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Version 8 (Carles Marti, 10/02/2021 15:43) → Version 9/22 (Carles Marti, 10/02/2021 15:45)
h1. 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
h1. Requirements:
* "Python":http://www.python.org/) [Python](http://www.python.org/) >= 3.6
* "Matplotlib":https://matplotlib.org) [Matplotlib](https://matplotlib.org) ~= 3.2.1
* "NumPy":http://docs.scipy.org/doc/numpy/reference/) [NumPy](http://docs.scipy.org/doc/numpy/reference/) >= 1.16.6
* "RDKit":https://rdkit.org/) [RDKit](https://rdkit.org/) ~= 2019.9.3
* "scikit-learn":https://scikit-learn.org/) [scikit-learn](https://scikit-learn.org/) ~= 0.23.1
* "HDBSCAN":https://hdbscan.readthedocs.io/en/latest/basic_hdbscan.html) [HDBSCAN](https://hdbscan.readthedocs.io/en/latest/basic_hdbscan.html) ~= 0.8.26
* "ASE":https://wiki.fysik.dtu.dk/ase/) [ASE](https://wiki.fysik.dtu.dk/ase/) ~= 3.19.1
* "NetworkX":https://networkx.org/) [NetworkX](https://networkx.org/) >= 2.4
* "python-daemon":https://pypi.org/project/python-daemon/) [python-daemon](https://pypi.org/project/python-daemon/) ~= 2.2.4
* "pymatgen":https://pymatgen.org/) [pymatgen](https://pymatgen.org/) ~= 2020.11.11
* "pycp2k":https://github.com/SINGROUP/pycp2k) [pycp2k](https://github.com/SINGROUP/pycp2k) ~= 0.2.2
h1. Installation:
Download the @dockonsurf@ directory and place it somwhere in your computer:
<pre>
git clone http://forge.cbp.ens-lyon.fr/git/dockonsurf
</pre>
Assuming you download it in your @HOME@ directory, add @$HOME/dockonsurf@ to your @PATH@ variable and ensure all python libraries listed in Requirements are installed and available.
h1. Testing
(To be done)
h1. Contact
Submit an issue in:
https://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf/issues
Please send us bug-reports, patches, code, ideas and questions.
h1. Example
(To be done)
DockOnSurf is a program to automatically find the most stable geometry for molecules
on surfaces.
webpage: https://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf
h1. Requirements:
* "Python":http://www.python.org/) [Python](http://www.python.org/) >= 3.6
* "Matplotlib":https://matplotlib.org) [Matplotlib](https://matplotlib.org) ~= 3.2.1
* "NumPy":http://docs.scipy.org/doc/numpy/reference/) [NumPy](http://docs.scipy.org/doc/numpy/reference/) >= 1.16.6
* "RDKit":https://rdkit.org/) [RDKit](https://rdkit.org/) ~= 2019.9.3
* "scikit-learn":https://scikit-learn.org/) [scikit-learn](https://scikit-learn.org/) ~= 0.23.1
* "HDBSCAN":https://hdbscan.readthedocs.io/en/latest/basic_hdbscan.html) [HDBSCAN](https://hdbscan.readthedocs.io/en/latest/basic_hdbscan.html) ~= 0.8.26
* "ASE":https://wiki.fysik.dtu.dk/ase/) [ASE](https://wiki.fysik.dtu.dk/ase/) ~= 3.19.1
* "NetworkX":https://networkx.org/) [NetworkX](https://networkx.org/) >= 2.4
* "python-daemon":https://pypi.org/project/python-daemon/) [python-daemon](https://pypi.org/project/python-daemon/) ~= 2.2.4
* "pymatgen":https://pymatgen.org/) [pymatgen](https://pymatgen.org/) ~= 2020.11.11
* "pycp2k":https://github.com/SINGROUP/pycp2k) [pycp2k](https://github.com/SINGROUP/pycp2k) ~= 0.2.2
h1. Installation:
Download the @dockonsurf@ directory and place it somwhere in your computer:
<pre>
git clone http://forge.cbp.ens-lyon.fr/git/dockonsurf
</pre>
Assuming you download it in your @HOME@ directory, add @$HOME/dockonsurf@ to your @PATH@ variable and ensure all python libraries listed in Requirements are installed and available.
h1. Testing
(To be done)
h1. 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.
h1. Example
(To be done)