Metadata-Version: 1.2
Name: pymatgen-analysis-diffusion
Version: 2021.3.6
Summary: Add-on to pymatgen for diffusion analysis.
Home-page: https://github.com/materialsvirtuallab/pymatgen-diffusion/
Author: materials virtual lab
Author-email: ongsp@eng.ucsd.edu
Maintainer: materials virtual lab
License: BSD
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        Pymatgen-diffusion
        ==================
        
        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.
        
        This is, and will always be, a scientific work in progress. Pls check back 
        for more details.
        
        Major Update (v2021.3.5)
        ========================
        
        pymatgen-diffusion is now released as a namespace package `pymatgen-analysis-diffusion` on PyPI. It should be
        imported via `pymatgen.analysis.diffusion` instead `pymatgen_diffusion`.
        
        Features (non-exhaustive!)
        ==========================
        
        1. Van-Hove analysis
        2. Probability density
        3. Clustering (e.g., k-means with periodic boundary conditions).
        4. Migration path finding and IDPP.
        
        Citing
        ======
        
        If you use pymatgen-diffusion in your research, please cite the following
        work::
        
            Deng, Z.; Zhu, Z.; Chu, I.-H.; Ong, S. P. Data-Driven First-Principles 
            Methods for the Study and Design of Alkali Superionic Conductors, 
            Chem. Mater., 2016, acs.chemmater.6b02648, doi:10.1021/acs.chemmater.6b02648.
        
        You should also include the following citation for the pymatgen core package
        given that it forms the basis for most of the analyses::
        
            Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Geoffroy Hautier,
            Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent Chevrier, Kristin A.
            Persson, Gerbrand Ceder. *Python Materials Genomics (pymatgen) : A Robust,
            Open-Source Python Library for Materials Analysis.* Computational
            Materials Science, 2013, 68, 314-319. doi:10.1016/j.commatsci.2012.10.028.
            
        In addtion, some of the analyses may also have relevant publications that
        you should cite. Please consult the documentation of each module.
        
        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
        ================
        
        We gratefully acknowledge funding from the following agencies for the
        development of this code:
        
        1. US National Science Foundation’s Designing Materials to Revolutionize and
           Engineer our Future (DMREF) program under Grant No. 1436976 for the AIMD
           analysis package.
        2. US Department of Energy, Oﬃce of Science, Basic Energy Sciences under
           Award No. DE-SC0012118 for the NEB analysis package.
        
Keywords: VASP,diffusion,molecular dynamics,MD
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
