Metadata-Version: 2.1
Name: geometric
Version: 0.9.6
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.  MM optimizations are also possible
        using OpenMM and Gromacs.
        
        Authors: Lee-Ping Wang, Chenchen Song
        
        Contributors: Yudong Qiu (Psi4 engine, error handling); Daniel G. A. Smith (Testing framework, QCEngine JSON API); Sebastian Lee (Molpro engine); Chaya Stern (Travis, Conda); Qiming Sun (Custom engine); Alberto Gobbi (Batch energy/gradient, logging); Josh Horton (convergence criteria)
        
        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, 3.5+
        NumPy, Scipy, NetworkX
        
        To install the code from source, run "python setup.py install".
        To install the latest release from pip, run "pip install geometric".
        To install the latest release from conda-forge, run "conda install -c conda-forge geometric".
        
        To execute the geometry optimizer, run "geometric-optimize".
        Use "-h" to see the list of command line options.
        
        Generally, you will need a .xyz file for the coordinates and 
        one of the supported quantum chemistry software packages installed
        on your system.
        
        Supported QM packages are: TeraChem, Q-Chem, Molpro, and Psi4.
        Supported MM packages are: OpenMM, Gromacs.
        
        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
