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        "author": "Wiley S Morgan",
        "author_email": "wiley.s.morgan@gmail.com",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 5 - Production/Stable",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: MIT License",
            "Natural Language :: English",
            "Operating System :: MacOS",
            "Programming Language :: Python",
            "Programming Language :: Python :: 2",
            "Programming Language :: Python :: 2.7",
            "Programming Language :: Python :: 3",
            "Programming Language :: Python :: 3.4",
            "Topic :: Scientific/Engineering :: Physics"
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        "description": "|PyPI| |Build Status|\\ |codecov|\\ |Code Issues|\n\nphonon-enumeration\n==================\n\nThis code is used to enumerate all the derivative structures of a system\nwithin a crystalographic system within specified concentration and cell\nsize ranges. The code uses a newly developed group theoretic approach\nthat is extremely efficient and can include the enumeration of\ndisplacement directions, or arrow directions, within a system.\n\nFull API Documentation available at: `github\npages <https://wsmorgan.github.io/phenum/>`__.\n\nInstalling the code\n-------------------\n\nTo install the code use the following command in the phonon-enumeration\ndirectory:\n\n::\n\n    pip intsall phenum\n\nAlternatively you can clone this repository and use:\n\n::\n\n    python setup.py install\n\nfrom within the phonon-enumeration directory.\n\nRunning the code\n----------------\n\nComplete enumeration of a system.\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n\nIf you want to enumerate every possible structure specified in your\n'struct\\_enum.in' file, a sample of which can be found in the input\nfolder, then use the commend:\n\n::\n\n    enumeration-py -enum\n\nEnumerating a subset\n~~~~~~~~~~~~~~~~~~~~\n\nIf the total number of arrangements in your system is huge you may not\nwant to enumerate them all. In that case it is possible to enumerate a\nsubset of the system as follows. Examples of all input files can be\nfound in the input folder. First have the code find the polya\ndistribution for the system described in your lattice.in file:\n\n::\n\n    enumeration.py -polya\n\nNext we need to build an enum.in file. You may either build this by hand\nor have the code build it for you using the ``-distribution`` option\nwhich takes two arguments, the type of distribution and the number of\nstructures we want in the results.\n\n::\n\n    enumeration.py -distribution all all\n    enumeration.py -distribution all 100\n\nIf any option other than 'all' is passed into the first argument then\nthe code will not produce an enum.in file that will be useful for the\nactual enumeration. The options of 'HNF', 'shape', and 'conc' are simply\nfor the user's viewing purposes.\n\nOnce an enum.in file has been constructed we can enumerate the entire\nset of unique configurations:\n\n::\n\n    enumeration.py -enum\n\nThis will make an enum.out file listing the unique configurations.\n\nMaking POSCARS\n==============\n\nPhenum contains a second executable for making POSCARS. To make a POSCAR\nfirst select a structure number, or range of structures, for the POSCARs\nto be constructed for from the enum.out file. Then run:\n\n::\n\n    makeStr.py 10\n\nThis would make the POSCAR for the 10th structure. For a range of\nstructures use:\n\n::\n\n    makeStr.py 20 30\n\nTo make POSCARs for the 20th to 30th structures. The POSCARS are saved\nas vasp.\\* files. To have the code calculate the lattice parameter as\nwell use:\n\n::\n\n    makeStr.py 10 -species Al Ni\n\nWhere the Al and Ni are replaced with the elements in the system being\nmodeled.\n\nVisualization\n=============\n\nAt times it is useful to construct the distribution based off the shapes\nof the supercells. For the non-expert user an option has been added to\nthe code to make pictures of the supercells. To do this first we need to\nmake a distribution of only the supercells:\n\n::\n\n    enumeration.py -distribution shape all -savedist\n\nThis created an enum.in file that lists only the supercells and the\nnumber of unique arrangements within each supercell. We can now\nvisualize each of the supercells:\n\n::\n\n    enumeration.py -visualize -shape\n\nThis creates a pdf file for each of the supercells. The ``-shape``\noption forces the code to include the lines that define the cell in the\npdfs.\n\nPython Packages Used\n--------------------\n\nThe enumeration.py code require the following python packages to run:\n\n-  numpy\n\n-  pyparsing\n\n-  termcolor\n\n-  matplotlib\n\n.. |PyPI| image:: https://img.shields.io/pypi/v/phenum.svg\n   :target: https://pypi.python.org/pypi/phenum/\n.. |Build Status| image:: https://travis-ci.org/wsmorgan/phonon-enumeration.svg?branch=master\n   :target: https://travis-ci.org/wsmorgan/phonon-enumeration\n.. |codecov| image:: https://codecov.io/gh/wsmorgan/phonon-enumeration/branch/master/graph/badge.svg\n   :target: https://codecov.io/gh/wsmorgan/phonon-enumeration\n.. |Code Issues| image:: https://www.quantifiedcode.com/api/v1/project/675d6268247c4c2cb80669f832bef46c/badge.svg\n   :target: https://www.quantifiedcode.com/app/project/675d6268247c4c2cb80669f832bef46c\n\n\n",
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