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return partial convergence analysis if mbar fails for individual fraction
- #1984
#1984
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IAlibay
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aqemia-benedict-tan:main
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Jul 16, 2026
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return partial convergence analysis if mbar fails for individual fraction
#1984
IAlibay
merged 18 commits into
OpenFreeEnergy:main
OpenFreeEnergy/openfe:main
from
aqemia-benedict-tan:main
aqemia-benedict-tan/openfe:main
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Commits on Jun 2, 2026
store partial convergence analysis if mbar fails for individual fraction
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Refactor forwards/reverse estimates with helper function
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Add tests for MBAR failure returning individual NaN during convergence analysis
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mypy can't follow openff.units/pint's Quantity typing
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ruff needs double spacing
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Commits on Jun 11, 2026
Update to raise NaN for both directions even if only one fails
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update tests for returning NaN in both directions for a given fraction where MBAR fails
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add units for helper function
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return None if final MBAR estimate for fraction=1.0 errors
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add Benedict to authors
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updated forwards and reverse convergence analysis
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Commits on Jun 12, 2026
Merge branch 'main' into main
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remove dead try/except from get_forward_and_reverse_analysis
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set stacklevel=2 in warning
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Commits on Jun 25, 2026
Merge branch 'OpenFreeEnergy:main' into main
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Commits on Jun 29, 2026
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Update src/openfe/protocols/openmm_utils/multistate_analysis.py
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