COnstrained Geometries simulate External Force
Project 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).
Webpage: https://gitedit.gitlab.io/cogef
Requirements
------------
* Python_ 2.7, 3.4-
* ASE_ (atomic simulation environment)
* NumPy_ (base N-dimensional array package)
Installation
------------
* Installation with pip::
$ sudo pip install --upgrade pip
$ python -m pip install ase-cogef
* Developer installation with git (no merge requests needed)
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 (merge requests needed)
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/
==============================================
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).
Webpage: https://gitedit.gitlab.io/cogef
Requirements
------------
* Python_ 2.7, 3.4-
* ASE_ (atomic simulation environment)
* NumPy_ (base N-dimensional array package)
Installation
------------
* Installation with pip::
$ sudo pip install --upgrade pip
$ python -m pip install ase-cogef
* Developer installation with git (no merge requests needed)
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 (merge requests needed)
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/
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