PoSym: A python library to analyze the symmetry of theoretical chemistry objects

PoSym is a Python library designed to analyze the symmetry of theoretical chemistry objects. These objects include geometrical symmetry (from atomic coordinates) functions defined in the basis of gaussians (molecular orbitals, wave functions, electronic densities) and vector properties (normal modes).

This library makes use of continuous symmetry ideas to offer a robust implementation that not depend on arbitrary parameters. The result of the computation is a Python symmetry object that contains the contribution to all Irreducible representations of the object expressed in the basis of the specified symmetry point group. This allows to analyze an object in the basis of any symmetry point group.

Features
- Use as simple calculator for irreducible representations supporting direct sum and product
- Determine symmetry of: 
  - normal modes 
  - functions defined in gaussian basis (molecular orbitals, electronic densities, operators)
  - wave functions defined as a slater determinant
  - wave functions defined as linear combination of slater determinants (Multi-reference/CI)
- Compatibility with PyQchem (http://www.github.com/abelcarreras/pyqchem)

Requisites
- numpy
- scipy
- pandas
- yaml