{ "info": { "author": "Tyler B. Martin", "author_email": "tyler.martin@nist.gov", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Science/Research", "License :: Freely Distributable", "License :: Freeware", "License :: Public Domain", "Natural Language :: English", "Operating System :: MacOS", "Operating System :: Microsoft", "Operating System :: Unix", "Programming Language :: Python", "Programming Language :: Python :: 2", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 2 :: Only", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: Implementation :: CPython", "Topic :: Scientific/Engineering", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Scientific/Engineering :: Physics" ], "description": "

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pyPRISM

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\n\n\n Master Build Status\n\n\n\n Dev Build Status\n\n\n\n Documentation Status\n\n\n\n Release Version\n\n\n\n Binder\n\n\n\n Tutorial\n\n\n\n

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\nPolymer Reference Interaction Site Model (PRISM) theory describes the\nequilibrium spatial-correlations of liquid-like polymer systems including\nmelts, blends, solutions, block copolymers, ionomers, liquid crystal forming\npolymers and nanocomposites. Using PRISM theory, one can calculate\nthermodynamic (e.g., second virial coefficients, Flory-Huggins interaction\nparameters, potentials of mean force) and structural (eg., pair correlation\nfunctions, structure factors) information for these macromolecular materials.\npyPRISM is a Python-based, open-source framework for conducting PRISM theory\ncalculations. This framework aims to simplify PRISM-based studies by providing\na user-friendly scripting interface for setting up and numerically solving the\nPRISM equations. pyPRISM also provides data structures, functions, and classes\nthat streamline PRISM calculations, allowing pyPRISM to be extended for use in\nother tasks such as the coarse-graining of atomistic simulation force-fields or\nthe modeling of experimental scattering data. The goal of this framework is to\nreduce the barrier to correctly and appropriately using PRISM theory and to\nprovide a platform for rapid calculations of the structure and thermodynamics\nof polymeric fluids and nanocomposites. \n

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If you use pyPRISM in your work, we ask that you please cite both of the following articles

\n\n1. Martin, T.B.; Gartner, T.E III; Jones, R.L.; Snyder, C.R.; Jayaraman, A.;\n pyPRISM: A Computational Tool for Liquid State Theory Calculations of\n Macromolecular Materials [link](https://dx.doi.org/10.1021/acs.macromol.8b00011)\n\n2. Schweizer, K.S.; Curro, J.G.; Integral Equation Theory of the Structure of\n Polymer Melts, Physical Review Letters, 1987, 58 (3) p246-249 [link](https://doi.org/10.1103/PhysRevLett.58.246)\n\n\nExample\n=======\nBelow is an example python script where we use pyPRISM to calculate the pair\ncorrelation functions for a nanocomposite (polymer + particle) system with\nattractive polymer-particle interactions. Below the script is a plot of the\npair correlation functions from this calculation.\n\n```python\nimport pyPRISM\nfrom pyPRISM.calculate.pair_correlation import pair_correlation\n\nsys = pyPRISM.System(['particle','polymer'],kT=1.0)\nsys.domain = pyPRISM.Domain(dr=0.01,length=4096)\n \nsys.density['polymer'] = 0.75\nsys.density['particle'] = 6e-6\n\nsys.diameter['polymer'] = 1.0\nsys.diameter['particle'] = 5.0\n\nsys.omega['polymer','polymer'] = pyPRISM.omega.FreelyJointedChain(length=100,l=4.0/3.0)\nsys.omega['polymer','particle'] = pyPRISM.omega.InterMolecular()\nsys.omega['particle','particle'] = pyPRISM.omega.SingleSite()\n\nsys.potential['polymer','polymer'] = pyPRISM.potential.HardSphere(sigma=1.0)\nsys.potential['polymer','particle'] = pyPRISM.potential.Exponential(sigma=3.0,alpha=0.5,epsilon=1.0)\nsys.potential['particle','particle'] = pyPRISM.potential.HardSphere(sigma=5.0)\n\nsys.closure['polymer','polymer'] = pyPRISM.closure.PercusYevick()\nsys.closure['polymer','particle'] = pyPRISM.closure.PercusYevick()\nsys.closure['particle','particle'] = pyPRISM.closure.HyperNettedChain()\n\nPRISM = sys.createPRISM()\n\nPRISM.solve()\n\npcf = pyPRISM.calculate.prism.pair_correlation(PRISM)\n```\n

