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:

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

$ pip install pniggli

Usage

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.

Version

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

Release files for pniggli 0.1.3

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for pniggli 0.1.3
File	Size	Uploaded
pniggli-0.1.3.tar.gz	5.9 kB	Apr 25, 2019	Details

Built distribution (wheel)

Table of built distributions (wheels) for pniggli 0.1.3
File	Interpreter	ABI	Platform	Reset
pniggli-0.1.3-py2.py3-none-any.whl 8.2 kB Apr 25, 2019	Python 2, Python 3	none	any	Details

Total release size: 14.1 kB

Release files / pniggli-0.1.3.tar.gz

Download URL	pniggli-0.1.3.tar.gz
Size	5.9 kB
Tags	Source
SHA-256 checksum How to use checksums	`2916cfbe96b6b2c3f580aa81f4d57fa8b4a8cc8085f29d72f1351a6af3482346`
BLAKE2b-256 checksum How to use checksums	`afddac558aa8cf5c48861d0b765eb2c6b44e93ecf6359ec95c7fdc102c54a3cc`
Upload date	Apr 25, 2019
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/1.13.0 pkginfo/1.5.0.1 requests/2.21.0 setuptools/41.0.1 requests-toolbelt/0.9.1 tqdm/4.31.1 CPython/3.6.8`

Release files / pniggli-0.1.3-py2.py3-none-any.whl

Download URL	pniggli-0.1.3-py2.py3-none-any.whl
Size	8.2 kB
Tags	Python 2 Python 3
SHA-256 checksum How to use checksums	`6ccbd1c3fad9d638a6ab3f7be1560eb70016f881a02ac184725f654803588f31`
BLAKE2b-256 checksum How to use checksums	`5088d471fcf9ab23e80087c25c02ed23c0f915f6ccd073996e4e6ce098ee77d5`
Upload date	Apr 25, 2019
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/1.13.0 pkginfo/1.5.0.1 requests/2.21.0 setuptools/41.0.1 requests-toolbelt/0.9.1 tqdm/4.31.1 CPython/3.6.8`