A simple JIT job management framework in Python.
Project description
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 custodian
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 custodian 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
Custodian requires Python 2.7+. There are no other required dependencies.
Optional dependencies
Optional libraries that are required if you need certain features:
pymatgen 2.5+: To use the plugin for VASP.
nose - For complete unittesting.
Basic usage
The main class in the workflow is known as Custodian, which manages a series of jobs with a list of error handlers. To use custodian, you need to implement concrete implementation of the abstract base classes custodian.custodian.Job and custodian.custodian.ErrorHandler. Specific examples of this for electronic structure calculations based on the Vienna Ab Initio Simulation Package (VASP) are implemented in the custodian.vasp package.
A simple example of a script using Custodian to run a two-relaxation VASP job is as follows:
from custodian.custodian import Custodian
from custodian.vasp.handlers import VaspErrorHandler, UnconvergedErrorHandler
from custodian.vasp.jobs import VaspJob
handlers = [VaspErrorHandler(), UnconvergedErrorHandler(),
PoscarErrorHandler()]
jobs = VaspJob.aflow_style_run(["mpirun", "/share/apps/bin/pvasp.5.2.11"])
c = Custodian(handlers, jobs, max_errors=10)
c.run()Release history Release notifications | RSS feed
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