Metadata-Version: 1.0
Name: pygauss
Version: 0.1.16
Summary: PYthon GAUSSian Chemical Compuation Analysis
Home-page: https://github.com/chrisjsewell/PyGauss
Author: Chris Sewell
Author-email: chrisj_sewell@hotmail.com
License: GPL3
Description: 
        Python Gaussian Analysis Tool (PyGauss)
        =======================================
        
        PyGauss is designed to be an API for parsing one or more input/output
        files from a `Gaussian <http://www.gaussian.com/>`__ quantum chemical
        computation and provide functionality to assess **molecular geometry**
        and **electronic distribution** both visually and quantitatively.
        
        It is built on top of the
        `cclib <http://cclib.github.io/>`__/`chemview <http://chemview.readthedocs.org/en/latest/>`__/`chemlab <http://chemlab.readthedocs.org/en/latest/index.html>`__
        suite of packages and python scientific stack and is primarily designed
        to be used interactively in the `IPython
        Notebook <http://ipython.org/notebook.html>`__ (within which this readme
        was created). As shown below, a molecular optimisation can be assesed
        individually (much like in
        `gaussview <http://www.gaussian.com/g_prod/gv5b.htm>`__), but also as
        part of a group. The advantages of this package are then:
        
        -  Faster, more efficient analysis
        -  Reproducible analysis
        -  Trend analysis
        
        Instillation
        ------------
        
        **1.** The source code is available at
        `Github <https://github.com/chrisjsewell/PyGauss>`__, however, the
        recommended way to install PyGauss is to use the
        `Anaconda <http://continuum.io/downloads>`__ python distribution. Once
        downloaded a new environment can be created:
        
        ::
        
            conda create -n env python=2.7
        
        **2.(L/O)** If using Linux or OS X then chemlab has already been
        pre-built and can be installed as such:
        
        ::
        
            conda install -n env -c https://conda.binstar.org/gabrielelanaro chemlab    
        
        **3.** PyGauss is then available for installation from
        `PyPi <https://pypi.python.org/pypi/pygauss>`__ after some initial
        dependancy installs:
        
        ::
        
            conda install -n env pil 
            conda install -n env scipy
            activate env
            pip install pygauss
        
        **2.(W)** Unfortuantely Windows has no pre-built installer, and so there
        are a few more steps to install from Github (you need to download git):
        
        ::
        
            conda install -n env -c https://conda.binstar.org/gabrielelanaro cclib
        
            conda install -n env ipython-notebook
            conda install -n env numpy
            conda install -n env numba
            git clone https://github.com/gabrielelanaro/chemview
            cd chemview
            activate env
            pip install .
                
            git clone --recursive https://github.com/chemlab/chemlab.git
            pip install pyopengl==3.0.2
            python setup.py build_ext --inplace
            add chemlab folder path to PYTHONPATH environmental variable
        
        You should then be able to start an assessment in IPython Notebook
        starting with the following:
        
        .. code:: python
        
            from IPython.display import display
            %matplotlib inline
            import pygauss as pg
            folder = pg.get_test_folder()
        
        Single Molecule Analysis
        ------------------------
        
        A *molecule* can be created containg data about the inital geometry,
        optimisation process and analysis of the final configuration. Molecules
        can be viewed statically or interactively (not currently supported by
        Firefox).
        
        .. code:: python
        
            mol = pg.molecule.Molecule(folder,
                            init_fname='CJS1_emim-cl_B_init.com', 
                            opt_fname=['CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_opt-modredundant_difrz.log',
                                       'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_opt-modredundant_difrz_err.log',
                                       'CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_opt-modredundant_unfrz.log'],
                            freq_fname='CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_freq_unfrz.log',
                            nbo_fname='CJS1_emim-cl_B_6-311+g-d-p-_gd3bj_pop-nbo-full-_unfrz.log', 
                            alignto=[3,2,1])
            
            #mol.show_initial(active=True)
            display(mol.show_initial(zoom=0.5, rotations=[[0,0,90], [-90, 90, 0]]))
            display(mol.show_optimisation(ball_stick=True, rotations=[[0,0,90], [-90, 90, 0]]))
        
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_8_0.png
        
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_8_1.png
        
        
        Basic analysis of optimisation...
        
        .. code:: python
        
            print('Optimised? {0}, Conformer? {1}, Energy = {2} a.u.'.format(
                mol.is_optimised(), mol.is_conformer(), round(mol.get_optimisation_E(units='hartree'),3)))
            ax = mol.plot_optimisation_E(units='hartree')
            ax.get_figure().set_size_inches(3, 2)
        
        
        .. parsed-literal::
        
            Optimised? True, Conformer? True, Energy = -805.105 a.u.
            
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_10_1.png
        
        
        Geometric analysis...
        
        .. code:: python
        
            print 'Cl optimised polar coords from aromatic ring : ({0}, {1},{2})'.format(
                *[round(i, 2) for i in mol.calc_polar_coords_from_plane(20,3,2,1)])
            ax = mol.plot_opt_trajectory(20, [3,2,1])
            ax.set_title('Cl optimisation path')
            ax.get_figure().set_size_inches(4, 3)
        
        
        .. parsed-literal::
        
            Cl optimised polar coords from aromatic ring : (0.11, -116.42,-170.06)
            
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_12_1.png
        
        
        Potential Energy Scan analysis of geometric conformers...
        
