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Version 4 (Carles Marti, 01/04/2020 16:40) → Version 5/22 (Carles Marti, 10/02/2021 15:37)

DockOnSurf
========== h1. Wiki

DockOnSurf is a program to automatically find To download the most stable geometry for molecules code:
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) http://cmartial@forge.cbp.ens-lyon.fr/git/dockonsurf