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This document is a guide for designing and running materials science and chemistry workflows using the Materials Project codebases (pymatgen, FireWorks, custodian, etc.) and NERSC resources. It is important to note that MPWorks is not intended to be a "general purpose" code at this time, and is mainly used internally by the Materials Project team. This guide will also cover those, but you will still need to learn the fundamentals and will still need a FireWorks database. There are also some example workflows in MPWorks that can be attempted with much less complication. Unfortunately, MPenv only works on a few systems such as NERSC and (soon) ALCF.
#FWSIM CUSTOM FIREWORK TUTORIAL INSTALL#
The easiest way to install all of this is to use (or modify) the MPenv code, which will install all the necessary dependencies of MPWorks, build the appropriate databases, and set the environment variables. Thus, in addition to the code you need to have several MongoDB databases and environment variables set.
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MPWorks is in essence a system of running calculations. This guide will try to explain the operation of the MPWorks system of running calculations. It is very powerful in that it is used for all the calculations performed for the Materials Project database however, it is also quite complicated and not completely flexible. MPWorks merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project.
![fwsim custom firework tutorial fwsim custom firework tutorial](https://i.ytimg.com/vi/RytmHoK8rHU/maxresdefault.jpg)
A newer and simpler version of MPWorks called atomate ( ) has been developed by some of the same developers of MPWorks. WARNING: MPWorks is no longer being developed.