{ "info": { "author": "Kiran Mathew, Joshua Gabriel, Arunima Singh, Richard G. Hennig", "author_email": "km468@cornell.edu", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Science/Research", "License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)", "Operating System :: OS Independent", "Programming Language :: Python :: 2.7", "Topic :: Scientific/Engineering" ], "description": "MPinterfaces is a python package that enables high throughput Density\nFunctional Theory(DFT) analysis of arbitrary material interfaces(ligand capped\nnanoparticles, surfaces in the presence of solvents and hetero-structure\ninterfaces) using VASP_, VASPsol_ and materialsproject_ database as well\nas their open source tools.\n\n.. _materialsproject: https://github.com/materialsproject\n\n.. _VASPsol: https://github.com/henniggroup/VASPsol\n\n.. _VASP: http://www.vasp.at/\n\n \nInstallation\n==============\n\nThe following steps applies only to linux and OSX(with xcode) operating systems.\n\nPrepping\n-------------\n\n1. Make sure that you are using python>=2.7 (do a \"python --version\").\n\n Note: ASE does not work with python3\n\n2. It is highly recommended that you use gcc compiler. So type::\n\n export CC=gcc\n\n3. Unless you have admin privilege on the machine you are installing, it is\n better to install this package and all its dependencies in a virtual environment.\n\n - get the latest version from https://pypi.python.org/pypi/virtualenv#downloads\n \n - tar xvfz virtualenv-X.X.X.tar.gz\n \n - cd virtualenv-X.X.X\n \n - setup the virtual environment in ~/myvenv (or set to some other path and folder name)\n \n * python virtualenv.py ~/myvenv\n \n - activate the virtual environment\n\n * source ~/myvenv/bin/activate\n \n For detailed instructions and documentation see\n\n http://virtualenv.readthedocs.org/en/latest/installation.html\n\n4. Install numpy::\n\n pip install numpy\n\n\nInstall from PyPI\n-------------------\n\npip install mpinterfaces\n\n\nBleeding edge\n-------------\n\nIf you already have a local copy, steps 1 and 2 of the following instructions\ncan be skipped. Just do a \"git pull\" from the MPInterfaces folder and go to\nstep 3(if the local copy was installed in the develop mode this step can be skipped too).\n\n1. Clone the latest version from github\n\n - git clone https://github.com/henniggroup/MPInterfaces.git\n \n2. cd MPInterfaces\n\t\n3. python setup.py install(or develop)\n\n \nDocumentation\n==============\n\nA very minimal documentation is avaiable at the moment and work is underway\nto improve it. We use the sphinx package to generate the documentation.\nFirst install the package 'sphinx' and the theme package 'sphinx-rtd-theme'\nusing pip and then to generate the documentation either in html or pdf format\ndo the following:\n\n * html format\n \n - cd docs; make html\n\n - open _build/html/index.html in a webbrowser to see the documentation\n\n * pdf\n\n - cd docs; make latexpdf\n\n - The pdf will be in the _build/latex folder \n\n \nExamples\n==========\n\nThe examples folder contain some sample scripts that demonstrate the\nusage of mpinterfaces as well as materialsproject packages\n\n\nAuthors\n=========\n \nKiran Mathew\n\t\nJoshua Gabriel\n\nArunima Singh\n\nRichard G. 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