Python module (component) to perform high-throughput first-principles calculation in XenonPy package.
XenonPy requires python 3.5 or later. Therefore, you should prepare python with that version.
In our module, we use pymatgen package in order to handle crystal structures on your computer.
If you have pip, you can install pymatgen as follows:
> pip install --user pymatgen
Our module (will) support calculation packages of GPAW and VASP. GPAW released under the GNU General Public License as published by the Free Software Foundation, so you can use it freely for any purposes with no licence fee. However, at present, VASP has higher performance and analysis software is more substantial.
Now, we are implementing the option to perform high-throughput calculation using VASP, and we intend to be able to select this when you want higher performances.
In order to use GPAW, you must install ASE, Libxc, BLAS/LAPACK and some high performance calculation package in python. (If you installed python via Anaconda or Homebrew packages, you should already have it!)
For more details, see Installation section in GPAW wiki.
In convenience, we show the link to the packages you need to perform first-principles calculation in our module.
GPAW
In preparation. (See samples, please.)
Clone this repository.
This module will be released under the BSD 3-Clause License.
Copyright (c) 2018-2019, Taku MURAKAMI
All rights reserved.
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modification, are permitted provided that the following conditions are met:
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Taku MURAKAMI@murakami17, master course student at Shizuoka university.
Please contant me via: e-mail or github issues.