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JuDFTteam/masci-tools: Material science tools

Authors: Henning Janssen; Johannes Wasmer; Philipp Rüßmann; Jens Bröder; Anoop Chandran; Jonathan Chico; Vasily Tseplyaev; +4 Authors

JuDFTteam/masci-tools: Material science tools

Abstract

This is a collection of tools, common things used by packages of materials science. Feel free to contribute. Masci-tools, see CHANGELOG.md The code is hosted on GitHub at: https://github.com/JuDFTteam/masci-tools The documentation is hosted on https://masci-tools.readthedocs.io. Most functionality was developed for the use with the DFT codes developed at the Forschungszentrum Jülich (see http://judft.de, https://flapw.de and https://jukkr.fz-juelich.de for further information on the codes) and in the context of the AiiDA plugins for the Fleur program (https://github.com/JuDFTteam/aiida-fleur) and the KKR program (https://github.com/JuDFTteam/aiida-kkr). Installation pip install masci-tools Dependencies These python packages are needed: `lxml` `h5py` `deepdiff` `humanfriendly` `matplotlib` `seaborn` `ase` `pymatgen` `mendeleev` It should not depend on `aiida-core`! Layout of masci-tools `io`: Contains methods to write certain files `io.parsers`: Contains parsers of certain code output or input files `testing`: Contains utilities/fixtures for testing that can be useful outside the package `util`: Contains rather low-level utility `tools`: Contains rather high-level utility which is rather complete `vis`: Contain a collection of matplotlib/bokeh methods used for plotting common results from material science simulations, e.g. bandstructures, DOS, ... License: masci-tools is distributed under the terms and conditions of the MIT license which is specified in the `LICENSE.txt` file.

Keywords

python, materials science, electronic-structure, utility, https://www.wikidata.org/wiki/Q6786605, parsers, https://www.wikidata.org/wiki/Q5358432, physics, visualization

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