Installation

Download the dockonsurf directory and place it somewhere in your computer, by typing in your terminal:

git clone https://gitlab.com/lch_interfaces/dockonsurf

In order to be able to execute DockOnSurf by simply typing dockonsurf.py You need to add the DockOnSurf directory in your PATH. Assuming you download it in your $HOME directory, add $HOME/dockonsurf to your PATH variable by typing:

PATH="$PATH:$HOME/dockonsurf/"

If you downloaded it elsewhere, replace $HOME for the actual path where your DockOnSurf directory is (where you did the git clone command). If you want to permanently add the DockOnSurf directory in your PATH add PATH="$PATH:$HOME/dockonsurf/" at the end of your $HOME/.bashrc file.

DockOnSurf needs the python libraries listed under Requirements to be installed and available. The easiest way to do this is with the conda package and environment manager (see https://docs.conda.io/en/latest/). You can alternatively install them using pip except from RDKit, which is not available as its core routines are written in C.

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

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