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fix PBC on GPU bug in state_to_atoms (#346) #1664

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fix PBC on GPU bug in state_to_atoms (#346)

fix PBC on GPU bug in state_to_atoms (#346) #1664

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Job Run time
test-core (ubuntu-latest, 3.13, highest)
1m 38s
test-core (ubuntu-latest, 3.12, highest)
1m 53s
test-core (macos-14, 3.13, lowest-direct)
2m 39s
find-examples
5s
test-core (ubuntu-latest, 3.12, lowest-direct)
1m 57s
test-core (macos-14, 3.12, highest)
1m 56s
test-core (macos-14, 3.13, highest)
1m 9s
test-core (macos-14, 3.12, lowest-direct)
1m 29s
test-core (ubuntu-latest, 3.13, lowest-direct)
4m 44s
test-model (ubuntu-latest, 3.12, highest, fairchem, tests/models/test_fairchem.py)
1m 55s
test-model (ubuntu-latest, 3.12, highest, graphpes, tests/models/test_graphpes.py)
1m 33s
test-model (ubuntu-latest, 3.12, highest, fairchem-legacy, tests/models/test_fairchem_legacy.py)
48s
test-model (ubuntu-latest, 3.12, highest, orb, tests/models/test_orb.py)
3m 29s
test-model (ubuntu-latest, 3.12, highest, sevenn, tests/models/test_sevennet.py)
5m 30s
test-model (ubuntu-latest, 3.12, lowest-direct, fairchem, tests/models/test_fairchem.py)
1m 46s
test-model (ubuntu-latest, 3.12, highest, metatomic, tests/models/test_metatomic.py)
1m 8s
test-model (ubuntu-latest, 3.12, lowest-direct, mace, tests/test_elastic.py)
1m 54s
test-model (ubuntu-latest, 3.12, highest, mattersim, tests/models/test_mattersim.py)
1m 20s
test-model (ubuntu-latest, 3.12, highest, nequip, tests/models/test_nequip_framework.py)
1m 16s
test-model (ubuntu-latest, 3.12, lowest-direct, orb, tests/models/test_orb.py)
3m 38s
test-model (ubuntu-latest, 3.12, highest, mace, tests/test_optimizers_vs_ase.py)
1m 41s
test-model (ubuntu-latest, 3.12, lowest-direct, metatomic, tests/models/test_metatomic.py)
1m 2s
test-model (ubuntu-latest, 3.12, lowest-direct, nequip, tests/models/test_nequip_framework.py)
59s
test-model (ubuntu-latest, 3.12, highest, mace, tests/models/test_mace.py)
1m 13s
test-model (ubuntu-latest, 3.12, lowest-direct, mace, tests/test_optimizers_vs_ase.py)
1m 53s
test-model (ubuntu-latest, 3.12, lowest-direct, mattersim, tests/models/test_mattersim.py)
1m 4s
test-model (ubuntu-latest, 3.12, lowest-direct, graphpes, tests/models/test_graphpes.py)
1m 18s
test-model (ubuntu-latest, 3.13, highest, fairchem, tests/models/test_fairchem.py)
1m 55s
test-model (ubuntu-latest, 3.12, lowest-direct, mace, tests/models/test_mace.py)
1m 6s
test-model (ubuntu-latest, 3.12, highest, mace, tests/test_elastic.py)
2m 8s
test-model (ubuntu-latest, 3.12, lowest-direct, fairchem-legacy, tests/models/test_fairchem_legac...
43s
test-model (ubuntu-latest, 3.13, highest, mattersim, tests/models/test_mattersim.py)
1m 12s
test-model (ubuntu-latest, 3.13, highest, mace, tests/test_elastic.py)
1m 59s
test-model (ubuntu-latest, 3.13, highest, mace, tests/models/test_mace.py)
1m 14s
test-model (ubuntu-latest, 3.13, highest, nequip, tests/models/test_nequip_framework.py)
1m 15s
test-model (ubuntu-latest, 3.12, lowest-direct, sevenn, tests/models/test_sevennet.py)
5m 24s
test-model (ubuntu-latest, 3.13, highest, metatomic, tests/models/test_metatomic.py)
1m 15s
test-model (ubuntu-latest, 3.13, lowest-direct, mattersim, tests/models/test_mattersim.py)
4m 21s
test-model (ubuntu-latest, 3.13, lowest-direct, graphpes, tests/models/test_graphpes.py)
4m 22s
test-model (ubuntu-latest, 3.13, lowest-direct, mace, tests/models/test_mace.py)
4m 13s
test-model (ubuntu-latest, 3.13, lowest-direct, mace, tests/test_elastic.py)
5m 2s
test-model (ubuntu-latest, 3.13, highest, sevenn, tests/models/test_sevennet.py)
4m 52s
test-model (ubuntu-latest, 3.13, highest, mace, tests/test_optimizers_vs_ase.py)
1m 41s
test-model (ubuntu-latest, 3.13, lowest-direct, fairchem, tests/models/test_fairchem.py)
4m 45s
test-model (ubuntu-latest, 3.13, lowest-direct, sevenn, tests/models/test_sevennet.py)
8m 56s
test-model (ubuntu-latest, 3.13, lowest-direct, metatomic, tests/models/test_metatomic.py)
