{"repo":"materialsproject/atomate2","free":true,"listed":false,"github":"https://github.com/materialsproject/atomate2","clone":"git clone https://github.com/materialsproject/atomate2.git","description":"atomate2 is a library of computational materials science workflows","language":"Python","stars":340,"topics":["materials-science","high-throughput","automation","dft","vasp"],"license":null,"category":"workflow-automation","readme_excerpt":"atomate2 [Documentation][docs] [PyPI][pypi] [GitHub][github] Atomate2 is a free, open-source software for performing complex materials science workflows using simple Python functions. Features of atomate2 include - It is built on open-source libraries: [pymatgen], [custodian], [jobflow], and [jobflow-remote] or [FireWorks]. - A library of \"standard\" workflows to compute a wide variety of desired materials properties. - The ability scale from a single material, to 100 materials, or 100,000 materials. - Easy routes to modifying and chaining workflows together. - It can build large databases of output properties that you can query, analyze, and share in a systematic way. - It automatically keeps meticulous records of jobs, their directories, runtime parameters, and more. Workflows Some of the workflows available in atomate2 are: - electronic band structures - elastic, dielectric, and piezoelectric tensors - one-shot electron-phonon interactions - electronic transport using [AMSET] - phonons using [phonopy] - defect formation energy diagrams - [Lobster] bonding analysis with [lobsterpy] It is easy to customise and compose any of the above workflows. Quick start Workflows in atomate2 are written using the [jobflow] library. Workflows are generated using Maker objects which have a consistent API for modifying input settings and chaining workflows together. Below, we demonstrate how to run a band structure workflow (see the [documentation][RelaxBandStructure] for more details). In t","default_branch":null,"files":null,"tree":[],"storefront":"/r/materialsproject","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/materialsproject/atomate2/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}