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 >= 3.6
• Matplotlib ~= 3.2.1
• NumPy >= 1.16.6
• RDKit ~= 2019.9.3
• scikit-learn ~= 0.23.1
• HDBSCAN ~= 0.8.26
• ASE ~= 3.19.1
• NetworkX >= 2.4
• python-daemon ~= 2.2.4
• pymatgen ~= 2020.11.11
• 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 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)