Current Release (v1.0.0)
The minimalist style of AFLOWπ makes it easy to install the software. One command to download the source code from its repository online, and two commands to enter the directory and to install AFLOWπ as an importable Python package. The setup.py in the base directory of the AFLOWπ source code tree is executed to build and make it importable in Python scripts. All the commands can be run interactively through any Python shell. Currently AFLOWπ includes three basic submodules: prep, run, scfuj to perform the basic calculations including ACBN0 and the generation of tight-binding hamiltonians. The regular expressions for interacting with a specific elec- tronic structure engine (pw.x for instance) are stored separately. In addition, the plot, aflowlib, db, retr modules can be used to extract, post-process, and export the computed quantities. The distribution also includes the pseudo module for pseudo-potential testing. A simple interface class allows for easy customization of calculation workflows using methods to instruct AFLOWπ to prepare the specific tasks.
AFLOWπ can be installed from the tarall or from its github repository. We are currently setting up packages to install all the software need to perform high-throughput calculations with AFLOWπ in a docker shell.