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\n\nQuick Install\n=============\nThe commands below should install pyPRISM with all basic dependences via conda\nor pip. These commands should be platform agnostic and work for Unix, OSX, and\nWindows *if* you have Anaconda or pip installed. For full installation\ninstructions please see the documentation. \n\n``` bash\n$ conda install -c conda-forge pyPRISM\n```\n\nor\n\n``` bash\n$ pip install pyPRISM\n```\nDocumentation\n=============\n\n- [ReadTheDocs.io](https://pyPRISM.readthedocs.io/)\n\nCode documentation is hosted on ReadTheDocs.io. The most up to\ndate code documentation can always be found by compiling from source. \n\nContact Us\n==========\n- Dr. Tyler Martin, NIST, \n [GitHub](https://github.com/martintb),\n [Webpage](https://www.nist.gov/people/tyler-martin),\n [Scholar](https://scholar.google.com/citations?user=9JmVnIIAAAAJ&hl=en)\n- Mr. Thomas Gartner, University of Delaware, \n [GitHub](https://github.com/tgartner),\n [Scholar](https://scholar.google.com/citations?user=lzao5SAAAAAJ&hl=en)\n- Dr. Ron Jones, NIST, \n [Webpage](https://www.nist.gov/people/ronald-l-jones),\n [Scholar](https://scholar.google.com/citations?user=TKAtIUIAAAAJ&hl=en)\n- Dr. Chad Snyder, NIST,\n [Webpage](https://www.nist.gov/people/chad-r-snyder),\n [Scholar](https://scholar.google.com/citations?user=MMV7Bf8AAAAJ&hl=en)\n- Prof. Arthi Jayaraman, University of Delaware, \n [Webpage](https://udel.edu/~arthij),\n [Scholar](https://scholar.google.com/citations?user=FST4YmwAAAAJ)\n\nLegal\n=====\n\nNIST Disclaimer\n---------------\nAny identification of commercial or open-source software in this document is\ndone so purely in order to specify the methodology adequately. Such\nidentification is not intended to imply recommendation or endorsement by the\nNational Institute of Standards and Technology, nor is it intended to imply\nthat the softwares identified are necessarily the best available for the\npurpose.\n\nNIST License\n------------\nThis software was developed by employees of the National Institute of Standards\nand Technology (NIST), an agency of the Federal Government. Pursuant to title\n17 United States Code Section 105, works of NIST employees are not subject to\ncopyright protection in the United States and are considered to be in the\npublic domain. Permission to freely use, copy, modify, and distribute this\nsoftware and its documentation without fee is hereby granted, provided that\nthis notice and disclaimer of warranty appears in all copies. \n\nTHE SOFTWARE IS PROVIDED 'AS IS' WITHOUT ANY WARRANTY OF ANY KIND, EITHER\nEXPRESSED, IMPLIED, OR STATUTORY, INCLUDING, BUT NOT LIMITED TO, ANY WARRANTY\nTHAT THE SOFTWARE WILL CONFORM TO SPECIFICATIONS, ANY IMPLIED WARRANTIES OF\nMERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE, AND FREEDOM FROM\nINFRINGEMENT, AND ANY WARRANTY THAT THE DOCUMENTATION WILL CONFORM TO THE\nSOFTWARE, OR ANY WARRANTY THAT THE SOFTWARE WILL BE ERROR FREE. IN NO EVENT\nSHALL NIST BE LIABLE FOR ANY DAMAGES, INCLUDING, BUT NOT LIMITED TO, DIRECT,\nINDIRECT, SPECIAL OR CONSEQUENTIAL DAMAGES, ARISING OUT OF, RESULTING FROM, OR\nIN ANY WAY CONNECTED WITH THIS SOFTWARE, WHETHER OR NOT BASED UPON WARRANTY,\nCONTRACT, TORT, OR OTHERWISE, WHETHER OR NOT INJURY WAS SUSTAINED BY PERSONS OR\nPROPERTY OR OTHERWISE, AND WHETHER OR NOT LOSS WAS SUSTAINED FROM, OR AROSE OUT\nOF THE RESULTS OF, OR USE OF, THE