4. Calculation of correlation functions for derivative structures

Counting numbers of colored clusters

$(pyclupan)/features/correlation.py

optional arguments:
  -h, --help            show this help message and exit
  --derivative [DERIVATIVE [DERIVATIVE ...]]
                        Location of DSSet pkl files
  --clusters_yaml CLUSTERS_YAML
                        Location of clusters.yaml
  --poscars [POSCARS [POSCARS ...]]
                        POSCARs
  --n_cell_ub N_CELL_UB
                        Maximum number of cells
  --yaml                generating yaml file

(Examples)

1. Computing correlation functions in derivative structures

   $(pyclupan)/features/correlation.py --derivative ../1-derivative/derivative-all.pkl --clusters_yaml ../3-clusters/clusters.yaml
   

2. Examples for parsing correlation functions

   yaml = Yaml()
   cluster_set, target_ids, correlations, n_atoms_all \
           = yaml.parse_correlations_yaml('correlations.yaml')
   
   cluster_set, target_ids, correlations, n_atoms_all \
           = joblib.load('correlations.pkl')