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- 4 commits
- 18 files changed
- 2 contributors
Commits on Dec 12, 2022
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Make output directory when it didn't exist for workflow (#290)
- Workflow base class will now create output folder if it doesn't exist (see also alchemistry/flamel#24 ) - add test - update CHANGES
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Raise Exception when no file has been matched in ABFE workflow (#289)
- additional safety guards in ABFE workflow: raise ValueError if no matching files found - add test - update CHANGES
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* fix #207 * switch from pymbar 3 to pymbar 4 (minimal requirement pymbar>=4) * remove deprecated AutoMBAR * change estimators.MBAR kwarg method from "hybr" to "robust" * docs: note pymbar 4.x for 2.0 * update tests * Update CHANGES Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
Commits on Dec 13, 2022
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