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).
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/
==============================================
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/
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