Metadata-Version: 2.1
Name: dfttk
Version: 0.1
Summary: Density functional theory workflows for finite temperature thermodynamics based on atomate workflows. Created by the Phases Research Lab
Home-page: https://github.com/phasesresearchlab/dfttk
Author: Brandon Bocklund
Author-email: brandonbocklund@gmail.com
License: MIT
Description: =====
        DFTTK
        =====
        
        This repo contains the custom workflows developed by the Phases Research Lab that do not fit into the scope of the public atomate repository.
        
        The following workflows are currently implemented:
        - Gibbs energy workflow for stable structures
        
        or under development:
        - Minimum volume finding workflow
        
        Installation
        ============
        
        DFTTK requires Python 3. Python 2 support for NumPy ends 2019-01-01.
        
        pip
        ---
        
        From the command line, run ``pip install dfttk``
        
        conda
        -----
        
        Anaconda packages of DFTTK are currently not supported. If you are using Anaconda, you should be able to install with pip.
        
        development versions
        --------------------
        
        1. ``git clone https://github.com/phasesresearchlab/dfttk``
        2. ``cd dfttk``
        3. ``pip install -e .``
        
        Use
        ===
        
        ``from dfttk import get_wf_gibbs``. Examples forthcoming.
        
        Contributing
        ============
        
        See CONTRIBUTING.rst_
        
        .. _CONTRIBUTING.rst: CONTRIBUTING.rst
        
        License
        -------
        
        DFTTK is MIT licensed. See LICENSE_
        
        .. _LICENSE: LICENSE
        
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Provides-Extra: dev
