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Set PyMBAR solver to "robust" and use PyMBAR4 #871

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Set PyMBAR solver to "robust" and use PyMBAR4 #871

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5529f19
Set solver to robust
hannahbaumann Jun 17, 2024
39541cf
Use PyMBAR >= 4.0
hannahbaumann Jun 17, 2024
4b2c4ed
Reset env name
hannahbaumann Jun 17, 2024
d2f97c6
Fix Pep8 issue
hannahbaumann Jun 17, 2024
9afc39b
Pin perses to see if that resolves CI failure
hannahbaumann Jun 17, 2024
a92d517
Reverse perses env change
hannahbaumann Jun 17, 2024
30b32e2
Merge branch 'main' into pymbar4_fix
IAlibay Jul 4, 2024
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2 changes: 1 addition & 1 deletion environment.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -37,7 +37,7 @@ dependencies:
- tqdm
- pygraphviz
# Issue #443
- pymbar<4.0
- pymbar>=4.0
# docs
- autodoc-pydantic<2.0
- pydata-sphinx-theme
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4 changes: 3 additions & 1 deletion openfe/protocols/openmm_utils/multistate_analysis.py
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Expand Up @@ -43,7 +43,9 @@ class MultistateEquilFEAnalysis:
def __init__(self, reporter: multistate.MultiStateReporter,
sampling_method: str, result_units: unit.Quantity,
forward_reverse_samples: int = 10):
self.analyzer = multistate.MultiStateSamplerAnalyzer(reporter)
self.analyzer = multistate.MultiStateSamplerAnalyzer(
reporter,
analysis_kwargs={"solver_protocol": "robust"})
self.units = result_units

if sampling_method.lower() not in ['repex', 'sams', 'independent']:
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