Metadata-Version: 1.0
Name: pygauss
Version: 0.1.3
Summary: PYthon GAUSSian DFT output analysis
Home-page: https://github.com/chrisjsewell/PyGauss
Author: Chris Sewell
Author-email: chrisj_sewell@hotmail.com
License: UNKNOWN
Description: 
        PyGauss
        =======
        
        A layer on top of cclib (v1.3), chemlab (v0.4) and pandas (v0.15.2) for analysis of gaussian DFT output
        
        The basic function of the API is to take in data files ouput from
        Gaussian for a particular system and analyse their outcome in terms of:
        
        -  Geometry alignment and,
        -  Electronic distribution  
        
        Example
        -------
        
        .. code:: python
        
            import pygauss.analysis as pg
            folder = pg.get_test_folder()
            
            analysis = pg.Analysis(folder)
            analysis.add_runs(headers=['Cation', 'Anion', 'Initial'], 
                              values=[['emim'], ['cl'], ['B', 'F']],
                init_pattern='CJS1_{0}-{1}_{2}_init.com',
                opt_pattern='CJS1_{0}-{1}_{2}_6-311+g-d-p-_gd3bj_opt-modredundant_unfrz.log',
                freq_pattern='CJS1_{0}-{1}_{2}_6-311+g-d-p-_gd3bj_freq_unfrz.log',
                nbo_pattern='CJS1_{0}-{1}_{2}_6-311+g-d-p-_gd3bj_pop-nbo-full-_unfrz.log')
            analysis
        
        
        
        .. parsed-literal::
        
              Anion Cation Initial
            0    cl   emim       B
            1    cl   emim       F
        
        
        
        .. code:: python
        
            analysis.add_basic_properties()
            analysis.add_mol_property('Energy (au)', 'get_optimisation_E', units='hartree')
            analysis
        
        
        
        .. parsed-literal::
        
              Anion Cation Initial                  Basis  Nbasis Optimised Conformer  Energy (au)
            0    cl   emim       B  6-311+G(d,p) (5D, 7F)     272      True      True     -805.105
            1    cl   emim       F  6-311+G(d,p) (5D, 7F)     272      True      True     -805.118
        
        
        
        .. code:: python
        
            from IPython.display import display
            mols = analysis.yield_mol_images(mtype='optimised',
                                align_to=[3,2,1], axis_length=0.3, 
                                rotations=[[0, 0, 90], [-90, 90, 0]])
            for mol in mols: display(mol)
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme/output_5_0.png  
        
        |
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme/output_5_1.png
        
        
        .. code:: python
        
            mols = analysis.yield_mol_images(mtype='nbo',
                                align_to=[3,2,1], axis_length=0.3, 
                                rotations=[[0, 0, 90], [-90, 90, 0]])
            for mol in mols: display(mol)
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme/output_6_0.png  
        
        |
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme/output_6_1.png
        
        
        
Platform: Any.
