SymGroup

Software to calculate continuous symmetry measures of molecular structures

Installation instructions

Requirements

Lapack & Blas libraries
Fortran77 compiler
cmake 2.6
(optional) MKL

2a. Install as standalone binary

./configure (see --help for available options)
cd build
make install

2b. Compile as a python module

cd python
python setup.py install --user

2c. Obtain from PyPi repository

pip install symgroupy --user

Usage

./symgroupy input.zdat

for further information check the manual at:
https://symgroup.readthedocs.io

Python API

from symgroupy import Symgroupy

fen4 = Symgroupy(coordinates=[[15.5182, -1.68040, 22.81703],
                              [6.78978, -3.22298, 23.08474],
                              [6.27712, -0.12712, 21.76775],
                              [4.24692, -3.22298, 22.54931],
                              [4.75958, -0.12712, 23.86630]],
                 group='c3',
                 multi=8,
                 labels=['Fe', 'N', 'N', 'N', 'N'],
                 central_atom=1)

print('CSM: {}'.format(fen4.csm))
print('Optimum axis: {}'.format(fen4.optimum_axis))
print('Optimum permutation: {}'.format(fen4.optimum_permutation))
print('Nearest structure')
print(fen4.nearest_structure)
print('Reference axis')
print(fen4.reference_axis)
print('multi CSM')
print(fen4.csm_multi)
print('multi axis')
print(fen4.axis_multi)

Authors

This software has been developed by David Casanova
Python module by Abel Carreras

The theoretical background implemented in this software is described in:
Pinsky M, Dryzun C, Casanova D, Alemany P, Avnir D, J Comput Chem. 29:2712-21 (2008)
Pinsky M, Casanova D, Alemany P, Alvarez S, Avnir D, Dryzun C, Kizner Z, Sterkin A. J Comput Chem. 29:190-7 (2008)

Metadata

Release files for symgroupy 0.6.3

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

Source distribution (sdist)

Source distribution for symgroupy 0.6.3
File	Size	Uploaded
symgroupy-0.6.3.tar.gz	16.1 kB	May 15, 2026	Details

Built distributions (wheels)

Table of built distributions (wheels) for symgroupy 0.6.3
File	Interpreter	ABI	Platform	Reset
symgroupy-0.6.3-cp312-cp312-win_amd64.whl 113.1 kB May 15, 2026	CPython 3.12	CPython 3.12	Windows x86-64	Details
symgroupy-0.6.3-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 1.1 MB May 15, 2026	CPython 3.12	CPython 3.12	Linux glibc 2.17+ x86-64	Details
symgroupy-0.6.3-cp312-cp312-manylinux_2_17_i686.manylinux2014_i686.whl 1.1 MB May 15, 2026	CPython 3.12	CPython 3.12	Linux glibc 2.17+ x86-32	Details
symgroupy-0.6.3-cp312-cp312-macosx_11_0_arm64.whl 899.7 kB May 15, 2026	CPython 3.12	CPython 3.12	macOS 11.0+ ARM64	Details
symgroupy-0.6.3-cp311-cp311-win_amd64.whl 113.1 kB May 15, 2026	CPython 3.11	CPython 3.11	Windows x86-64	Details
symgroupy-0.6.3-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 1.1 MB May 15, 2026	CPython 3.11	CPython 3.11	Linux glibc 2.17+ x86-64	Details
symgroupy-0.6.3-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl 1.1 MB May 15, 2026	CPython 3.11	CPython 3.11	Linux glibc 2.17+ x86-32	Details
symgroupy-0.6.3-cp311-cp311-macosx_11_0_arm64.whl 860.1 kB May 15, 2026	CPython 3.11	CPython 3.11	macOS 11.0+ ARM64	Details
symgroupy-0.6.3-cp310-cp310-win_amd64.whl 113.1 kB May 15, 2026	CPython 3.10	CPython 3.10	Windows x86-64	Details
symgroupy-0.6.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 1.1 MB May 15, 2026	CPython 3.10	CPython 3.10	Linux glibc 2.17+ x86-64	Details
symgroupy-0.6.3-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl 1.1 MB May 15, 2026	CPython 3.10	CPython 3.10	Linux glibc 2.17+ x86-32	Details
symgroupy-0.6.3-cp310-cp310-macosx_11_0_arm64.whl 821.5 kB May 15, 2026	CPython 3.10	CPython 3.10	macOS 11.0+ ARM64	Details

Total release size: 9.4 MB

Release files / symgroupy-0.6.3.tar.gz

Download URL	symgroupy-0.6.3.tar.gz
Size	16.1 kB
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Release files / symgroupy-0.6.3-cp312-cp312-win_amd64.whl

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Size	113.1 kB
Tags	CPython 3.12 Windows x86-64
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Release files / symgroupy-0.6.3-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Download URL	symgroupy-0.6.3-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Size	1.1 MB
Tags	CPython 3.12 Linux glibc 2.17+ x86-64
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Release files / symgroupy-0.6.3-cp312-cp312-manylinux_2_17_i686.manylinux2014_i686.whl

Download URL	symgroupy-0.6.3-cp312-cp312-manylinux_2_17_i686.manylinux2014_i686.whl
Size	1.1 MB
Tags	CPython 3.12 Linux glibc 2.17+ x86-32
SHA-256 checksum How to use checksums	`40a35fcf15b0cf63fe955c207c19d5d0b53ec4c387974716e560a2d2c236f6c0`
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Release files / symgroupy-0.6.3-cp312-cp312-macosx_11_0_arm64.whl

Download URL	symgroupy-0.6.3-cp312-cp312-macosx_11_0_arm64.whl
Size	899.7 kB
Tags	CPython 3.12 macOS 11.0+ ARM64
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Size	113.1 kB
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Download URL	symgroupy-0.6.3-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Size	1.1 MB
Tags	CPython 3.11 Linux glibc 2.17+ x86-64
SHA-256 checksum How to use checksums	`7ac74448d71537ee2bb17c8d3a35655405be2fbd3043d504b4ba2e79360c30b1`
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Release files / symgroupy-0.6.3-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl

Download URL	symgroupy-0.6.3-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl
Size	1.1 MB
Tags	CPython 3.11 Linux glibc 2.17+ x86-32
SHA-256 checksum How to use checksums	`079299400d48e95a9e48c4cbcfa8d61d9cb4a0b0e8a346453767fe3fc98851c3`
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Size	860.1 kB
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Release files / symgroupy-0.6.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Download URL	symgroupy-0.6.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Size	1.1 MB
Tags	CPython 3.10 Linux glibc 2.17+ x86-64
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Download URL	symgroupy-0.6.3-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl
Size	1.1 MB
Tags	CPython 3.10 Linux glibc 2.17+ x86-32
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Release files / symgroupy-0.6.3-cp310-cp310-macosx_11_0_arm64.whl

Download URL	symgroupy-0.6.3-cp310-cp310-macosx_11_0_arm64.whl
Size	821.5 kB
Tags	CPython 3.10 macOS 11.0+ ARM64
SHA-256 checksum How to use checksums	`de2df0a9fce84224032d9d9217f4fe0453e0c8b65300fe1ebc13199f7c19eb36`
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