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All Projects → JuDFTteam → masci-tools

JuDFTteam / masci-tools

Licence: MIT license
Tools, utility, parsers useful in daily material science work

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python
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Labels

visualizationutilityparsingphysicsmaterials-sciencematerials-informaticselectronic-structure

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MIT license GitHub version PyPI version PyPI pyversion Conda Version Build status Coverage Status Documentation Status DOI

masci-tools

This is a collection of tools, common things used by packages of material science.

Feel free to contribute.

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 code and the KKR code.

Installation

pip install masci-tools

Dependencies

These python packages are needed:

  • lxml
  • h5py
  • deepdiff
  • humanfriendly
  • matplotlib
  • seaborn
  • ase
  • pymatgen
  • mendeleev
  • click
  • click-completion
  • PyYAML
  • tabulate

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
    • Contains a collection of matplotlib/bokeh methods used for plotting common results from material science simulations, e.g. bandstructures, DOS, ...
  • cmdline
    • Contains a small click command line interface exposing some parts of the library

License

masci-tools is distributed under the terms and conditions of the MIT license which is specified in the LICENSE.txt file.

Note that the project description data, including the texts, logos, images, and/or trademarks, for each open source project belongs to its rightful owner. If you wish to add or remove any projects, please contact us at [email protected].