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    "info": {
        "author": "Joshua J. Gabriel, Michael Ashton",
        "author_email": "joshgabriel92@ufl.edu, ashtonmv@gmail.com",
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        "classifiers": [
            "Development Status :: 4 - Beta",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: MIT License",
            "Operating System :: OS Independent",
            "Programming Language :: Python :: 2.7",
            "Programming Language :: Python :: 3",
            "Programming Language :: Python :: 3.5",
            "Programming Language :: Python :: 3.6",
            "Topic :: Scientific/Engineering"
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        "description": ".. image:: https://travis-ci.org/henniggroup/MPInterfaces.svg?branch=master\n.. image:: https://codecov.io/gh/henniggroup/MPInterfaces/coverage.svg?branch=master\n\nMPinterfaces is a python package that enables high throughput Density\nFunctional Theory(DFT) analysis of arbitrary material interfaces(two dimensional\nmaterials, hetero-structure, ligand capped\nnanoparticles and surfaces in the presence of solvents) using\nVASP_, VASPsol_, LAMMPS_, materialsproject_ database\nas well as their open source tools_ and a little bit of ase_.\n\n.. _materialsproject: https://github.com/materialsproject\n\n.. _VASPsol: https://github.com/henniggroup/VASPsol\n\n.. _VASP: http://www.vasp.at/\n\n.. _tools: https://github.com/materialsproject\n\n.. _LAMMPS: http://lammps.sandia.gov/\n\n.. _ase: https://wiki.fysik.dtu.dk/ase/\n\n.. image:: https://github.com/henniggroup/MPInterfaces/blob/master/docs/mpinterfaces-logo.png\n   :width: 75 %\n   :align: center\n\nInstallation\n==============\n\nPrepping - Setting up Virtual Environments with Miniconda\n---------------------------------------------------------\n\nWe recommend setting up virtual environment\nusing Miniconda which can be installed according to their instructions from https://conda.io/miniconda.html\n\nFollow the following steps to set up virtual environment using Miniconda\n\n$ conda create -n name_of_your_environment python=3.6\n\nOn Mac OS and Linux\n\n$ source activate name_of_your_environment\n\nInstall some useful packages with conda and link them to your created miniconda\nvirtual environment <name_of_your_environment>\n\n$ conda install numpy scipy matplotlib ipython pandas\n\nOn Windows:\n\n$ activate name_of_your_environment\n\nNote: You will need to have C++ libraries properly\ninstalled for the package to install correctly on Windows.\n\nFor teaching and demo purposes, we recommend using Microsoft Azure notebooks,\nan example of which is at https://notebooks.azure.com/JoshGabriel92/libraries/PourbaixCourse\nwhich contains two notebooks that illustrate installing pymatgen and pyhull for on the fly\ndata science tutorials. We have one notebook FeOH_Example.ipynb for Pourbaix diagrams and an MPInterfacesDemo that illustrate other features of the MPInterfaces code with more to come.\n\nNote for SuperComputer Clusters with Linux OS:\n\nHiperGator2 and other linux based supercomputing clusters\nhave shared modules one of which are the C++ modules under gcc.\nThis needs to be loaded before any of the aforementioned\ngcc/5.2.0 has all the shared libraries\nrequired for a successful installation.\n\nDo the following on HiperGator2 before you create\nthe Miniconda environment:\n\n$ module purge\n$ module load gcc/5.2.0\n\nGet the stable release version from PyPI\n----------------------------------------\n\nOnce you have a nicely prepped virtual environment with miniconda\nand you do not seek to do extensive code development/contributions,\nwe recommend installing from PyPI with:\n\n$ pip install MPInterfaces_Latest\n\nConfiguration\n--------------\n\nOnce installed MPInterfaces and its modules are available for usage in the\nvirtual environment <name_of_your_environment> that you created. To use the MPInterfaces\npackage for managing DFT calculations with the queuing system on your supercomputing cluster\n(SLURM ad PBS suppported) we recommend using the command line functionality \"mpint_flow\" which is a command already installed into your virtual environment\npath upon installation.\n\nTo understand its usage do:\n\n$ mpint_flow -h\n\nThe mpint_flow command has a total of 6 subcommands, the first of which is load_settings and\nwill be used to load your configuration file. By configuring, we mean setting environment\nvariables for the pymatgen package and the submit file format for the batch queuing system.\n\n$ mpint_flow load_settings -i '{\"MAPI_KEY\":\"your_Materials_Project_Key\",\"potentials\":\"path/to/your/pseudopotentials\"}'\n\nThis loads your MAPI_KEY (materials project API key) and the POTCAR environment variable PMG_VASP_PSP_DIR\n\nNOTE: your pseudopotentials should be arranged according to the directory structure:\n\nPOTCAR -\n  - POT_GGA_PAW_PBE\n     - Element\n        - POTCAR\n        - PSCTR\n  - POT_LDA_PAW\n    - Element\n        - POTCAR\n        - PSCTR\n      ..etc.