Resolve clarify-confusing-message-printed-during-cs
Summary of changes
- Added pretty table print module in io. (with api function print_table)
- Added
cs.print_tables()
- Added cutoffs.cutoff_matrix property which returns copy
Example output
from ase.build import bulk
from hiphive import ClusterSpace
from hiphive.cluster_filter import Cutoffs
atoms = bulk('Al')
cs = ClusterSpace(atoms, Cutoffs([[4.0, 3.0, 3.0, 3.0], [4.0, 3.0, 0.0, 0.0]]))
cs.print_tables()
Cutoff Matrix
body/order | 2 | 3 | 4 | 5
-----------------------------------
1 | - | - | - | -
2 | 4.0 | 3.0 | 3.0 | 3.0
3 | - | 3.0 | 0.0 | 0.0
Cluster counts
body/order | 2 | 3 | 4 | 5 | sum
-------------------------------------
1 | 1 | 0 | 1 | 0 | 2
2 | 12 | 24 | 36 | 48 | 120
3 | - | 24 | 0 | 0 | 24
sum | 13 | 48 | 37 | 48 |
Orbit counts
body/order | 2 | 3 | 4 | 5 | sum
---------------------------------
1 | 1 | 0 | 1 | 0 | 2
2 | 1 | 1 | 2 | 2 | 6
3 | - | 1 | 0 | 0 | 1
sum | 2 | 2 | 3 | 2 |
Eigentensor counts
body/order | 2 | 3 | 4 | 5 | sum
------------------------------------
1 | 1 | 0 | 2 | 0 | 3
2 | 3 | 5 | 18 | 28 | 54
3 | - | 7 | 0 | 0 | 7
sum | 4 | 12 | 20 | 28 |
Closes #243 (closed)
Edited by Erik Fransson