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Features/constraints #294

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4157a20
fix:orb squeeze incorrect energy shape
thomasloux Sep 18, 2025
646ddf5
Merge branch 'TorchSim:main' into main
thomasloux Oct 8, 2025
69ee796
Merge branch 'TorchSim:main' into main
thomasloux Oct 10, 2025
38c6138
First draft constraints
thomasloux Oct 17, 2025
6eb3d78
change base class name for constraint
thomasloux Oct 21, 2025
c630f39
remove useless methods
thomasloux Oct 21, 2025
bfdf6de
Merge branch 'main' into features/constraints
thomasloux Oct 21, 2025
f5459b9
change redundant definition
thomasloux Oct 21, 2025
6b2710e
constraint to optimizer, compatibility with state manipulation
thomasloux Oct 23, 2025
c955273
Merge branch 'features/constraints' of https://github.com/thomasloux/…
thomasloux Oct 23, 2025
7d63069
test temperature, adapt calc_kt for reduced degrees of freedom
thomasloux Oct 23, 2025
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3 changes: 1 addition & 2 deletions examples/scripts/3_Dynamics/3.10_Hybrid_swap_mc.py
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Original file line number Diff line number Diff line change
Expand Up @@ -67,9 +67,8 @@ class HybridSwapMCState(ts.SwapMCState, MDState):
last_swap: Last swap attempted
"""

last_permutation: torch.Tensor
_atom_attributes = (
ts.SwapMCState._atom_attributes | MDState._atom_attributes | {"last_permutation"} # noqa: SLF001
ts.SwapMCState._atom_attributes | MDState._atom_attributes # noqa: SLF001
)
_system_attributes = (
ts.SwapMCState._system_attributes | MDState._system_attributes # noqa: SLF001
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6 changes: 4 additions & 2 deletions examples/tutorials/hybrid_swap_tutorial.py
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Original file line number Diff line number Diff line change
Expand Up @@ -100,9 +100,11 @@ class HybridSwapMCState(SwapMCState, MDState):
from MDState.
"""

last_permutation: torch.Tensor
_atom_attributes = (
MDState._atom_attributes | {"last_permutation"} # noqa: SLF001
ts.SwapMCState._atom_attributes | MDState._atom_attributes # noqa: SLF001
)
_system_attributes = (
ts.SwapMCState._system_attributes | MDState._system_attributes # noqa: SLF001
)


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