jherasdo / FireWorks-Atomate-Tutorial

FireWorks and Atomate Tutorial

FireWorks/Atomate Tutorial

⚠️ WARNING: This tutorial does not provide any licensed code or file.

Introduction

FireWorks is a free, open-source code for defining, managing, and executing scientific workflows. It can be used to automate calculations over arbitrary computing resources, including those that have a queueing system.

Atomate makes it possible to perform complex materials science computations using very straightforward statements.

Pymatgen is a robust, open-source Python library for materials analysis.

Content

• fireworks_tutorial.ipynb: Basic introduction to FireWorks with simple examples from their documentation.

• fireworks_tutorial_vasp.ipynb: FireWorks/Atomate tutorial for materials science (VASP).

• fireworks_tutorial_fakevasp.ipynb: Same tutorial but using RunFakeVasp (FireTask) instead of VASP code.

• src/analysis.py: Custome analysis firetasks (e.g PlotEncutCalib, FitEOSTask, etc.)

• src/dft_settings.py: General DFT settings for the tutorial.

• src/reference_dirs.py: Directories for FakeVasp and custome Fireworks OptimizeFakeFW and TransmutterFakeFW.

Citation

There is no citation! Feel free to fork (:fork_and_knife:) and leave a start (:star:)