Package: custodian
Custodian is a simple, robust and flexible just-in-time (JIT) 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.Error recovery is an important aspect of manyhigh-throughputprojects that
generate data on a large scale. When you are running on the order of hundreds
of thousands of jobs, even an error-rate of 1% would mean thousands of errored
jobs that would be impossible to deal with on a case-by-case basis.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 restart the job with modified parameters if necessary.The current version of Custodian also comes with several sub-packages for error
handling for Vienna Ab Initio Simulation Package (VASP), NwChem, QChem, FEFF, Lobster and CP2K
calculations.Getting custodianStable versionThe version at the Python Package Index (PyPI) is always the latest stable release that will be hopefully, be
relatively bug-free. Install as follows:pipinstallcustodianSome plugins (e.g., VASP management) require additional setup (please seepymatgen docs).Developmental versionThe bleeding edge developmental version is at the custodian'sGithub 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 typepythonsetup.pyinstallor to install the package in developmental mode::pythonsetup.pydevelopRequirementsCustodian supports Python 3.8+. There are no other required dependencies. However, if you wish to use many of the
built-in error handlers and Jobs for VASP, NWChem, QChem, etc., you will likely need pymatgen to be installed as well.UsagePlease refer to the officialcustodian docsfor details on how to use
custodian.How to cite custodianIf you use custodian in your research, especially the VASP component, please
consider citing the following work:Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Geoffroy Hautier,
Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent Chevrier, Kristin A.
Persson, Gerbrand Ceder. *Python Materials Genomics (pymatgen) : A Robust,
Open-Source Python Library for Materials Analysis.* Computational
Materials Science, 2013, 68, 314-319. doi:10.1016/j.commatsci.2012.10.028LicenseCustodian is released under the MIT License. The terms of the license are as
follows:The MIT License (MIT)
Copyright (c) 2011-2012 MIT & LBNL

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