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Add support for Langevin_BAOAB in wfl.generate.md
- #362
#362
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bernstei
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libAtoms/workflow:main
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libAtoms/workflow:MD_Langevin_BAOAB
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Sep 3, 2025
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Add support for Langevin_BAOAB in wfl.generate.md
#362
bernstei
merged 11 commits into
main
libAtoms/workflow:main
from
MD_Langevin_BAOAB
libAtoms/workflow:MD_Langevin_BAOAB
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Commits on Sep 2, 2025
Support Langevin_BAOAB in generate.md, no tests yet
bernstei
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Add test for MD NPT
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bump version
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CI test with gitlab version, since pypi version is broken for writing extxyz from ConfigSet
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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
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Commits on Sep 3, 2025
fix skipif
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refactor MD so that any kwargs can be overridden per-config
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add wfl.generate.md.utils
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fix handling of default logger_kwargs
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flake8 typo
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comments in CI pytests
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