000649938708740956, | ||
"tests/data/test_datagen_jobs.py::test_make_species": 0.0006537109344187229, | ||
"tests/data/test_datagen_jobs.py::test_mc_rattle": 0.10137172999522877, | ||
"tests/data/test_datagen_jobs.py::test_nequip_rss": 7.816570350993625, | ||
"tests/data/test_datagen_jobs.py::test_output_from_cell_seed": 0.11435472334558325, | ||
"tests/data/test_datagen_jobs.py::test_output_from_scratch": 0.17664454859839251, | ||
"tests/data/test_datagen_jobs.py::test_plot_force_distribution": 0.3953225288651222, | ||
"tests/data/test_datagen_jobs.py::test_random_vary_angle": 0.034392665592483634, | ||
"tests/data/test_datagen_jobs.py::test_sampling_bcur1s_job": 0.5371305280799932, | ||
"tests/data/test_datagen_jobs.py::test_sampling_cur_job": 0.5754682187328349, | ||
"tests/data/test_datagen_jobs.py::test_sampling_random_job": 0.3621224992927844, | ||
"tests/data/test_datagen_jobs.py::test_sampling_uniform_job": 0.3471573093023742, | ||
"tests/data/test_datagen_jobs.py::test_scale_cell": 0.004381958693165889, | ||
"tests/data/test_datagen_jobs.py::test_std_rattle": 0.004418673724983439, | ||
"tests/data/test_datagen_jobs.py::test_supercell_check": 9.71558129883867, | ||
"tests/data/test_datagen_jobs.py::test_update_buildcell_options": 0.00089111030078584, | ||
"tests/data/test_datagen_jobs.py::test_vasp_static": 0.08241951391043058, | ||
"tests/data/test_datagen_utils.py::test_energy_forces": 8.326559065894006, | ||
"tests/data/test_datagen_utils.py::test_energy_plot": 0.8405908772521554, | ||
"tests/data/test_datagen_utils.py::test_filter_outliers": 1.3549367683996691, | ||
"tests/data/test_datagen_utils.py::test_force_plot": 1.6484161662958106, | ||
"tests/data/test_datagen_utils.py::test_hookean": 0.13596378787995564, | ||
"tests/data/test_datagen_utils.py::test_reduce_supercell_size": 1.15396825462533, | ||
"tests/data/test_datagen_utils.py::test_scale_cell": 0.013984992158446948, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker": 14.538475297759991, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_glue_xml": 87.68985911259333, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_glue_xml_with_other_name": 87.80838701889536, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_jace": 106.57659244522404, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_m3gnet": 8.4030142650011, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_mace": 22.251141065282923, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_nequip": 54.03017483513478, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_with_automated_separated_dataset": 90.95158925930149, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_with_kwargs": 14.956779666324948, | ||
"tests/fitting/test_fitting_flows.py::test_mlip_fit_maker_with_pre_database_dir": 29.180915610008746, | ||
"tests/fitting/test_fitting_jobs.py::test_gap_fit_maker": 5.447621539328433, | ||
"tests/fitting/test_fitting_jobs.py::test_jace_fit_maker": 101.7741203478169, | ||
"tests/fitting/test_fitting_jobs.py::test_m3gnet_fit_maker": 4.644808492735628, | ||
"tests/fitting/test_fitting_jobs.py::test_mace_finetuning_maker": 50.45317194204864, | ||
"tests/fitting/test_fitting_jobs.py::test_mace_finetuning_maker2": 11.353051224052972, | ||
"tests/fitting/test_fitting_jobs.py::test_mace_fit_maker": 12.62499764072901, | ||
"tests/fitting/test_fitting_jobs.py::test_nequip_fit_maker": 35.83675365723006, | ||
"tests/fitting/test_fitting_regularization.py::test_auxiliary_functions": 0.031179380502589837, | ||
"tests/fitting/test_fitting_regularization.py::test_set_sigma": 0.02872783830422541, | ||
"tests/fitting/test_fitting_utils.py::test_check_convergence": 0.000634715600279416, | ||
"tests/fitting/test_fitting_utils.py::test_data_distillation": 0.018902781926127498, | ||
"tests/fitting/test_fitting_utils.py::test_gap_hyperparameter_constructor": 0.0011695937430930736, | ||
"tests/fitting/test_fitting_utils.py::test_prepare_fit_environment": 0.0013346509229755492, | ||
"tests/test_mock_vasp.py::test_cleanup_auxiliary_files": 0.0012551619706519096, | ||
"tests/test_mock_vasp.py::test_phonon_wf_only_displacements3": 6.986074464558084 | ||
} |