Metadata-Version: 1.1
Name: qcl
Version: 0.0.2
Summary: Quantum Chemistry Laboratory
Home-page: https://github.com/ben-albrecht/qcl
Author: Ben Albrecht
Author-email: benalbrecht@pitt.edu
License: MIT
Download-URL: https://github.com/ben-albrecht/qcl/tarball/0.0.2
Description: qcl is a python package for managing the workflow and automating tasks that many computational chemists face on a daily basis. One could use the package as a set of scripts from the command line, but also could design a more specific workflow package based on qcl.
        
        Here are some features currently available:
        
            figs                Quick plots of convergence criteria given an outputfile
            conformers          Naive conformer generation in Python
            obconformers        Open Babel conformer generation wrapper
            stretch             Stretch product at bond-forming atoms for transition state initial guess.
            templates           Template file management
            minima              Find minimum energy among many outputfiles
            zmatrix             Generate Z-Matrix from xyzfile
        
        
        
        
Keywords: Quantum Chemistry
Platform: UNKNOWN
