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    "info": {
        "author": "Zaid Hassan aka RexGalilae",
        "author_email": "mdzaidgr8@gmail.com",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 2 - Pre-Alpha",
            "Intended Audience :: Developers",
            "License :: OSI Approved :: MIT License",
            "Natural Language :: English",
            "Programming Language :: Python :: 2",
            "Programming Language :: Python :: 2.6",
            "Programming Language :: Python :: 2.7",
            "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"
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        "description": "VASP Tools\n==========\n\n|Build Status| |Documentation Status|\n\nVASP Tools is a set of modules and scripts that automate routine tasks\ninvolving VASP files using a very intuitive CLI. The ``/scripts``\ndirectory contains the scripts that implement the ``/vasp`` module to\nperform routine tasks on VASP files. This project is still a WIP and new\nscripts/modules will be added regularly over the next few weeks.\n\nRequirements\n------------\n\nAs of now, this package is only supported on ``Python>=3.5``. Since\nsupport for ``Python 2.7`` is set to be pulled by 2020, updates in the\nnear future extending support to ``Python<=3.0`` seems unlikely.\n\nThe following libraries are required to run all the scripts and modules.\n- `numpy <https://pypi.org/project/numpy/>`__ -\n`argparse <https://pypi.org/project/argparse/>`__ -\n`sympy <https://pypi.org/project/sympy/>`__ -\n`ujson <https://pypi.org/project/ujson/>`__ -\n`jsonschema <https://pypi.org/project/jsonschema/>`__ -\n`tabulate <https://pypi.org/project/tabulate/>`__\n\nFor a full list of requirements, read requirements.txt. If not already\npresent within the environment, they'll be installed as dependencies\nduring setup.\n\nInstallation\n------------\n\nThe installation process is quite simple, ensure you have a working\nversion of ``Python>=3.5`` installed and type the following into the\nconsole,\n\n::\n\n    pip install vasp-tools\n\nAny required libraries that aren't installed in the current environment\nwill be automatically installed. This will also automatically install\nthe scripts and add them to $PATH for easy access.\n\nCompatibility\n-------------\n\nThe package, so far, was only tested within a Linux environment and\nisn't officially compatible with Windows yet. The scripts can be\ncompiled into executables using\n`PyInstaller <https://pypi.org/project/PyInstaller/>`__ to work\nindependently of python on any system, though it should be run in an\nenvironment with an identical OS. Use of VMs/Containers is suggested,\nthough not tested as of yet.\n\nUsage\n-----\n\nThe code present in ``/vasp`` can be imported in the form of standard\nmodules. However, the primary purpose of this project was the creation\nof scripts (present in ``/scripts``) to automate daily tasks faced by\nthe Computational Chemist/Material Scientist. With this in mind, the\nscripts were designed to be extremely modular and user-friendly by\nimplementing a\n```dplyr`` <https://style.tidyverse.org/pipes.html>`__-esque piping\nparadigm. For example, the process of:\n\n1. Importing a molecule from a ``POSCAR`` file.\n2. Rotating it into a certain configuration (90 degrees wrt the x-axis)\n3. Positioning it at a specified point above a crystal taken from\n   another ``POSCAR`` file\n4. Fixing atomic positions within the crystal below a certain cutoff\n   height\n5. Converting the coordinates to ``Direct`` from ``Cartesian`` or vice\n   versa\n6. Save to a new ``POSCAR`` file.\n\ncan be implemented in a single line like so.\n\n::\n\n    cat POSCAR1 | ./rotate.py -x 90 -y 10 | ./place-at.py \"POSCAR2\" 0.5 0.5 2.0 | ./fix-upto.py 10.0 | ./cart-direct > POSCARnew\n\nAlternatively, you can also call each script individually or pass\n\"POSCAR1\" as one of the positional arguments. For example,\n\n``./place-at.py \"POSCAR2\" \"POSCAR1\" 0.5 0.5 2.0``\n\nis perfectly equivalent to\n\n``cat POSCAR1 | ./place-at.py \"POSCAR2\" 0.5 0.5 2.0``\n\nDetailed instructions on how to use the scripts are available in\n`docs <https://vasp-tools.readthedocs.io/en/latest/>`__.\n\n--------------\n\n*Written with `StackEdit <https://stackedit.io/>`__*\n\n.. |Build Status| image:: https://travis-ci.com/RexGalilae/vasp-tools.svg?branch=master\n   :target: https://travis-ci.com/RexGalilae/vasp-tools\n.. |Documentation Status| image:: https://readthedocs.org/projects/vasp-tools/badge/?version=latest\n   :target: https://vasp-tools.readthedocs.io/en/latest/?badge=latest\n\n\n=======\nHistory\n=======\n\n0.1.0 (2019-07-19)\n------------------\n\n* First release on PyPI.\n\n\n",
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        "download_url": "",
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        "home_page": "https://github.com/RexGalilae/vasp_tools",
        "keywords": "vasp python computation dft",
        "license": "MIT license",
        "maintainer": "",
        "maintainer_email": "",
        "name": "vasp-tools",
        "package_url": "https://pypi.org/project/vasp-tools/",
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        "project_url": "https://pypi.org/project/vasp-tools/",
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        "summary": "A suite of scripts that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.",
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