README.rst

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).

Developmental version

The bleeding edge developmental version is at the custodian's Github repo. 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.

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.