        .. code:: python
        
            mol2 = pg.molecule.Molecule(folder, alignto=[3,2,1],
                        pes_fname=['CJS_emim_6311_plus_d3_scan.log', 
                                   'CJS_emim_6311_plus_d3_scan_bck.log'])   
            ax = mol2.plot_pes_scans([1,4,9,10], rotation=[0,0,90], img_pos='local_maxs', zoom=0.5)
            ax.set_title('Ethyl chain rotational conformer analysis')
            ax.get_figure().set_size_inches(7, 3)
        
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_14_0.png
        
        
        Natural Bond Orbital and Second Order Perturbation Theory analysis...
        
        .. code:: python
        
            print '+ve charge centre polar coords from aromatic ring: ({0} {1},{2})'.format(
                *[round(i, 2) for i in mol.calc_nbo_charge_center(3, 2, 1)])
            display(mol.show_nbo_charges(ball_stick=True, axis_length=0.4, 
                                          rotations=[[0,0,90], [-90, 90, 0]]))
            display(mol.show_SOPT_bonds(min_energy=15., rotations=[[0, 0, 90]]))
        
        
        .. parsed-literal::
        
            +ve charge centre polar coords from aromatic ring: (0.02 -51.77,-33.15)
            
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_16_1.png
        
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_16_2.png
        
        
        Multiple Computations Analysis
        ------------------------------
        
        Multiple computations, for instance of different starting conformations,
        can be grouped into an *Analysis* class.
        
        .. code:: python
        
            analysis = pg.analysis.Analysis(folder)
            df, errors = analysis.add_runs(headers=['Cation', 'Anion', 'Initial'], 
                                           values=[['emim'], ['cl'],
                                                   ['B', 'BE', 'BM', 'F', 'FE', 'FM']],
                        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')
            print 'Read Errors:', errors
        
        
        .. parsed-literal::
        
            Read Errors: [{'Cation': 'emim', 'Initial': 'FM', 'Anion': 'cl'}]
            
        
        The methods mentioned for indivdiual molecules can then be applied to
        all or a subset of these computations.
        
        .. code:: python
        
            analysis.add_mol_property_subset('Opt', 'is_optimised', rows=[2,3])
            analysis.add_mol_property('Energy (au)', 'get_optimisation_E', units='hartree')
            analysis.add_mol_property('Cation chain, $\\psi$', 'calc_dihedral_angle', [1, 4, 9, 10])
            analysis.add_mol_property('Cation Charge', 'calc_nbo_charge', range(1, 20))
            analysis.add_mol_property('Anion Charge', 'calc_nbo_charge', [20])
            analysis.add_mol_property(['Anion-Cation, $r$', 'Anion-Cation, $\\theta$', 'Anion-Cation, $\\phi$'], 
                                           'calc_polar_coords_from_plane', 3, 2, 1, 20)
            analysis
        
        
        
        
        .. parsed-literal::
        
              Anion Cation Initial   Opt  Energy (au)  Cation chain, $\psi$  Cation Charge  Anion Charge  Anion-Cation, $r$  Anion-Cation, $\theta$  Anion-Cation, $\phi$
            0    cl   emim       B   NaN     -805.105                80.794          0.888        -0.888              0.420                -123.392               172.515
            1    cl   emim      BE   NaN     -805.105                80.622          0.887        -0.887              0.420                -123.449               172.806
            2    cl   emim      BM  True     -805.104                73.103          0.874        -0.874              0.420                 124.121              -166.774
            3    cl   emim       F  True     -805.118               147.026          0.840        -0.840              0.420                  10.393                 0.728
            4    cl   emim      FE   NaN     -805.117                85.310          0.851        -0.851              0.417                 -13.254                -4.873
        
        
        
        RadViz is a way of visualizing multi-variate data.
        
        .. code:: python
        
            ax = analysis.plot_radviz_comparison('Anion', columns=range(4, 10))
        
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_23_0.png
        
        
        The KMeans algorithm clusters data by trying to separate samples in n
        groups of equal variance.
        
        .. code:: python
        
            kwargs = {'mtype':'optimised', 'align_to':[3,2,1], 
                        'rotations':[[0, 0, 90], [-90, 90, 0]],
                        'axis_length':0.3}
            def show_groups(df):
                for cat, gf in df.groupby('Category'):
                    print 'Category {0}:'.format(cat)
                    mols = analysis.yield_mol_images(rows=gf.index.tolist(), **kwargs)
                    for mol, row in zip(mols, gf.index.tolist()): 
                        print '(row {0})'.format(row)
                        display(mol)
            show_groups(analysis.calc_kmean_groups('Anion', 'cl', 4, columns=range(4, 10)))
        
        
        .. parsed-literal::
        
            Category 0:
            (row 0)
            
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_25_1.png
        
        
        .. parsed-literal::
        
            (row 1)
            
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_25_3.png
        
        
        .. parsed-literal::
        
            Category 1:
            (row 3)
            
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_25_5.png
        
        
        .. parsed-literal::
        
            Category 2:
            (row 2)
            
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_25_7.png
        
        
        .. parsed-literal::
        
            Category 3:
            (row 4)
            
        
        
        .. image:: https://github.com/chrisjsewell/PyGauss/raw/master/readme_images/output_25_9.png
        
        
        MORE TO COME!!
        
Keywords: chemistry gaussian dft
Platform: Any.
