Tools for Materials science. Vis contains wrappers of matplotlib functionality to visualize common material science data. Plus wrappers of visualisation for aiida-fleur workflow nodes
Project description
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
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.
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Hashes for masci_tools-0.6.2-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | e474207f23f12221dc815b0da484325d973d571e6493e3ac7ed56732c18fb404 |
|
MD5 | 6ad485b18663fc84af6e109a21a170fe |
|
BLAKE2b-256 | 79e64c6b18a6a681235f49c41b421a8c273ea0567ff0b9da727cb447101ed41d |