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Update to v0.7.0
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atomate/__init__.py

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__version__ = "0.6.9"
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atomate Changelog
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=================
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**v0.7.0**
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* change default behavior when a run looks OK but is unconverged (A. Jain)
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* Some test and code cleanups (S. Dwaraknath, J. Montoya)
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* update to FW names when no structure provided (S. Dwaraknath)
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* remove boltons dependency (A. Faghaninia)
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* fix max_force check for selective dynamics (J. Montoya)
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**v0.6.9**
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<li class="nav-item nav-item-0"><a href="index.html">atomate 0.7.0 documentation</a> &#187;</li>
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