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Tools for Materials science. Vis contains wrapers of matplotlib functionality to visualalize common material science data. Plus wrapers of visualisation for aiida-fleur workflow nodes

Project description

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# 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 <>

The documentation is hosted on

Most functionality was developed for the use with the DFT codes developed at the Forschungszentrum Jülich (see <>, <> and <> 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: * pymatgen * ase * lxml * matplotlib * h5py

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
  • tests
    • auto tests of masci-tools functions
  • util
    • Contains rather low level utility
  • tools
    • Contains rather highlevel utility which is rather complete
  • vis
    • Contain a collection of matplotlib, pyplot, gnuplot methods used for ploting common results from material science simulations, e.g. bandsstructures, DOS, …

## License

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

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