Metadata-Version: 1.1
Name: SMACT
Version: 1.2
Summary: Semiconducting Materials by Analogy and Chemical Theory
Home-page: https://github.com/WMD-group/SMACT
Author: Daniel W. Davies
Author-email: d.w.davies@bath.ac.uk
License: GNU General Public License (GPL) v3
Description: SMACT
        =====
        
        **Semiconducting Materials from Analogy and Chemical Theory** (SMACT) is a collection of fast screening tools from elemental data.
        
        ![](SMACT.png)
        
        *If you torture the data enough, nature will always confess* - Roland Coase (from 'How should economists choose?')
        
        [![Documentation Status](https://readthedocs.org/projects/smact/badge/?version=latest)](http://smact.readthedocs.org/en/latest/?badge=latest)
        
        [![DOI](https://zenodo.org/badge/14117740.svg)](https://zenodo.org/badge/latestdoi/14117740)
        
        Contents
        --------
        
        * **smact** library containing:
          * **core.py** 
          * **data.py** A collection of functions providing elemental properties.
          * **lattice.py** Given the sites, multiplicities and possible oxidation states
        	at those sites, this reads from the database and generates all possible
        	stoichiometeries.
          * **builder.py** Builds some common lattice structures, given the chemical
        	composition.
          * **distorter.py** A collection of functions for enumerating and then
        	substituting on inequivalent sites of a sub-lattice.
        
        Requirements
        ------------
        
        The main language is Python 2.7 with Numpy, Scipy and Matplotlib.
        The [Atomic Simulation Environment](https://wiki.fysik.dtu.dk/ase) 
        (ASE) is required for some components, as is [spglib](http://atztogo.github.io/spglib).
        
        The [chemlab](http://chemlab.github.com/chemlab) project is not
        currently used, but is considered "friendly"; we will try to avoid
        namespace clashes and it may be used for some features in the future.
        Needed modifications will be made in [ajjackson's
        fork](https://github.com/ajjackson/chemlab), 
        but are expected to make it upstream fairly rapidly.
        
        Installation
        ------------
        
        On a unix-like system, simply add the directory containing this README file
        to your PYTHONPATH. e.g. in ~/.bashrc
        
            export PYTHONPATH="/home/username/src/smact:$PYTHONPATH"
        
        Usage
        -----
        
        SMACT's features are
        accessed through Python scripts, importing classes and functions as needed.
        In addition to the `examples` folder, some practical applications using are also available from [https://github.com/WMD-group/SMACT_practical](https://github.com/WMD-group/SMACT_practical).
        
        License and attribution
        -----------------------
        
        SMACT is produced by the Walsh Materials Design group. Python code
        and original data tables are licensed under the GNU General Public
        License (GPL) v3.
        
        The following files have their own licenses: **data/elements.txt** is
        from the [OpenBabel](http://openbabel.sourceforge.net) project and licensed under the GPL v2, which is
        included in the parent folder.
        
        References
        ----------
        
        [D. W. Davies et al, 
        "Computational Screening of All Stoichiometric Inorganic Materials" *Chem* **1**, 617 (2016)](http://www.cell.com/chem/abstract/S2451-9294(16)30155-3)
        
        [K. T. Butler et al, 
        "Computational materials design of crystalline solids", *Chemical Society Reviews* (2016)](http://pubs.rsc.org/en/content/articlelanding/2016/cs/c5cs00841g)
        
        [B. R. Pamplin, "A systematic method of deriving new semiconducting
        compounds by structural analogy", *J. Phys. Chem. Solids*
        **25**, 675 (1964)](http://www.sciencedirect.com/science/article/pii/0022369764901763)
        
        [Mendeley "Materials Design" Reading List](https://www.mendeley.com/groups/8113991/materials-design/overview/)
        
        Development notes
        -----------------
        
        Code style should comply with [PEP
        8](http://www.python.org/dev/peps/pep-0008) where possible.
        [Google's house
        style](http://google-styleguide.googlecode.com/svn/trunk/pyguide.html)
        is also helpful, including a good model for docstrings.
        Please use comments liberally when adding nontrivial features, and
        take the chance to clean up other people's code while looking at it.
         
        Although the project is based in Python 2.7.x, please use new-style classes and
        string formatting; as well as enjoying their elegance and power, this will make
        it much easier to port to Python 3 if this is ever desired.
        
        Testing modules should be pass/fail and wrapped into **tests/test.py**.
        Tests need to be run from the main directory (i.e. with `python tests/test.py`).
        
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering
