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libAtoms / workflow Public

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Enable per config md temperature and pressure#346

Merged

bernstei merged 4 commits intomainlibAtoms/workflow:mainfrom per_config_MD_templibAtoms/workflow:per_config_MD_tempCopy head branch name to clipboard

Oct 24, 2024

+75-34

Conversation Commits4 (4)Checks Files changed

Commits

Commits on Oct 24, 2024

refactor md to allow for per-config temperature and pressure settings using atoms.info['WFL_MD_TEMPERATURE'] and _PRESSURE
bernstei
committed
mention MD per-config temperature and pressure in docstring
bernstei
committed
Fix detection of scalar temperature to work with any scalar, since e.g. np.float64 failed with previous isinstance(float) check
bernstei
committed
Add test for per-config T in MD
bernstei
committed

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