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[WIP/DNM] Use DummyContextCache for SepTop for speedup of long range correction calculation #1863

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[WIP/DNM] Use DummyContextCache for SepTop for speedup of long range correction calculation #1863

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32 changes: 21 additions & 11 deletions src/openfe/protocols/openmm_septop/base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -985,6 +985,7 @@ def _get_ctx_caches(
self,
forcefield_settings: OpenMMSystemGeneratorFFSettings,
engine_settings: OpenMMEngineSettings,
use_dummy: bool = True,
) -> tuple[openmmtools.cache.ContextCache, openmmtools.cache.ContextCache]:
"""
Set the context caches based on the chosen platform
Expand All @@ -993,6 +994,8 @@ def _get_ctx_caches(
----------
forcefield_settings: OpenMMSystemGeneratorFFSettings
engine_settings : OpenMMEngineSettings
use_dummy: bool
Whether to use a dummy context cache

Returns
-------
Expand All @@ -1010,17 +1013,22 @@ def _get_ctx_caches(
restrict_cpu_count=restrict_cpu,
)

energy_context_cache = openmmtools.cache.ContextCache(
capacity=None,
time_to_live=None,
platform=platform,
)
if use_dummy:
energy_context_cache = openmmtools.cache.DummyContextCache(platform=platform)
sampler_context_cache = openmmtools.cache.DummyContextCache(platform=platform)

sampler_context_cache = openmmtools.cache.ContextCache(
capacity=None,
time_to_live=None,
platform=platform,
)
else:
energy_context_cache = openmmtools.cache.ContextCache(
capacity=None,
time_to_live=None,
platform=platform,
)

sampler_context_cache = openmmtools.cache.ContextCache(
capacity=None,
time_to_live=None,
platform=platform,
)

return energy_context_cache, sampler_context_cache

Expand Down Expand Up @@ -1315,7 +1323,9 @@ def run(
try:
# 5. Get context caches
energy_ctx_cache, sampler_ctx_cache = self._get_ctx_caches(
settings["forcefield_settings"], settings["engine_settings"]
settings["forcefield_settings"],
settings["engine_settings"],
use_dummy=True,
)

# 6. Get integrator
Expand Down
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