Property-based optimization: A new property-based fitness function that optimizes for high signlet fission (SF) rate and low energy has been implemented
Integration with Simple: GAtor 1.2 is interfaced with the Simple code for calculating singlet fission rates to evaluate the SF-based fitness function. Scripts for preparing Simple inputs are provided with this verison
Python 3:All features from GAtor 1.0 written in Python 2 have been ported to Python 3 in the 1.1 release.
GAtor Package:GAtor 1.1 is now installed as Python Package, along with all of its external dependencies, usingsetuptoolsthrough thesetup.py file. Also distributed is the cgenarris library and the ibslib molecular crystal productivity Python library.
Fast Structure Checks:Faster structure checks which are responsible for determining if new child structures are physically reasonable molecular crystal structures have been ported from Genarris 2.0 into GAtor 1.1. These structure checks take into account the reduction of distances between intermolecular hydrogen bonds, as described in Genarris 2.0.
Radial Symmetry Functions (RSF) descriptor for clustering
Descriptors: radial distribution function (RDF), relative coordinate descriptor (RCD)
Energy evaluations with the Harris approximaiton: FHI-aims
Parallelization: subprocessing of FHI-aims, spawning of independent Genarris partitions (replicas) which communicate through I/O, multiprocessing within each replica for executing procedures such as structure generation batch