Metadata-Version: 2.1
Name: ase-cogef
Version: 1.0.0
Summary: COnstrained Geometries simulate External Force
Home-page: https://wiki.fysik.dtu.dk/ase/cogef
Maintainer: GitEdit
Maintainer-email: oliver-bruegner@web.de
License: LGPLv2.1+
Description: COnstrained Geometries simulate External Force
        ==============================================
        
        COGEF is an ASE module which contains tools for simulating force-induced
        bond-breaking reactions based on the COnstrained Geometries simulate External
        Force (COGEF) method (Beyer, M. K. J. Chem. Phys. 2000, 112, 7307).
        
        Website: https://gitedit.gitlab.io/cogef
        
        
        Requirements
        ------------
        
        * Python_ 3.7
        * NumPy_ 1.16
        * ASE_ 3.18
        
        
        Installation
        ------------
        
        * Installation with pip::
        
          $ sudo pip install --upgrade pip
          $ # If you want to install ase with pip and the latest ase pypi release is
          $ # still equal to 3.17, install the newest ase version with the following
          $ # command
          $ pip install git+https://gitlab.com/ase/ase.git
          $ # In all cases you can install cogef with the next command
          $ pip install ase-cogef
        
        * Developer installation with git (when there is no need for merge requests)
        
        Clone the repository::
        
          $ git clone git@gitlab.com:GitEdit/cogef.git
        
        Add ``cogef`` folder to the $PYTHONPATH environment variable.
        Add ``cogef/bin`` folder to the $PATH environment variable.
        
        * Developer installation with git (when you may want to create merge requests)
        
        Go to https://gitlab.com/GitEdit/cogef and fork the project, then clone it
        with your gitlab account name::
        
          $ git clone git@gitlab.com:your-user-name/cogef.git
        
        Add ``cogef`` folder to the $PYTHONPATH environment variable.
        Add ``cogef/bin`` folder to the $PATH environment variable.
        
        Testing
        -------
        
        Please run the tests::
        
          $ cogef test
        
        
        Contact
        -------
        
        * Functional Nanosystems group::
        
          https://www.functional-nanosystems.uni-freiburg.de/People/PDWalter
        
        * Oliver Brügner::
        
          oliver.bruegner@fit.uni-freiburg.de
        
        
        Example
        -------
        
        See https://gitedit.gitlab.io/cogef/tutorials/cogef.
        
        
        .. _Python: http://www.python.org/
        .. _ASE: http://wiki.fysik.dtu.dk/ase
        .. _NumPy: http://docs.scipy.org/doc/numpy/reference/
        
Platform: unix
Classifier: Development Status :: 6 - Mature
Classifier: License :: OSI Approved :: GNU Lesser General Public License v2 or later (LGPLv2+)
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Topic :: Scientific/Engineering :: Physics
Provides-Extra: docs
