3. Counting numbers of colored clusters in derivative structuresΒΆ

Counting numbers of colored clusters

$(pyclupan)/features/count_clusters.py

usage: count_clusters.py [-h] [--derivative [DERIVATIVE [DERIVATIVE ...]]]
                     [--clusters_yaml CLUSTERS_YAML]
                     [--poscars [POSCARS [POSCARS ...]]]
                     [--n_cell_ub N_CELL_UB] [--yaml]

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. Counting number of colored clusters in derivative structures

    # Lattice ID 0: fcc lattice sites
$(pyclupan)/features/count_clusters.py --derivative ../1-derivative/derivative-all.pkl --clusters_yaml ../2-cluster/clusters.yaml

  2. Examples for parsing results of count_clusters

    yaml = Yaml()
cluster_set, orbit_sizes, target_ids, n_counts \
        = yaml.parse_count_clusters_yaml('count_clusters.yaml')

cluster_set, orbit_sizes, target_ids, n_counts \
        = joblib.load('count_clusters.pkl')