Metadata-Version: 2.1
Name: geometric
Version: 0.8.9
Summary: Geometry optimization for quantum chemistry
Home-page: https://github.com/leeping/geomeTRIC
Author: Lee-Ping Wang, Chenchen Song
License: UNKNOWN
Description: # GeomeTRIC
        [![Build Status](https://travis-ci.org/leeping/geomeTRIC.svg?branch=master)](https://travis-ci.org/leeping/geomeTRIC)
        [![codecov](https://codecov.io/gh/leeping/geometric/branch/master/graph/badge.svg)](https://codecov.io/gh/leeping/geometric)
        
        This is an open-source geometry optimization code for quantum
        chemistry.  The code works by calling external software for the energy
        and gradient through wrapper functions.  Currently Q-Chem, TeraChem, 
        Psi4, and Molpro are supported.
        
        Authors: Lee-Ping Wang, Chenchen Song
        
        Contributors: Yudong Qiu (Psi4 engine); Sebastian Lee (Molpro engine); Daniel G. A. Smith (Testing framework); Chaya Stern (Travis, Conda)
        
        Contact Email: leeping@ucdavis.edu
        
        If this code has benefited your research, please support us by citing:
        
        Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with translation and rotation coordinates", J. Chem, Phys. 144, 214108.
        http://dx.doi.org/10.1063/1.4952956
        
        ## Quick Help
        
        Package dependencies are:
        Python 2.7, 3.6+
        NumPy, Scipy, NetworkX
        
        To install the code, run "python setup.py install".
        To execute the geometry optimizer, run "geometric-optimize".
        
        You will need a .xyz file for the coordinates and one of the supported 
        quantum chemistry software packages.  The supported packages are:
        TeraChem, Q-Chem, and Psi4.  You can also call Gromacs for MM forces.
        
        Please refer to the example calculations for how to run the code.  
        The commands to execute the code are contained in "command.sh".
        
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Description-Content-Type: text/markdown
