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 <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](https://github.com/JuDFTteam/aiida-fleur) and the [KKR code](https://github.com/JuDFTteam/aiida-kkr).
## 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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