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Add support for Langevin_BAOAB in wfl.generate.md#362

Merged

bernstei merged 11 commits intomainlibAtoms/workflow:mainfrom

MD_Langevin_BAOABlibAtoms/workflow:MD_Langevin_BAOABCopy head branch name to clipboard

Sep 3, 2025

Conversation Commits11 (11)Checks Files changed

Merged

Add support for Langevin_BAOAB in wfl.generate.md#362
bernstei merged 11 commits intomainfrom
MD_Langevin_BAOAB

Commits

Commits on Sep 2, 2025

Support Langevin_BAOAB in generate.md, no tests yet
bernstei
committed
Add test for MD NPT
bernstei
committed
bump version
bernstei
committed
CI test with gitlab version, since pypi version is broken for writing extxyz from ConfigSet
bernstei
committed
Try to go back to pre ASE 3.25, to avoid recent breaking changes such as extxyz writing of constraints and lack of converged() method for optimizers
bernstei
committed

Commits on Sep 3, 2025

fix skipif
bernstei
committed
refactor MD so that any kwargs can be overridden per-config
bernstei
committed
add wfl.generate.md.utils
bernstei
committed
fix handling of default logger_kwargs
bernstei
committed
flake8 typo
bernstei
committed
comments in CI pytests
bernstei
committed

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