DockOnSurf¶

DockOnSurf is a program to automatically find the most stable geometry for molecules
on surfaces.

webpage: https://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf

Requirements:¶

• [Python](http://www.python.org/) >= 3.6
• [Matplotlib](https://matplotlib.org) ~= 3.2.1
• [NumPy](http://docs.scipy.org/doc/numpy/reference/) >= 1.16.6
• [RDKit](https://rdkit.org/) ~= 2019.9.3
• [scikit-learn](https://scikit-learn.org/) ~= 0.23.1
• [HDBSCAN](https://hdbscan.readthedocs.io/en/latest/basic_hdbscan.html) ~= 0.8.26
• [ASE](https://wiki.fysik.dtu.dk/ase/) ~= 3.19.1
• [NetworkX](https://networkx.org/) >= 2.4
• [python-daemon](https://pypi.org/project/python-daemon/) ~= 2.2.4
• [pymatgen](https://pymatgen.org/) ~= 2020.11.11
• [pycp2k](https://github.com/SINGROUP/pycp2k) ~= 0.2.2

Installation:¶

Download the ``dockonsurf`` directory and place it somwhere in your computer:
```
git clone http://forge.cbp.ens-lyon.fr/git/dockonsurf
```

Assuming you download it in your ``HOME``directory, add ``$HOME/dockonsurf`` to your ``PATH`` variable (assuming ``~/dockonsurf``
is where your DockOnSurf folder is) and ensure all python libraries listed
in Requirements are installed and available.

Testing¶

(To be done)

Contact¶

Submit an issue in:
https://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf/issues

Please send us bug-reports, patches, code, ideas and questions.

Example¶

(To be done)