4m 20s
test-model (macos-14, 3.12, highest, graphpes, tests/models/test_graphpes.py)
1m 21s
test-model (macos-14, 3.12, highest, fairchem, tests/models/test_fairchem.py)
2m 58s
test-model (macos-14, 3.12, highest, mace, tests/models/test_mace.py)
1m 19s
test-model (ubuntu-latest, 3.13, highest, graphpes, tests/models/test_graphpes.py)
1m 34s
test-model (macos-14, 3.12, highest, fairchem-legacy, tests/models/test_fairchem_legacy.py)
37s
test-model (macos-14, 3.12, highest, mattersim, tests/models/test_mattersim.py)
1m 6s
test-model (macos-14, 3.12, highest, metatomic, tests/models/test_metatomic.py)
47s
test-model (ubuntu-latest, 3.13, lowest-direct, mace, tests/test_optimizers_vs_ase.py)
4m 44s
test-model (macos-14, 3.12, highest, mace, tests/test_elastic.py)
2m 53s
test-model (ubuntu-latest, 3.13, lowest-direct, nequip, tests/models/test_nequip_framework.py)
4m 4s
test-model (macos-14, 3.12, highest, mace, tests/test_optimizers_vs_ase.py)
1m 28s
test-model (macos-14, 3.12, highest, sevenn, tests/models/test_sevennet.py)
3m 55s
test-model (macos-14, 3.12, lowest-direct, nequip, tests/models/test_nequip_framework.py)
58s
test-model (macos-14, 3.12, lowest-direct, fairchem, tests/models/test_fairchem.py)
2m 35s
test-model (macos-14, 3.12, lowest-direct, graphpes, tests/models/test_graphpes.py)
1m 43s
test-model (macos-14, 3.12, lowest-direct, mace, tests/test_elastic.py)
2m 25s
test-model (macos-14, 3.12, lowest-direct, fairchem-legacy, tests/models/test_fairchem_legacy.py)
52s
test-model (macos-14, 3.12, lowest-direct, orb, tests/models/test_orb.py)
4m 19s
test-model (macos-14, 3.12, highest, orb, tests/models/test_orb.py)
2m 50s
test-model (macos-14, 3.12, highest, nequip, tests/models/test_nequip_framework.py)
1m 19s
test-model (macos-14, 3.12, lowest-direct, sevenn, tests/models/test_sevennet.py)
5m 34s
test-model (macos-14, 3.13, highest, graphpes, tests/models/test_graphpes.py)
1m 21s
test-model (macos-14, 3.13, highest, mace, tests/test_elastic.py)
2m 6s
test-model (macos-14, 3.13, highest, mace, tests/test_optimizers_vs_ase.py)
1m 30s
test-model (macos-14, 3.12, lowest-direct, mace, tests/models/test_mace.py)
1m 17s
test-model (macos-14, 3.13, highest, metatomic, tests/models/test_metatomic.py)
50s
test-model (macos-14, 3.12, lowest-direct, mace, tests/test_optimizers_vs_ase.py)
2m 27s
test-model (macos-14, 3.13, highest, mace, tests/models/test_mace.py)
58s
test-model (macos-14, 3.13, highest, mattersim, tests/models/test_mattersim.py)
1m 1s
test-model (macos-14, 3.13, highest, fairchem, tests/models/test_fairchem.py)
2m 42s
test-model (macos-14, 3.12, lowest-direct, metatomic, tests/models/test_metatomic.py)
1m 22s
test-model (macos-14, 3.12, lowest-direct, mattersim, tests/models/test_mattersim.py)
1m 20s
test-model (macos-14, 3.13, lowest-direct, mace, tests/test_elastic.py)
3m 46s
test-model (macos-14, 3.13, highest, nequip, tests/models/test_nequip_framework.py)
58s
test-model (macos-14, 3.13, lowest-direct, sevenn, tests/models/test_sevennet.py)
9m 16s
test-model (macos-14, 3.13, highest, sevenn, tests/models/test_sevennet.py)
3m 39s
test-model (macos-14, 3.13, lowest-direct, mattersim, tests/models/test_mattersim.py)
3m 12s
test-model (macos-14, 3.13, lowest-direct, nequip, tests/models/test_nequip_framework.py)
2m 4s
test-model (macos-14, 3.13, lowest-direct, fairchem, tests/models/test_fairchem.py)
3m 0s
test-model (macos-14, 3.13, lowest-direct, mace, tests/test_optimizers_vs_ase.py)
3m 19s
test-model (macos-14, 3.13, lowest-direct, metatomic, tests/models/test_metatomic.py)
2m 6s
test-model (macos-14, 3.13, lowest-direct, mace, tests/models/test_mace.py)
1m 53s
test-model (macos-14, 3.13, lowest-direct, graphpes, tests/models/test_graphpes.py)
2m 21s
test-examples (examples/scripts/2_Structural_optimization/2.1_Lennard_Jones_FIRE.py)
43s
test-examples (examples/scripts/2_Structural_optimization/2.4_MACE_FIRE.py)
1m 8s
test-examples (examples/scripts/2_Structural_optimization/2.5_MACE_UnitCellFilter_Gradient_Descen...
