Metadata-Version: 2.1
Name: Sella
Version: 0.1.1
Summary: UNKNOWN
Home-page: UNKNOWN
Author: Eric Hermes
Author-email: ehermes@sandia.gov
License: UNKNOWN
Description: # Sella
        
        Sella is a utility for finding first order saddle points
        
        An example script
        ```python
        #!/usr/bin/env python3
        
        from ase.build import fcc111, add_adsorbate
        from ase.calculators.emt import EMT
        
        from sella import Sella
        
        # Set up your system as an ASE atoms object
        slab = fcc111('Cu', (5, 5, 6), vacuum=7.5)
        add_adsorbate(slab, 'Cu', 2.0, 'bridge')
        
        # Define any constraints. Here we fix all atoms in the bottom half
        # of the slab.
        fix = [atom.index for atom in slab if atom.position[2] < slab.cell[2, 2] / 2.]
        
        # Set up your calculator
        slab.calc = EMT()
        
        # Set up a Sella Dynamics object
        dyn = Sella(slab,
                    constraints=dict(fix=fix),
                    trajectory='test_emt.traj')
        
        dyn.run(1e-3, 1000)
        ```
        
        If you are using Sella or you wish to use Sella, let me know!
        
        ## Documentation
        
        For more information on how to use Sella, please check the [wiki](https://github.com/zadorlab/sella/wiki).
        
        ## Support
        
        If you need help using Sella, please visit our [gitter support channel](https://gitter.im/zadorlab/sella),
        or open a GitHub issue.
        
        ## Acknowledgments
        
        This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division, as part of the Computational Chemistry Sciences Program.
        
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Cython
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Mathematics
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.5
Description-Content-Type: text/markdown
