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More scaffolding setup.

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1 parent e1d1cf6 commit baed667b3e869630909a2964cc495345a986b0fa Shyue Ping Ong committed Feb 4, 2013
Showing with 679 additions and 20 deletions.
  1. +19 −0 LICENSE
  2. +59 −3 README.rst
  3. +3 −0 custodian/__init__.py
  4. +0 −17 custodian/vasp/jobs.py
  5. +515 −0 distribute_setup.py
  6. 0 requirements.txt
  7. +36 −0 scripts/aflow_run.py
  8. +7 −0 setup.cfg
  9. +40 −0 setup.py
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@@ -0,0 +1,19 @@
+The MIT License (MIT)
+Copyright (c) 2011-2012 MIT & LBNL
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of
+this software and associated documentation files (the "Software"), to deal in
+the Software without restriction, including without limitation the rights to
+use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of
+the Software, and to permit persons to whom the Software is furnished to do so,
+subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS
+FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR
+COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER
+IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN
+CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
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@@ -1,4 +1,60 @@
-custodian
-=========
+Custodian is a simple, robust and flexible just-in-time job management
+framework written in Python. Using custodian, you can create wrappers that
+perform error checking, job management and error recovery. It has a simple
+plugin framework that allows you to develop specific job management workflows
+for different applications.
+
+Custodian is now in an very early alpha. Use with care.
+
+Getting pymatgen
+================
+
+Stable version
+--------------
+
+The version at the Python Package Index (PyPI) is always the latest stable
+release that will be hopefully, be relatively bug-free. The easiest way to
+install pymatgen on any system is to use easy_install or pip, as follows::
+
+ easy_install custodian
+
+or::
+
+ pip install custodian
+
+Some plugins (e.g., vasp management) require additional setup (please see
+`custodian's documentation <http://packages.python.org/custodian>`_).
+
+Developmental version
+---------------------
+
+The bleeding edge developmental version is at the custodian's `Github repo
+<https://github.com/materialsproject/custodian>`_. The developmental
+version is likely to be more buggy, but may contain new features. The
+Github version include test files as well for complete unit testing. After
+cloning the source, you can type::
+
+ python setup.py install
+
+or to install the package in developmental mode::
+
+ python setup.py develop
+
+Requirements
+============
+
+All required dependencies should be automatically taken care of if you
+install pymatgen using easy_install or pip. Otherwise, these packages should
+be available on `PyPI <http://pypi.python.org>`_.
+
+1. Python 2.7+ required. New default modules such as json are used, as well as
+ new unittest features in Python 2.7.
+
+Optional dependencies
+---------------------
+
+Optional libraries that are required if you need certain features:
+
+1. pymatgen 2.4.3+: To use the plugin for VASP.
+2. nose - For complete unittesting.
-A simple JIT job management framework in Python
@@ -0,0 +1,3 @@
+__author__ = "Shyue Ping Ong"
+__date__ = "Jan 27 2013"
+__version__ = "0.1.0a"
@@ -98,20 +98,3 @@ def postprocess(self):
def name(self):
return "Second relaxation Vasp Job"
-
-def aflow_run():
- #An example of an aflow run.
- from pymatpro.custodian.handlers import IncarErrorHandler,\
- KpointsErrorHandler, UnconvergedErrorHandler
- from pymatpro.custodian.jobs import BasicVaspJob, SecondRelaxationVaspJob
- import logging
- FORMAT = '%(asctime)s %(message)s'
- logging.basicConfig(format=FORMAT, level=logging.INFO, filename="run.log")
- handlers = [IncarErrorHandler(), KpointsErrorHandler(),
- UnconvergedErrorHandler()]
- jobs = [BasicVaspJob(), SecondRelaxationVaspJob()]
- c = Custodian(handlers, jobs, max_errors=10)
- c.run()
-
-if __name__ == "__main__":
- aflow_run()
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