Add `DynamicOpenMMFlowMaker` for dynamic OpenMM Simulations#1115

Merged

janosh merged 13 commits intomaterialsproject:mainfrom

shehan807:DynamicOpenMMFlowMaker

Mar 28, 2025

Commits on Jan 30, 2025

created DynamicOpenMMFlowMaker; moved BaseOpenMMMaker import outside of TYPE_CHECKING to use as callable in default_factory
Shehan M Parmar
committed
use of lambda function is more appropriate for default_factory to avoid shared mutable defaults
Shehan M Parmar
committed

Commits on Feb 1, 2025

added dynamic flow logic and apply_flow_control instace classes; added placeholder should_continue function
Shehan M Parmar
committed

Commits on Feb 4, 2025

restructured dynamic_flow and removed apply_flow_control
Shehan M Parmar
committed
removed dynamic_collect_outputs
Shehan M Parmar
committed

Commits on Feb 6, 2025

added and passed DynamicOpenMMFlowMaker tests; fixed dynamic flow logic
Shehan M Parmar
committed
undo incorrect change
Shehan M Parmar
committed

Commits on Mar 6, 2025

created dynamic.py
Shehan M Parmar
committed

Commits on Mar 8, 2025

created test_should_continue
Shehan M Parmar
committed
mypy_extensions passes mypy, but adds additional dependency
Shehan M Parmar
committed
mypy_extensions passes mypy, but adds additional dependency
Shehan M Parmar
committed
replaced mypy_extensions with protocol, mypy tests pass.
Shehan M Parmar
committed

Commits on Mar 10, 2025

Merge branch 'materialsproject:main' into DynamicOpenMMFlowMaker
shehan807
authored