Enable per config md temperature and pressure #346
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… using atoms.info['WFL_MD_TEMPERATURE'] and _PRESSURE
…g. np.float64 failed with previous isinstance(float) check
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could use a pytest |
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refactor
wfl.generate.md.mdto allow for per-config temperature and pressure fromAtoms.infofieldsWFL_MD_TEMPERATUREand..._PRESSURE