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Specifying hybrid topology factory (htf) from input file #988

Merged
merged 13 commits into from
May 18, 2022
Merged

Specifying hybrid topology factory (htf) from input file #988

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ac677ee
Handling hybrid topology factor (htf) from input file
ijpulidos Apr 27, 2022
86fe7b6
Support for multisampler platform spec from YAML input file.
ijpulidos May 5, 2022
8614b8f
Validate endstate energies for different HTFs. Supports new REST htf.
ijpulidos May 5, 2022
8711b65
Handling specific REST HTF parameters.
ijpulidos May 6, 2022
d70674b
Using instances types instead of class name.
ijpulidos May 9, 2022
2fcf010
Making fah generator add new htf key. Should change in the future.
ijpulidos May 11, 2022
3aa4e80
Merge branch 'main' into htf-api-point
ijpulidos May 11, 2022
4bb6869
More informative error message
ijpulidos May 12, 2022
9335d03
Copying htf inside validate energies function.
ijpulidos May 12, 2022
48ed745
Merge branch 'main' into htf-api-point
ijpulidos May 12, 2022
f1d844b
No need to pickle htfs now.
ijpulidos May 12, 2022
f1b5469
Merge branch 'htf-api-point' of github.com:choderalab/perses into htf…
ijpulidos May 12, 2022
08bc9d3
Merge branch 'main' into htf-api-point
ijpulidos May 18, 2022
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Support for multisampler platform spec from YAML input file.
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@ijpulidos
ijpulidos committed May 5, 2022
commit 86fe7b6a120646f5601af1d94557132b652fe78a
8 changes: 6 additions & 2 deletions perses/app/setup_relative_calculation.py
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Original file line number Diff line number Diff line change
Expand Up @@ -312,6 +312,10 @@ def getSetupOptions(filename):
setup_options['hybrid_topology_factory'] = default_htf_class_name
_logger.info(f"\t 'hybrid_topology_factory' not specified: default to {default_htf_class_name}")

# Handling absence platform name input (backwards compatibility)
if 'platform' not in setup_options:
setup_options['platform'] = None # defaults to choosing best platform

os.makedirs(trajectory_directory, exist_ok=True)


Expand Down Expand Up @@ -659,7 +663,7 @@ def run_setup(setup_options, serialize_systems=True, build_samplers=True):
return {'topology_proposals': top_prop, 'hybrid_topology_factories': htf}

# get platform
platform = get_openmm_platform(platform_name=None)
platform = get_openmm_platform(platform_name=setup_options['platform'])
# Setup context caches for multistate samplers
energy_context_cache = cache.ContextCache(capacity=None, time_to_live=None, platform=platform)
sampler_context_cache = cache.ContextCache(capacity=None, time_to_live=None, platform=platform)
Expand Down Expand Up @@ -958,7 +962,7 @@ def _resume_run(setup_options):
from openmmtools.cache import ContextCache
from perses.samplers.multistate import HybridSAMSSampler, HybridRepexSampler
# get platform
platform = get_openmm_platform(platform_name=None)
platform = get_openmm_platform(platform_name=setup_options['platform'])
# Setup context caches for multistate samplers
energy_context_cache = ContextCache(capacity=None, time_to_live=None, platform=platform)
sampler_context_cache = ContextCache(capacity=None, time_to_live=None, platform=platform)
Expand Down