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NonEquilibrium switching protocol implementation #70

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NonEquilibrium switching protocol implementation #70

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4d9cdc4
WIP -- Initial skeleton for NEq switching protocol
ijpulidos Sep 13, 2024
e2832c5
migrating integrator settings pydantic v2
ijpulidos Jan 16, 2026
64dc3e3
Base settings object for integrators for cycling and switching.
ijpulidos Jan 16, 2026
049cbd8
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 16, 2026
69cf36e
class config with pydantic v2 support
ijpulidos Mar 31, 2026
adf9630
base imports and names
ijpulidos Mar 31, 2026
d38d63f
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Mar 31, 2026
6200b32
First iteration on Settings for NES
ijpulidos Apr 7, 2026
f62837f
Writing basic tests for NES
ijpulidos Apr 7, 2026
df6d664
NES protocol firs try. Parallel forward/reverse switch units. accepts…
ijpulidos Apr 7, 2026
45f4bf4
adding remove_com attribute to base settings
ijpulidos Apr 8, 2026
e9020c0
adding store minimized to switching settings
ijpulidos Apr 8, 2026
f0cbbdf
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Apr 8, 2026
7a07ae6
bump CI
ijpulidos Apr 8, 2026
596f2c9
Separating equilibration in own units. Avoiding rerunning every time
ijpulidos Jun 3, 2026
7467aea
using pydantic v2 model_validator
ijpulidos Jun 24, 2026
d2019a9
integrator settings with barostat fields to meet utils expectations
ijpulidos Jun 24, 2026
a950e24
minimization on each switch unit. Avoids NaNs
ijpulidos Jun 24, 2026
762d80b
Remove unneeded imports
ijpulidos Apr 8, 2026
e2739e1
Merge branch 'main' into neq-switching-hour
ijpulidos Jun 25, 2026
873b201
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jun 25, 2026
4a43312
Adding barostat field to integrators
ijpulidos Jun 25, 2026
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6 changes: 6 additions & 0 deletions feflow/protocols/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -7,3 +7,9 @@
NonEquilibriumCyclingProtocol,
NonEquilibriumCyclingProtocolResult,
)
from .nonequilibrium_switching import (
NonEquilibriumSwitchingProtocol,
NonEquilibriumSwitchingProtocolResult,
ForwardSwitchingUnit,
ReverseSwitchingUnit,
)
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