Code

Speed up the MBAR calculation#357

Code

Merged

orbeckst merged 18 commits intoalchemistry:masteralchemistry/alchemlyb:masterfrom xiki-tempula:feat_fastMBARxiki-tempula/alchemlyb:feat_fastMBARCopy head branch name to clipboardMay 17, 2024

+73-10

Commits

Commits on May 15, 2024

• update

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• update

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• convergence

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• update

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• make it work with lower version

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• update toklen

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• update

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• Merge branch 'master' into feat_fastMBAR

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Commits on May 16, 2024

• Merge branch 'master' into feat_fastMBAR

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• fix comments

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• Merge branch 'feat_fastMBAR' of https://github.com/xiki-tempula/alchemlyb into feat_fastMBAR

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• update

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Commits on May 17, 2024

• Update src/alchemlyb/estimators/mbar_.py

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• Update CHANGES

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• Update src/alchemlyb/estimators/mbar_.py

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• Update src/alchemlyb/estimators/mbar_.py

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• Update CHANGES

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• add new test

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