PYthon GAUSSian DFT output analysis
Project description
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
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')
analysisAnion Cation Initial 0 cl emim B 1 cl emim F
analysis.add_basic_properties()
analysis.add_mol_property('Energy (au)', 'get_optimisation_E', units='hartree')
analysisAnion 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
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)
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)
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