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G O C I A

Global Optimizer for Clusters, Interfaces, and Adsorbates

GOCIA is a global optimization toolkit and Python modules specialized for sampling supported clusters, restructured interfaces and adsorbate configurations.

Copyright © 2020 Zisheng Zhang

Requirements

  • Python 3.6 or later
  • ASE and its dependencies
  • Natsort and LATEX (pdf report generation)

Installation

First, find the path to your Python site-packages by:

python -c 'import site; print(site.getsitepackages())

Then, simply download the GOCIA tarball and untar it into the site-packeges path:

wget https://github.com/zishengz/gocia/archive/master.zip
unzip master.zip
mv gocia-master/ $PYTHON_PKGS_PATH/gocia

After these, run the following line to test:

python -c 'import gocia'

If no error occurs, GOCIA should have been imported into your path!

Tutorial

under construction