swMATH ID: 43829
Software Authors: Pietka, Isabel; Drautz, Ralf; Hammerschmidt, Thomas
Description: strucscan: A lightweight Python-based framework for high-throughput material simulation. strucscan provides a lightweight Python-based framework for high-throughput material simulation that loops over a specified list of input structures and computes a specified list of properties on compute clusters with a queueing system or on the local host. The property calculations are represented as a pipeline of successive, interdependent steps which can easily be adapted and extended. The data is stored in a human-readable data tree with flat hierarchy. strucscan performs a series of scalable and easily extendable pre-processing and post-processing steps and compiles the results in Python dictionaries for further evaluation. strucscan comes with interfaces to the VASP software package for ab-initio calculations. The VASP software itself is not included in this distribution.
Homepage: https://www.theoj.org/joss-papers/joss.04719/10.21105.joss.04719.pdf
Source Code:  https://github.com/ICAMS/strucscan
Dependencies: Python
Keywords: Python; material simulation; Journal of Open Source Software
Related Software: pyiron; Sun Grid Engine; pymatgen; Atomate; Slurm; FireWorks; AiiDA; ASR; VASP; Python
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