geometric 0.9.6

Geometry optimization for quantum chemistry

# GeomeTRIC [](https://travis-ci.org/leeping/geomeTRIC) [](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: [e-mail]

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”.