Metadata-Version: 1.1
Name: vasp_tools
Version: 0.1.0
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.
Home-page: https://github.com/RexGalilae/vasp_tools
Author: Zaid Hassan aka RexGalilae
Author-email: mdzaidgr8@gmail.com
License: MIT license
Description: VASP Tools
        ==========
        
        |Build Status| |Documentation Status|
        
        VASP Tools is a set of modules and scripts that automate routine tasks
        involving VASP files using a very intuitive CLI. The ``/scripts``
        directory contains the scripts that implement the ``/vasp`` module to
        perform routine tasks on VASP files. This project is still a WIP and new
        scripts/modules will be added regularly over the next few weeks.
        
        Requirements
        ------------
        
        As of now, this package is only supported on ``Python>=3.5``. Since
        support for ``Python 2.7`` is set to be pulled by 2020, updates in the
        near future extending support to ``Python<=3.0`` seems unlikely.
        
        The following libraries are required to run all the scripts and modules.
        - `numpy <https://pypi.org/project/numpy/>`__ -
        `argparse <https://pypi.org/project/argparse/>`__ -
        `sympy <https://pypi.org/project/sympy/>`__ -
        `ujson <https://pypi.org/project/ujson/>`__ -
        `jsonschema <https://pypi.org/project/jsonschema/>`__ -
        `tabulate <https://pypi.org/project/tabulate/>`__
        
        For a full list of requirements, read requirements.txt. If not already
        present within the environment, they'll be installed as dependencies
        during setup.
        
        Installation
        ------------
        
        The installation process is quite simple, ensure you have a working
        version of ``Python>=3.5`` installed and type the following into the
        console,
        
        ::
        
            pip install vasp-tools
        
        Any required libraries that aren't installed in the current environment
        will be automatically installed. This will also automatically install
        the scripts and add them to $PATH for easy access.
        
        Compatibility
        -------------
        
        The package, so far, was only tested within a Linux environment and
        isn't officially compatible with Windows yet. The scripts can be
        compiled into executables using
        `PyInstaller <https://pypi.org/project/PyInstaller/>`__ to work
        independently of python on any system, though it should be run in an
        environment with an identical OS. Use of VMs/Containers is suggested,
        though not tested as of yet.
        
        Usage
        -----
        
        The code present in ``/vasp`` can be imported in the form of standard
        modules. However, the primary purpose of this project was the creation
        of scripts (present in ``/scripts``) to automate daily tasks faced by
        the Computational Chemist/Material Scientist. With this in mind, the
        scripts were designed to be extremely modular and user-friendly by
        implementing a
        ```dplyr`` <https://style.tidyverse.org/pipes.html>`__-esque piping
        paradigm. For example, the process of:
        
        1. Importing a molecule from a ``POSCAR`` file.
        2. Rotating it into a certain configuration (90 degrees wrt the x-axis)
        3. Positioning it at a specified point above a crystal taken from
           another ``POSCAR`` file
        4. Fixing atomic positions within the crystal below a certain cutoff
           height
        5. Converting the coordinates to ``Direct`` from ``Cartesian`` or vice
           versa
        6. Save to a new ``POSCAR`` file.
        
        can be implemented in a single line like so.
        
        ::
        
            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
        
        Alternatively, you can also call each script individually or pass
        "POSCAR1" as one of the positional arguments. For example,
        
        ``./place-at.py "POSCAR2" "POSCAR1" 0.5 0.5 2.0``
        
        is perfectly equivalent to
        
        ``cat POSCAR1 | ./place-at.py "POSCAR2" 0.5 0.5 2.0``
        
        Detailed instructions on how to use the scripts are available in
        `docs <https://vasp-tools.readthedocs.io/en/latest/>`__.
        
        --------------
        
        *Written with `StackEdit <https://stackedit.io/>`__*
        
        .. |Build Status| image:: https://travis-ci.com/RexGalilae/vasp-tools.svg?branch=master
           :target: https://travis-ci.com/RexGalilae/vasp-tools
        .. |Documentation Status| image:: https://readthedocs.org/projects/vasp-tools/badge/?version=latest
           :target: https://vasp-tools.readthedocs.io/en/latest/?badge=latest
        
        
        =======
        History
        =======
        
        0.1.0 (2019-07-19)
        ------------------
        
        * First release on PyPI.
        
Keywords: vasp python computation dft
Platform: UNKNOWN
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.6
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