1m 6s
test-examples (examples/scripts/2_Structural_optimization/2.6_MACE_UnitCellFilter_FIRE.py)
1m 2s
test-examples (examples/scripts/2_Structural_optimization/2.3_MACE_Gradient_Descent.py)
1m 9s
test-examples (examples/scripts/2_Structural_optimization/2.2_Soft_Sphere_FIRE.py)
44s
test-examples (examples/scripts/5_Workflow/5.3_Elastic.py)
1m 31s
test-examples (examples/scripts/3_Dynamics/3.8_MACE_NPT_Nose_Hoover.py)
1m 37s
test-examples (examples/scripts/3_Dynamics/3.7_Lennard_Jones_NPT_Nose_Hoover.py)
47s
test-examples (examples/scripts/4_High_level_api/4.2_auto_batching_api.py)
1m 4s
test-examples (examples/scripts/5_Workflow/5.1_a2c_silicon_batched.py)
1m 41s
test-examples (examples/scripts/3_Dynamics/3.13_MACE_NVE_non_pbc.py)
1m 3s
test-examples (examples/scripts/3_Dynamics/3.9_MACE_NVT_staggered_stress.py)
1m 6s
test-examples (examples/scripts/5_Workflow/5.2_In_Flight_WBM.py)
1m 5s
test-examples (examples/scripts/3_Dynamics/3.4_MACE_NVT_Langevin.py)
1m 4s
test-examples (examples/scripts/3_Dynamics/3.6_MACE_NVT_Nose_Hoover_temp_profile.py)
1m 35s
test-examples (examples/scripts/3_Dynamics/3.10_Hybrid_swap_mc.py)
1m 4s
test-examples (examples/scripts/3_Dynamics/3.2_MACE_NVE.py)
1m 2s
test-examples (examples/scripts/3_Dynamics/3.12_MACE_NPT_Langevin.py)
1m 29s
test-examples (examples/scripts/3_Dynamics/3.11_Lennard_Jones_NPT_Langevin.py)
44s
test-examples (examples/scripts/3_Dynamics/3.5_MACE_NVT_Nose_Hoover.py)
1m 6s
test-examples (examples/scripts/3_Dynamics/3.1_Lennard_Jones_NVE.py)
46s
test-examples (examples/scripts/7_Others/7.6_Compare_ASE_to_VV_FIRE.py)
1m 53s
test-examples (examples/scripts/7_Others/7.4_Velocity_AutoCorrelation.py)
2m 27s
test-examples (examples/scripts/7_Others/7.7_Heat_flux_and_kappa.py)
1m 23s
test-examples (examples/scripts/7_Others/7.2_Stress_autograd.py)
46s
test-examples (examples/scripts/7_Others/7.3_Batched_neighbor_list.py)
42s
test-examples (examples/scripts/6_Phonons/6.3_Conductivity_MACE.py)
1m 43s
test-examples (examples/scripts/6_Phonons/6.2_QuasiHarmonic_MACE.py)
1m 35s
test-examples (examples/scripts/6_Phonons/6.1_Phonons_MACE.py)
1m 3s
test-examples (examples/scripts/3_Dynamics/3.3_MACE_NVE_cueq.py)
2m 20s
test-examples (examples/scripts/7_Others/7.1_Soft_sphere_autograd.py)
1m 52s
test-examples (examples/scripts/1_Introduction/1.3_fairchem.py)
1m 9s
test-examples (examples/scripts/2_Structural_optimization/2.7_MACE_FrechetCellFilter_FIRE.py)
1m 4s
test-examples (examples/tutorials/reporting_tutorial.py)
52s
test-examples (examples/scripts/1_Introduction/1.2_MACE.py)
1m 4s
test-examples (examples/scripts/1_Introduction/1.1_Lennard_Jones.py)
42s
test-examples (examples/tutorials/metatomic_tutorial.py)
49s
test-examples (examples/tutorials/state_tutorial.py)
47s
test-examples (examples/tutorials/autobatching_tutorial.py)
2m 29s
test-examples (examples/tutorials/using_graphpes_tutorial.py)
50s
test-examples (examples/tutorials/high_level_tutorial.py)
2m 38s
test-examples (examples/tutorials/low_level_tutorial.py)
1m 57s
test-examples (examples/tutorials/hybrid_swap_tutorial.py)
1m 6s
test-examples (examples/tutorials/diff_sim.py)
3m 50s
test-examples (examples/scripts/4_High_level_api/4.1_high_level_api.py)
1m 49s
4h 34m 55s