Metadata-Version: 2.1
Name: pymsym
Version: 0.3.4
Summary: libmsym python binding
Keywords: symmetry,molecules,chemistry
Author-Email: Corin Wagen <corinwagen@gmail.com>
License: The MIT License (MIT)
        
        Copyright (c) 2015 Marcus Johansson
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
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        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
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        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Project-URL: Homepage, https://github.com/corinwagen/pymsym
Requires-Python: >=3.9
Provides-Extra: extra-deps
Requires-Dist: numpy>=1.19.2; extra == "extra-deps"
Description-Content-Type: text/markdown

# pymsym

libmsym is a C library dealing with point group symmetry in molecules. pymsym is its python interface.

## about
this library was originally developed by Marcus Johansson. the original library can be found [here](https://github.com/mcodev31/libmsym) and seems unmaintained - after reaching out to the initial authors, i've decided to fork this so i can maintain it.

## api

there are two high-level functions, ``pymsym.get_point_group()`` and ``pymsym.get_symmetry_number()``.

here's a simple introduction:

```
import pymsym

# water
atomic_numbers = [8, 1, 1]
positions = [
  [0.007544053252786398, 0.39774343371391296, 0.0],
  [-0.7671031355857849, -0.18439316749572754, 0.0],
  [0.7595590949058533, -0.21335026621818542, 0.0]
 ]

pymsym.get_point_group(atomic_numbers, positions) # returns C2v
print(pymsym.get_symmetry_number(atomic_numbers, positions) # returns 2
```

the original lower-level classes from libmsym can also be accessed (``pymsym.Element``, etc). 

## point groups

here's all the point groups that pymsym can handle. some of these haven't been tested very well, please let me know if there are issues. 

```
point_groups = [
    "C1", "Cs", "Ci", "C2", "C3", "C4", "C5", "C6", "C7", "C8",
    "D2", "D3", "D4", "D5", "D6", "D7", "D8", "C2v", "C3v", "C4v",
    "C5v", "C6v", "C7v", "C8v", "C2h", "C3h", "C4h", "C5h", "C6h",
    "C7h", "C8h", "D2h", "D3h", "D4h", "D5h", "D6h", "D7h", "D8h",
    "D2d", "D3d", "D4d", "D5d", "D6d", "D7d", "D8d", "S4", "S6",
    "S8", "T", "Th", "Td", "O", "Oh", "Cinfv", "Dinfh", "I", "Kh"
]
```


*Corin Wagen, 2024*
