{ "info": { "author": "materials virtual lab", "author_email": "ongsp@eng.ucsd.edu", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Science/Research", "License :: OSI Approved :: BSD License", "Operating System :: OS Independent", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.3", "Programming Language :: Python :: 3.4", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Scientific/Engineering :: Information Analysis", "Topic :: Scientific/Engineering :: Physics", "Topic :: Software Development :: Libraries :: Python Modules" ], "description": "Pymatgen-diffusion\n==================\n\nThis is an add-on to pymatgen for diffusion analysis that is developed\nby the Materials Virtual Lab. Note that it relies on pymatgen for structural \nmanipulations, file io, and preliminary analyses. In particular, pymatgen's \nDiffusionAnalyzer is used heavily. The purpose of this add-on\nis to provide other diffusion analyses, using trajectories extracted using the\nDiffusionAnalyzer class. \n\nThis is, and will always be, a scientific work in progress. Pls check back \nfor more details.\n\nFeatures (non-exhaustive!)\n==========================\n\n1. Van-Hove analysis\n2. Probability density\n3. Clustering (e.g., k-means with periodic boundary conditions).\n4. Migration path finding and IDPP.\n\nCiting\n======\n\nIf you use pymatgen-diffusion in your research, please cite the following\nwork::\n\n Deng, Z.; Zhu, Z.; Chu, I.-H.; Ong, S. P. Data-Driven First-Principles \n Methods for the Study and Design of Alkali Superionic Conductors, \n Chem. Mater., 2016, acs.chemmater.6b02648, doi:10.1021/acs.chemmater.6b02648.\n\nYou should also include the following citation for the pymatgen core package\ngiven that it forms the basis for most of the analyses::\n\n Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Geoffroy Hautier,\n Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent Chevrier, Kristin A.\n Persson, Gerbrand Ceder. *Python Materials Genomics (pymatgen) : A Robust,\n Open-Source Python Library for Materials Analysis.* Computational\n Materials Science, 2013, 68, 314-319. doi:10.1016/j.commatsci.2012.10.028.\n\nIn addtion, some of the analyses may also have relevant publications that\nyou should cite. Please consult the documentation of each module.\n\nContributing\n============\n\nWe welcome contributions in all forms. 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