ase-cogef 23.6.1

Description:

asecogef 23.6.1

COGEF is an ASE based 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).
The initial version was developped by Oliver Brügner.
Website: https://cogef.gitlab.io/cogef

Requirements

Python 3.7
NumPy 1.16
ASE 3.18



Installation

Installation with pip:
$ python3 -m pip install --upgrade pip
$ python3 -m pip install --upgrade ase
$ python3 -m pip install --upgrade ase-cogef

Developer installation with git (when there is no need for merge requests)
Clone the repository (you need ssh keys):
$ git clone [email protected]:cogef/cogef.git
or if you do not have and do not want to create ssh keys, use:
$ git clone https://gitlab.com/cogef/cogef.git
In any case, 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/cogef/cogef and fork the project, then clone it
with your gitlab account name (you need ssh keys):
$ git clone [email protected]: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
Contact:
[email protected]


Example
See https://cogef.gitlab.io/cogef/tutorials/cogef.


Coverage
See https://cogef.gitlab.io/cogef/coverage-html.