Metadata-Version: 2.1
Name: pniggli
Version: 0.1.2
Summary: Structures of Alloys Generation And Recognition
Home-page: UNKNOWN
Author: Jason Eu
Author-email: morty.yu@yahoo.com
License: MIT, with atztogo/niggli LICENSE
Description: pniggli
        ========================================
        This is a (P)ure python implementation of algorithm to determin Niggli cell.
        The library supports both 2D and 3D niggli transformations.
        
        Rows of list or rows of `numpy.ndarray` correspond basis vectors, a, b, c or a, b
        They are input to niggli_reduce as a row with three colum  matrices,
        same as most DFT softwares' lattice inputs.
        
        In the implementation details, since the lattice is represented by a row vector,
        the transformation operation on the lattice is left-multiplied, such as:
        
        ```python
        import numpy as np
        
        # TMatrix is the transform matrix
        new_Lattice = np.matmul(TMatrix, old_Lattice)
        ```
        
        For details of the algorithm, see [[Niggli for 2d and 3d]](http://)
        
        Install
        ----------
        
        ```shell
        $ pip install pniggli
        ```
        
        Usage
        ----------
        
        ```python
        from pniggli import niggli_reduce, niggli_check
        
        lattice_3D = [4.912, 0.000, 0.000,
                      -2.456, 4.254, 0.000,
                      0.000, 0.000, 0.000]
        niggli_lattice = niggli_reduce(lattice_3D)
        print(niggli_lattice)
        # Out:
        # array([[ 4.912,  0.   ,  0.   ],
        #        [-2.456,  4.254,  0.   ],
        #        [ 0.   ,  0.   , 16.   ]])
        print(niggli_check(niggli_lattice)) # True
        
        lattice_2D = [2.4560000896, 0.0000000000,
                      11.0520002567, 2.1269502021]
        niggli_lattice = niggli_reduce(lattice_2D)
        print(niggli_lattice)
        # Out[6]:
        # array([[-1.2279999 , -2.1269502 ],
        #        [-1.22800019,  2.1269502 ]])
        ```
        
        The 2D example is a triangle motif.
        
        Feature
        ----------
        
        ##### v0.1.2
        + 2D and 3D niggli reduce support
        + niggli_check for 3D lattice
        
        ##### v0.1.0
        + 3D niggli reduce support
        + niggli_check for 3D lattice
        
Keywords: niggli material strucutre cell
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 2.7
Classifier: Operating System :: POSIX :: Linux
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Natural Language :: Chinese (Simplified)
Classifier: Natural Language :: English
Provides-Extra: dev
