Introduction

This is an add-on to pymatgen for diffusion analysis that is developed by the Materials Virtual Lab. Note that it relies on pymatgen for structural manipulations, file io, and preliminary analyses. In particular, pymatgen’s DiffusionAnalyzer is used heavily. The purpose of this add-on is to provide other diffusion analyses, using trajectories extracted using the DiffusionAnalyzer class.

This is, and will always be, a scientific work in progress. Pls check back for more details.

Change Log

Change log

Citing

If you use this package, please consider citing the relevant publications documented in each analysis.

Contributing

We welcome contributions in all forms. If you’d like to contribute, please fork this repository, make changes and send us a pull request!

Acknowledgements

This code is funded by the National Science Foundation’s Designing Materials to Revolutionize and Engineer our Future (DMREF) program under Grant No. 1436976.

License

Pymatgen is released under the MIT License. The terms of the license are as follows:

Copyright (c) 2015, Regents of the University of California
All rights reserved.

Redistribution and use in source and binary forms, with or without modification,
are permitted provided that the following conditions are met:

1. Redistributions of source code must retain the above copyright notice, this
   list of conditions and the following disclaimer.

2. Redistributions in binary form must reproduce the above copyright notice,
   this list of conditions and the following disclaimer in the documentation
   and/or other materials provided with the distribution.

3. Neither the name of the copyright holder nor the names of its contributors
   may be used to endorse or promote products derived from this software
   without specific prior written permission.

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
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