Add support for caching and re-using dynamics contexts - #191

Merged

lohedges merged 24 commits into

develfrom

feature_dynamics_cache

Aug 5, 2026

Commits on Aug 4, 2026

Cap the number of OpenMM contexts used for replica exchange.
lohedges
committed
d4e98bd
Fix constrained bond lengths at a common lambda value.
lohedges
committed
602b502
Seed the end state from the middle of a group.
lohedges
committed
7aa1d55
Check that replicas resume from where they stopped.
lohedges
committed
dbf257c
Read positions from a legacy checkpoint when logging the GCMC sphere.
lohedges
committed
da97daf
Set the box vectors before the positions.
lohedges
committed
dd98085
Accumulate the flags for replicas whose state has moved.
lohedges
committed
78c8d68
Don't minimise on restart.
lohedges
committed
4b19dfd
Consolidate the duplicated context count and GPU load warnings.
lohedges
committed
b05c162
Document max_contexts in the replica exchange section of the README.
lohedges
committed
9359110
Fix typos and formatting errors in README.
lohedges
committed
e297c24
Pin the perturbed system coordinate path in the seeding test.
lohedges
committed
9e97ff1
Respect swap_end_states when seeding from the perturbed system.
lohedges
committed
06534ff
Clarify what the perturbed_system input must contain.
lohedges
committed
6596422
Suggest a max_contexts value when the replicas don't fit in memory.
lohedges
committed
3a95b4b
Remove the redundant post-equilibration GCMC water count.
lohedges
committed
d28a6df
Assert that GCMC water occupancy follows the replica through a mix.
lohedges
committed
0c2e302
Count the GCMC waters against the context in the regular runner.
lohedges
committed
23d29fa
Cover GCMC with no sampling region in the regular runner.
lohedges
committed
b1d0e6f
Pre-equilibrate the water before minimising in the regular runner.
lohedges
committed
682e5c9
Give each replica its own terminal flip statistics list.
lohedges
committed
6a80168
Link CHANGELOG entries to PR.
lohedges
committed
c51911d
Add a precision option for GPU platforms.
lohedges
committed
ac9b1e6

Commits on Aug 5, 2026

Pin the recorded times in the energy trajectory tests.
lohedges
committed
b5b7cb5

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Add support for caching and re-using dynamics contexts - #191

Add support for caching and re-using dynamics contexts#191
lohedges merged 24 commits into
develfrom
feature_dynamics_cache

Commits on Aug 4, 2026

Cap the number of OpenMM contexts used for replica exchange.

Fix constrained bond lengths at a common lambda value.

Seed the end state from the middle of a group.

Check that replicas resume from where they stopped.

Read positions from a legacy checkpoint when logging the GCMC sphere.

Set the box vectors before the positions.

Accumulate the flags for replicas whose state has moved.

Don't minimise on restart.

Consolidate the duplicated context count and GPU load warnings.

Document max_contexts in the replica exchange section of the README.

Fix typos and formatting errors in README.

Pin the perturbed system coordinate path in the seeding test.

Respect swap_end_states when seeding from the perturbed system.

Clarify what the perturbed_system input must contain.

Suggest a max_contexts value when the replicas don't fit in memory.

Remove the redundant post-equilibration GCMC water count.

Assert that GCMC water occupancy follows the replica through a mix.

Count the GCMC waters against the context in the regular runner.

Cover GCMC with no sampling region in the regular runner.

Pre-equilibrate the water before minimising in the regular runner.

Give each replica its own terminal flip statistics list.

Link CHANGELOG entries to PR.

Add a precision option for GPU platforms.

Commits on Aug 5, 2026

Pin the recorded times in the energy trajectory tests.