ase-cogef 21.0.0

COnstrained Geometries simulate External Force

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 [e-mail]: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 [e-mail]: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:

[e-mail]

Example

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

Coverage

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