A package for generating chemical environment graphs of surfaces
Project description
############ SURFGRAPHS README ########################
This is an example folder for the working of the SURFGRAPHS code:
website: https://surfgraph.readthedocs.io/en/latest/
The program requires, ase: 3.18.0 and python 3 and network X
Download the code either using git, pip or directly from gitlab. Instructions are present on the SURFGRAPHS website.
- The download should creat two folders in the installation directory: ‘bin’ and ‘surfgraph’. The ‘bin’ folder contains two python executables:
analyze_chem_env.py: This file contains functions to post process atoms object, especially simulations containing surfaces and adsorbates.
generate_sites.py: This file can be used to generate high coverage configurations of adsorbates on surfaces.
The ‘surfgraph’ folder contains the core files of the SURFGRAPH routines.
For tutorials, information on the working of the code and other details refer to the surfgraphs website listed above.
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