\n\nFor the batch system integration:\n\n$ mpint_flow load_settings -i '{\"QUEUE_SYSTEM\":\"your_batch_system\"}'\n\nand for the submit file using ipython:\n\n$ ipython\n\n.. code_block:: python\n\n   import yaml\n   from mpinterfaces import QUEUE_TEMPLATE\n   qtemp = yaml.load(open(QUEUE_TEMPLATE+'qtemplate.yaml'))\n   print (qtemp)\n   # view the default qtemp and edit the keys and values according to\n   # your batch system and finally doing qtemp.update({your_submit_file_as_a_dict})\n   with open(QUEUE_TEMPLATE+'qtemplate.yaml', 'w') as new_qtemp:\n      yaml.dump(qtemp, new_qtemp, default_flow_style=False)\n\nOther configuration variables to configure include the path to your VASP binaries and the\nvdW kernel file.\n\nYou can find a list of all such configuration variables by opening the config file that\nwas created for you by MPInterfaces in your home directory: ~/.mpint_config.yaml\n\n$ mpint_flow load_settings -i '{\"normal_binary\":\"your_non_2D_vasp_binary\"}'\n\nRunning your first project\n---------------------------\n\nAn example project_file.yaml is available in your PACKAGE_PATH and\nwe recommend that you read and understand this file and the comments\nentered in it. You can create your own workflows based on this file by copying\nit to your desired working directory, preferrably scratch space on your supercomputer.\n\nWhen in your desired project directory, you can start your first project by doing:\n\n$ mpint_flow start_project -i project_file.yaml\n\nTo validate the first step with MaterialsProject's Custodian package with its VaspErrorHandlers, use:\n\n$ mpint_flow check_project -i project_file.yaml\n\nIf errors are encountered they are corrected as per Custodian's handlers and will be documented in\nthe <ProjectName>_<WorkflowStepName>_CustodianReport.yaml files. If you do not agree with the correction\nyou can always go to the individual directories listed in the CustodianReport.yaml and change according\nto your decision.\n\nTo rerun the jobs which failed:\n\n$ mpint_flow rerun_project -i <ProjectName>_<WorkflowStepName>_CustodianReport.yaml\n\nTo go to the next step of your computational workflow:\n\n$ mpint_flow continue_project -i project_file.yaml\n\nTo analyze each step of your computational workflow by a specified script\n\n$ mpint_flow analyze_project -i project_file.yaml\n\n\nFor Developers\n--------------\n\nGet the latest bleeding edge version:\n\nIf you would like to develop and contribute we recommend getting the bleeding edge\ncopy from the github repository.\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\nNote: on using virtual environments on your own machine, we recommend to use Miniconda.\n\n1. Clone the latest version from github\n\n  - git clone https://github.com/henniggroup/MPInterfaces.git\n\n2. cd MPInterfaces\n\n3. python setup.py install(or develop)\n\n4. Copy the mpint_config.yaml file from config_files/mpint_config.yaml\n   to mpinterfaces/mpint_config.yaml\n   and update the file so that you have the following\n   environment variables :\n\n   - MAPI_KEY=the_key_obtained_from_materialsproject\n\n   - PMG_VASP_PSP_DIR=path_to_vasp_potcar_files\n\n\nHow to Install Latest Pymatgen\n------------------------------\n\nSee http://pymatgen.org/#getting-pymatgen\n\n\nDocumentation\n==============\n\nA very minimal documentation is avaiable at\n\nhttp://henniggroup.github.io/MPInterfaces/\n\nand work is underway to improve it.\n\n\nUsage\n==========\n\nWe use pymatgen tools for all structure manipulation tasks, so it would\nbe a good idea to start from here:\n\nhttp://pymatgen.org/#using-pymatgen\n\nThe examples folder contain some sample scripts that demonstrate the\nusage of mpinterfaces as well as materialsproject packages. For basic\nusage please see **docs/usage.rst**.\n\n\nCite\n======\n\nIf you use MPInterfaces for your work, please cite the paper: mpinterfaces-paper_\n\n.. _mpinterfaces-paper: http://www.sciencedirect.com/science/article/pii/S0927025616302440\n\n\nLicense\n=======\n\nMPInterfaces is released under the MIT License.::\n\n    Copyright (c) 2014-2017 Henniggroup Cornell/University of Florida & NIST\n\n    Permission is hereby granted, free of charge, to any person obtaining a copy of\n    this software and associated documentation files (the \"Software\"), to deal in\n    the Software without restriction, including without limitation the rights to\n    use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of\n    the Software, and to permit persons to whom the Software is furnished to do so,\n    subject to the following conditions:\n\n    The above copyright notice and this permission notice shall be included in all\n    copies or substantial portions of the Software.\n\n    THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n    IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS\n    FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR\n    COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER\n    IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN\n    CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.\n\n\nContributing\n=============\n\nWe try to follow the coding style used by pymatgen(PEP8):\n\nhttp://pymatgen.org/contributing.html#coding-guidelines\n\n\nAuthors\n=========\n\nKiran Mathew\n\nJoshua Gabriel\n\nMichael Ashton\n\nArunima Singh\n\nJoshua T. Paul\n\nSeve G. Monahan\n\nRichard G. Hennig\n",
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