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Update to v0.7.8
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atomate/__init__.py

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__version__ = "0.7.7"
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__version__ = "0.7.8"
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atomate.qchem.firetasks package
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===============================
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Subpackages
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-----------
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.. toctree::
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atomate.qchem.firetasks.tests
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Submodules
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----------
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atomate.qchem.firetasks.write\_inputs module
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--------------------------------------------
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.. automodule:: atomate.qchem.firetasks.write_inputs
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:members:
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:undoc-members:
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:show-inheritance:
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Module contents
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---------------
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.. automodule:: atomate.qchem.firetasks
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:members:
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:undoc-members:
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:show-inheritance:
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atomate.qchem.firetasks.tests package
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=====================================
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Submodules
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----------
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atomate.qchem.firetasks.tests.test\_write\_inputs module
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--------------------------------------------------------
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.. automodule:: atomate.qchem.firetasks.tests.test_write_inputs
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:members:
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:undoc-members:
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:show-inheritance:
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Module contents
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---------------
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.. automodule:: atomate.qchem.firetasks.tests
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:members:
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:undoc-members:
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:show-inheritance:
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atomate.qchem package
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=====================
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Subpackages
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-----------
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.. toctree::
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atomate.qchem.firetasks
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Module contents
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---------------
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.. automodule:: atomate.qchem
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:members:
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:undoc-members:
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:show-inheritance:

docs/_sources/atomate.rst.txt

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atomate.common
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atomate.feff
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atomate.lammps
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atomate.qchem
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atomate.utils
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atomate.vasp
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docs/_sources/changelog.rst.txt

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atomate Changelog
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=================
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**v0.7.8**
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* some QChem tasks and workflows (B. Wood)
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* add full HSE band structure workflow (A. Jain)
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**v0.7.7**
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* allow list of ErrorHandler in RunVaspCustodian (A. Jain)

docs/_static/documentation_options.js

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var DOCUMENTATION_OPTIONS = {
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URL_ROOT: '',
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VERSION: '0.7.7',
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VERSION: '0.7.8',
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LANGUAGE: 'None',
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COLLAPSE_INDEX: false,
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FILE_SUFFIX: '.html',

docs/atomate.common.firetasks.html

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<head>
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<meta http-equiv="X-UA-Compatible" content="IE=Edge" />
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<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
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<title>atomate.common.firetasks package &#8212; atomate 0.7.7 documentation</title>
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<title>atomate.common.firetasks package &#8212; atomate 0.7.8 documentation</title>
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<link rel="stylesheet" href="_static/nature.css" type="text/css" />
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<script type="text/javascript" src="_static/documentation_options.js"></script>
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<a href="py-modindex.html" title="Python Module Index"
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>modules</a> |</li>
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<li class="nav-item nav-item-0"><a href="index.html">atomate 0.7.7 documentation</a> &#187;</li>
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<li class="nav-item nav-item-0"><a href="index.html">atomate 0.7.8 documentation</a> &#187;</li>
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</div>
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<li class="nav-item nav-item-0"><a href="index.html">atomate 0.7.8 documentation</a> &#187;</li>
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docs/atomate.common.firetasks.tests.html

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<li class="nav-item nav-item-0"><a href="index.html">atomate 0.7.7 documentation</a> &#187;</li>
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<li class="nav-item nav-item-0"><a href="index.html">atomate 0.7.8 documentation</a> &#187;</li>
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<li class="nav-item nav-item-0"><a href="index.html">atomate 0.7.8 documentation</a> &#187;</li>
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docs/atomate.common.html

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<title>atomate.common package &#8212; atomate 0.7.7 documentation</title>
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<title>atomate.common package &#8212; atomate 0.7.8 documentation</title>
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<link rel="stylesheet" href="_static/nature.css" type="text/css" />
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<li class="nav-item nav-item-0"><a href="index.html">atomate 0.7.7 documentation</a> &#187;</li>
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<li class="nav-item nav-item-0"><a href="index.html">atomate 0.7.8 documentation</a> &#187;</li>
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