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Update doc for custodian.

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1 parent a1c4367 commit d383aae54754a2dd6a77b158c216b87aee20fdd4 @shyuep shyuep committed Aug 29, 2013
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@@ -15,7 +15,11 @@ The specific use case for custodian is for long running jobs, with potentially
random errors. For example, there may be a script that takes several days to
run on a server, with a 1% chance of some IO error causing the job to fail.
Using custodian, one can develop a mechanism to gracefully recover from the
-error, and potentially restart the job if necessary.
+error, and restart the job with modified parameters if necessary.
+
+The current version of Custodian also comes with two sub-packages for error
+handling for Vienna Ab Initio Simulation Package (VASP) and NwChem
+calculations.
Getting custodian
=================
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@@ -13,7 +13,11 @@ The specific use case for custodian is for long running jobs, with potentially
random errors. For example, there may be a script that takes several days to
run on a server, with a 1% chance of some IO error causing the job to fail.
Using custodian, one can develop a mechanism to gracefully recover from the
-error, and potentially restart the job if necessary.
+error, and restart the job with modified parameters if necessary.
+
+The current version of Custodian also comes with two sub-packages for error
+handling for Vienna Ab Initio Simulation Package (VASP) and NwChem
+calculations.
Change log
==========
@@ -69,8 +73,8 @@ Optional dependencies
Optional libraries that are required if you need certain features:
-1. Python Materials Genomics (`pymatgen`_) 2.6.2+: To use the plugin for VASP.
- Please install using::
+1. Python Materials Genomics (`pymatgen`_) 2.6.2+: To use the plugin for
+ VASP and NwChem. Please install using::
pip install pymatgen
@@ -92,7 +96,7 @@ presented in the figure below.
Overview of the Custodian workflow.
-The Custodian class takes in two general inputs - a **sequence of Jobs** and
+The Custodian class takes in two general inputs - a **list of Jobs** and
a **list of ErrorHandlers**. **Jobs** should be subclasses of the
:class:`custodian.custodian.Job` abstract base class and **ErrorHandlers**
should be subclasses of the :class:`custodian.custodian.ErrorHandler` abstract
@@ -312,6 +316,12 @@ Using custodian, you can even setup potentially indefinite jobs,
e.g. kpoints convergence jobs with a target energy convergence. Please see the
converge_kpoints script in the scripts for an example.
+.. versionadded:: 0.4.3
+
+ A new package for dealing with NwChem calculations has been added.
+ NwChem is an open-source code for performing computational chemistry
+ calculations.
+
API/Reference Docs
==================
@@ -65,7 +65,10 @@
random errors. For example, there may be a script that takes several days to
run on a server, with a 1% chance of some IO error causing the job to fail.
Using custodian, one can develop a mechanism to gracefully recover from the
-error, and potentially restart the job if necessary.</p>
+error, and restart the job with modified parameters if necessary.</p>
+<p>The current version of Custodian also comes with two sub-packages for error
+handling for Vienna Ab Initio Simulation Package (VASP) and NwChem
+calculations.</p>
<div class="section" id="change-log">
<h1>Change log<a class="headerlink" href="#change-log" title="Permalink to this headline">¶</a></h1>
<div class="section" id="id1">
@@ -112,8 +115,8 @@
<h2>Optional dependencies<a class="headerlink" href="#optional-dependencies" title="Permalink to this headline">¶</a></h2>
<p>Optional libraries that are required if you need certain features:</p>
<ol class="arabic">
-<li><p class="first">Python Materials Genomics (<a class="reference external" href="https://pypi.python.org/pypi/pymatgen">pymatgen</a>) 2.6.2+: To use the plugin for VASP.
-Please install using:</p>
+<li><p class="first">Python Materials Genomics (<a class="reference external" href="https://pypi.python.org/pypi/pymatgen">pymatgen</a>) 2.6.2+: To use the plugin for
+VASP and NwChem. Please install using:</p>
<div class="highlight-python"><pre>pip install pymatgen</pre>
</div>
<p>For more information, please consult <a class="reference external" href="http://pymatgen.org">pymatgen&#8217;s documentation</a>.</p>
@@ -132,7 +135,7 @@
<a class="reference internal image-reference" href="_images/Custodian.png"><img alt="Custodian workflow" src="_images/Custodian.png" style="width: 500px;" /></a>
<p class="caption">Overview of the Custodian workflow.</p>
</div>
-<p>The Custodian class takes in two general inputs - a <strong>sequence of Jobs</strong> and
+<p>The Custodian class takes in two general inputs - a <strong>list of Jobs</strong> and
a <strong>list of ErrorHandlers</strong>. <strong>Jobs</strong> should be subclasses of the
<a class="reference internal" href="custodian.html#custodian.custodian.Job" title="custodian.custodian.Job"><tt class="xref py py-class docutils literal"><span class="pre">custodian.custodian.Job</span></tt></a> abstract base class and <strong>ErrorHandlers</strong>
should be subclasses of the <a class="reference internal" href="custodian.html#custodian.custodian.ErrorHandler" title="custodian.custodian.ErrorHandler"><tt class="xref py py-class docutils literal"><span class="pre">custodian.custodian.ErrorHandler</span></tt></a> abstract
@@ -333,6 +336,11 @@
<p>Using custodian, you can even setup potentially indefinite jobs,
e.g. kpoints convergence jobs with a target energy convergence. Please see the
converge_kpoints script in the scripts for an example.</p>
+<div class="versionadded">
+<p><span>New in version 0.4.3: </span>A new package for dealing with NwChem calculations has been added.
+NwChem is an open-source code for performing computational chemistry
+calculations.</p>
+</div>
</div>
</div>
<div class="section" id="api-reference-docs">
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@@ -13,7 +13,11 @@ The specific use case for custodian is for long running jobs, with potentially
random errors. For example, there may be a script that takes several days to
run on a server, with a 1% chance of some IO error causing the job to fail.
Using custodian, one can develop a mechanism to gracefully recover from the
-error, and potentially restart the job if necessary.
+error, and restart the job with modified parameters if necessary.
+
+The current version of Custodian also comes with two sub-packages for error
+handling for Vienna Ab Initio Simulation Package (VASP) and NwChem
+calculations.
Change log
==========
@@ -70,8 +74,7 @@ Optional dependencies
Optional libraries that are required if you need certain features:
1. Python Materials Genomics (`pymatgen`_) 2.6.2+: To use the plugin for
- VASP and NwChem.
- Please install using::
+ VASP and NwChem. Please install using::
pip install pymatgen
@@ -93,7 +96,7 @@ presented in the figure below.
Overview of the Custodian workflow.
-The Custodian class takes in two general inputs - a **sequence of Jobs** and
+The Custodian class takes in two general inputs - a **list of Jobs** and
a **list of ErrorHandlers**. **Jobs** should be subclasses of the
:class:`custodian.custodian.Job` abstract base class and **ErrorHandlers**
should be subclasses of the :class:`custodian.custodian.ErrorHandler` abstract
@@ -313,6 +316,12 @@ Using custodian, you can even setup potentially indefinite jobs,
e.g. kpoints convergence jobs with a target energy convergence. Please see the
converge_kpoints script in the scripts for an example.
+.. versionadded:: 0.4.3
+
+ A new package for dealing with NwChem calculations has been added.
+ NwChem is an open-source code for performing computational chemistry
+ calculations.
+
API/Reference Docs
==================

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