annotate test-data/clusters.txt @ 2:eb6382889b92 draft

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit 6a07c4caed5ef35f35198d54ebafd7d1d6d60edb

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|                          |
|       PYMUON-SUITE       |
|  MuAirss Clusters report |
|                          |
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Name: si
Date: 2021-09-16 15:16:14.755024
Structure file(s): input.cell
Parameter file: params.yaml

Clustering method: Hierarchical
    t = 0.2


*******************

Clusters for si:
CALCULATOR: uep
	2 clusters found


	-----------
	Cluster 1
	-----------
	Structures: 40

	Energy (eV):
	Minimum		Average		StDev
	-8.49		-8.49		0.00

	Minimum energy structure: si_28


	Structure list:
	si_1	si_3	si_4	si_5	
	si_6	si_7	si_9	si_10	
	si_11	si_12	si_13	si_14	
	si_15	si_16	si_17	si_18	
	si_19	si_20	si_21	si_22	
	si_24	si_25	si_27	si_28	
	si_29	si_30	si_31	si_32	
	si_33	si_34	si_35	si_36	
	si_37	si_38	si_39	si_40	
	si_41	si_42	si_43	si_44	

	-----------
	Cluster 2
	-----------
	Structures: 4

	Energy (eV):
	Minimum		Average		StDev
	-8.43		-8.43		0.00

	Minimum energy structure: si_8


	Structure list:
	si_2	si_8	si_23	si_26	

	----------

	Similarity (ranked):
	1 <--> 2 (distance = 0.200)

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