extras can be requested from SimState and TorchSimTrajectory

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Linting on: pull_request

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Build docs on: pull_request 1

build-docs

deploy

Tests on: pull_request 60

test-core (ubuntu-latest, 3.12, highest)

test-core (ubuntu-latest, 3.12, lowest-direct)

test-core (ubuntu-latest, 3.14, highest)

test-core (ubuntu-latest, 3.14, lowest-direct)

test-core (macos-14, 3.12, highest)

test-core (macos-14, 3.12, lowest-direct)

test-core (macos-14, 3.14, highest)

test-core (macos-14, 3.14, lowest-direct)

test-model (ubuntu-latest, 3.12, lowest-direct, fairchem, tests/models/test_fairchem.py)

test-model (ubuntu-latest, 3.12, lowest-direct, mace, tests/models/test_mace.py)

test-model (ubuntu-latest, 3.12, lowest-direct, mace, tests/test_elastic.py)

test-model (ubuntu-latest, 3.12, lowest-direct, mace, tests/test_optimizers_vs_ase.py)

test-model (ubuntu-latest, 3.12, lowest-direct, mattersim, tests/models/test_mattersim.py)

test-model (ubuntu-latest, 3.12, lowest-direct, metatomic, tests/models/test_metatomic.py)

test-model (ubuntu-latest, 3.12, lowest-direct, nequip, tests/models/test_nequip_framework.py)

test-model (ubuntu-latest, 3.12, lowest-direct, nequix, tests/models/test_nequix.py)

test-model (ubuntu-latest, 3.12, lowest-direct, orb, tests/models/test_orb.py)

test-model (ubuntu-latest, 3.12, lowest-direct, sevenn, tests/models/test_sevennet.py)

test-model (ubuntu-latest, 3.14, highest, mace, tests/models/test_mace.py)

test-model (ubuntu-latest, 3.14, highest, mace, tests/test_elastic.py)

test-model (ubuntu-latest, 3.14, highest, mace, tests/test_optimizers_vs_ase.py)

test-model (ubuntu-latest, 3.14, highest, mattersim, tests/models/test_mattersim.py)

test-model (ubuntu-latest, 3.14, highest, metatomic, tests/models/test_metatomic.py)

test-model (ubuntu-latest, 3.14, highest, nequix, tests/models/test_nequix.py)

test-model (ubuntu-latest, 3.14, highest, sevenn, tests/models/test_sevennet.py)

test-model (macos-14, 3.12, lowest-direct, fairchem, tests/models/test_fairchem.py)

test-model (macos-14, 3.12, lowest-direct, mace, tests/models/test_mace.py)

test-model (macos-14, 3.12, lowest-direct, mace, tests/test_elastic.py)

test-model (macos-14, 3.12, lowest-direct, mace, tests/test_optimizers_vs_ase.py)

test-model (macos-14, 3.12, lowest-direct, mattersim, tests/models/test_mattersim.py)

test-model (macos-14, 3.12, lowest-direct, metatomic, tests/models/test_metatomic.py)

test-model (macos-14, 3.12, lowest-direct, nequip, tests/models/test_nequip_framework.py)

test-model (macos-14, 3.12, lowest-direct, nequix, tests/models/test_nequix.py)

test-model (macos-14, 3.12, lowest-direct, orb, tests/models/test_orb.py)

test-model (macos-14, 3.12, lowest-direct, sevenn, tests/models/test_sevennet.py)

test-model (macos-14, 3.14, highest, mace, tests/models/test_mace.py)

test-model (macos-14, 3.14, highest, mace, tests/test_elastic.py)

test-model (macos-14, 3.14, highest, mace, tests/test_optimizers_vs_ase.py)

test-model (macos-14, 3.14, highest, mattersim, tests/models/test_mattersim.py)

test-model (macos-14, 3.14, highest, metatomic, tests/models/test_metatomic.py)

test-model (macos-14, 3.14, highest, nequix, tests/models/test_nequix.py)

test-model (macos-14, 3.14, highest, sevenn, tests/models/test_sevennet.py)

find-examples

test-examples (examples/tutorials/reporting_tutorial.py)

test-examples (examples/tutorials/high_level_tutorial.py)

test-examples (examples/tutorials/autobatching_tutorial.py)

test-examples (examples/tutorials/low_level_tutorial.py)

test-examples (examples/tutorials/hybrid_swap_tutorial.py)

test-examples (examples/tutorials/diff_sim.py)

test-examples (examples/tutorials/state_tutorial.py)

test-examples (examples/tutorials/reproducible_restart_tutorial.py)

test-examples (examples/scripts/1_introduction.py)

test-examples (examples/scripts/7_others.py)

test-examples (examples/scripts/4_high_level_api.py)

test-examples (examples/scripts/5_workflow.py)

test-examples (examples/scripts/3_dynamics.py)

test-examples (examples/scripts/6_phonons.py)

test-examples (examples/scripts/2_structural_optimization.py)

all-required-pass

Link check on: pull_request 3

link-check

Codecov

codecov/patch

prek

succeeded Sep 10, 2026 in 50s

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