SOFTWARE OR SERVICES PROVIDED HEREUNDER.", "description_content_type": "", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/usnistgov/pyprism", "keywords": "materials science polymer theory simulation X-ray neutron scattering liquid-state nanocomposite", "license": "LICENSE", "maintainer": "", "maintainer_email": "", "name": "pyPRISM", "package_url": "https://pypi.org/project/pyPRISM/", "platform": "", "project_url": "https://pypi.org/project/pyPRISM/", "project_urls": { "Homepage": "https://github.com/usnistgov/pyprism" }, "release_url": "https://pypi.org/project/pyPRISM/1.0.3/", "requires_dist": null, "requires_python": "", "summary": "A python tool for Polymer Reference Interactions Site Model (PRISM) calculations", "version": "1.0.3" }, "last_serial": 3737505, "releases": { "1.0.0": [ { "comment_text": "", "digests": { "md5": "ff4511f860ff9285c8370728148b9a63", "sha256": "09bc6eb47f8dafb483261c88eed03634dd15213135dda2d72cc3e67942d8eb0b" }, "downloads": -1, "filename": "pyPRISM-1.0.0.tar.gz", "has_sig": false, "md5_digest": "ff4511f860ff9285c8370728148b9a63", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 185318, "upload_time": "2018-04-04T19:58:41", "url": "https://files.pythonhosted.org/packages/97/c3/859b87b7e4e90703be97949e0f2ce9e3edc91480ab6f0872afb07a0d864e/pyPRISM-1.0.0.tar.gz" } ], "1.0.1": [ { "comment_text": "", "digests": { "md5": "0347fa27d7b17eab429497edf022619c", "sha256": "1c172722e645e744ff1f3f826e8a307da54c958833033bdb20559b799cd8d891" }, "downloads": -1, "filename": "pyPRISM-1.0.1.tar.gz", "has_sig": false, "md5_digest": "0347fa27d7b17eab429497edf022619c", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 185455, "upload_time": "2018-04-04T23:07:16", "url": "https://files.pythonhosted.org/packages/e7/75/825a97550b11cf6e0c75835352967fec183844c7c1e91698422441302459/pyPRISM-1.0.1.tar.gz" } ], "1.0.2": [ { "comment_text": "", "digests": { "md5": "8a680ad5dadbbd2e9af15e99962087cb", "sha256": "bc343b8827bdcfbe725639674ceca3e3c7a51bf352b7987a9ae4af85148c6deb" }, "downloads": -1, "filename": "pyPRISM-1.0.2.tar.gz", "has_sig": false, "md5_digest": "8a680ad5dadbbd2e9af15e99962087cb", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 205289, "upload_time": "2018-04-05T01:34:16", "url": "https://files.pythonhosted.org/packages/66/7b/ccdc89a5361c3195f1132fd3d21b944d395e8dab910343e281adad8c48af/pyPRISM-1.0.2.tar.gz" } ], "1.0.3": [ { "comment_text": "", "digests": { "md5": "55b79347ef916a00919db2f68bc80b70", "sha256": "bb47f56bd5164b8ecb69ff9eea34d5100796d567322a6a548bdbe297e298bcea" }, "downloads": -1, "filename": "pyPRISM-1.0.3.tar.gz", "has_sig": false, "md5_digest": "55b79347ef916a00919db2f68bc80b70", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 205309, "upload_time": "2018-04-05T13:40:34", "url": "https://files.pythonhosted.org/packages/95/e7/e18d1d7c8b3b3558822e76ebc219ebedc6bd8b76b57ef81b291034bef6f8/pyPRISM-1.0.3.tar.gz" } ] }, "urls": [ { "comment_text": "", "digests": { "md5": "55b79347ef916a00919db2f68bc80b70", "sha256": "bb47f56bd5164b8ecb69ff9eea34d5100796d567322a6a548bdbe297e298bcea" }, "downloads": -1, "filename": "pyPRISM-1.0.3.tar.gz", "has_sig": false, "md5_digest": "55b79347ef916a00919db2f68bc80b70", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 205309, "upload_time": "2018-04-05T13:40:34", "url": "https://files.pythonhosted.org/packages/95/e7/e18d1d7c8b3b3558822e76ebc219ebedc6bd8b76b57ef81b291034bef6f8/pyPRISM-1.0.3.tar.gz" } ] }