GASP is a genetic algorithm for structure and phase prediction written in Python and interfaced to GULP, LAMMPS and VASP. It can search for the structures of clusters, 2D materials, wires, and bulk materials and do both fixed-composition and phase diagram searches.

It is easiest to install GASP and all its dependencies into a conda environment. GASP makes extensive use of pymatgen, an open source Python library for materials analysis, and these instructions have been adapted from pymatgen. More details on installing pymatgen can be found at http://pymatgen.org/installation.html.

If pymatgen is already installed, steps 1-3 may be skipped.

Many computing clusters have Anaconda installed which shall be loaded as:

module load conda

or in some clusters it is:

module load python

Check if conda is loaded by:

conda info --envs

which shows all conda environments (if conda is loaded successfully).

If conda command not found, download and install the latest version of conda for your operating system from http://conda.pydata.org/miniconda.html. Although GASP is compatible with both Python 2.7 and 3.7, pymatgen recommends using Python >=3.7.

After completing the installation, create a new terminal in order for the environment variables added by conda to be loaded.

To create a new conda environment named 'my_gasp', type:

conda create --name my_gasp

When conda asks you:

proceed ([y]/n)?

Type 'y' and press Enter.

Now activate the environment so that packages can be installed into it:

conda activate my_gasp

Install pymatgen, which also installs other required dependencies - numpy, scipy, matplotlib

Note: The latest versions of pymatgen break parts of the GASP code. Until this is fixed, pin pymatgen (and some other packages) to v2020:

conda install -c conda-forge python=3.7 "numpy<1.20" pymatgen=2020 pyyaml=6 ruamel.yaml=0.16 dask dask-jobqueue

When searching for clusters and wires, GASP uses features of pymatgen that depend on openbabel. So if you plan to use GASP to search for clusters or wires, install openbabel in your conda environment (recommended):

conda install -c openbabel openbabel

For Mac, an additional step is needed in order to use the scripts included with GASP for making plots. These scripts depend on the matplotlib library, which requires a framework build of Python to run properly on Mac OS X. However, a regular Python build comes with conda by default. To install a framework build in your conda environment, type:

conda install python.app

See the 'Visualizing output' section of the the usage file for more information on making plots.

Clone the repository from github:

git clone [email protected]:salil91/GASP-python.git

Move into the 'GASP-python' directory and install using pip:

cd GASP-python
pip install .

If you plan to frequently edit the code, use the -e tag while installing GASP, to prevent having to re-install the package every time:

pip install -e .

See the usage file.

GASP-python is released under the MIT License:

Copyright (c) 2016-2017 Henniggroup Cornell/University of Florida

Permission is hereby granted, free of charge, to any person obtaining a copy of
this software and associated documentation files (the "Software"), to deal in
the Software without restriction, including without limitation the rights to
use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of
the Software, and to permit persons to whom the Software is furnished to do so,
subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS
FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR
COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER
IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN
CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

We try to follow the PEP8 coding style used by pymatgen: http://pymatgen.org/contributing.html#coding-guidelines

Benjamin Revard

Venkata Surya Chaitanya Kolluru

Richard G. Hennig