Atomate swMATH ID: 32763 Software Authors: Kiran Mathew, Joseph H. Montoya, Alireza Faghaninia, Shyam Dwarakanath, Muratahan Aykol, Hanmei Tang, Iek heng Chu, Tess Smidt, Brandon Bocklund, Matthew Horton, John Dagdelen, Brandon Wood, Zi Kui Liu, Jeffrey Neaton, Shyue Ping Ong, Kristin Persson, Anubhav Jain Description: Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows. We introduce atomate, an open-source Python framework for computational materials science simulation, analysis, and design with an emphasis on automation and extensibility. Built on top of open source Python packages already in use by the materials community such as pymatgen, FireWorks, and custodian, atomate provides well-tested workflow templates to compute various materials properties such as electronic bandstructure, elastic properties, and piezoelectric, dielectric, and ferroelectric properties. Atomate also enables the computational characterization of materials by providing workflows that calculate X-ray absorption (XAS), Electron energy loss (EELS) and Raman spectra. One of the major features of atomate is that it provides both fully functional workflows as well as reusable components that enable one to compose complex materials science workflows that use a diverse set of computational tools. Additionally, atomate creates output databases that organize the results from individual calculations and contains a builder framework that creates summary reports for each computed material based on multiple simulations. Homepage: https://www.sciencedirect.com/science/article/abs/pii/S0927025617303919 Dependencies: Python Related Software: Python; pymatgen; ASE; FireWorks; AiiDA; ASR; AFLOW; SciPy; strucscan; pyiron; Sun Grid Engine; Slurm; VASP; Simmate; Prefect; MPContrib; EMMET; NOMAD; JARVIS; Dask Cited in: 0 Publications