diff test-data/clustout-dftb.txt @ 0:49b6d76139da draft

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/clustout-dftb.txt	Thu Aug 25 16:18:39 2022 +0000
@@ -0,0 +1,90 @@
+
+****************************
+|                          |
+|       PYMUON-SUITE       |
+|  MuAirss Clusters report |
+|                          |
+****************************
+
+Name: Si
+Date: 2022-06-21 09:31:14.069470
+Structure file(s): input_structure.cell
+Parameter file: params.yaml
+
+Clustering method: Hierarchical
+    t = 0.2
+
+
+*******************
+
+Clusters for Si:
+CALCULATOR: dftb+
+	3 clusters found
+
+
+	-----------
+	Cluster 1
+	-----------
+	Structures: 27
+
+	Energy (eV):
+	Minimum		Average		StDev
+	-280.60		-280.60		0.00
+
+	Minimum energy structure: Si_2
+
+
+	Structure list:
+	Si_1	Si_2	Si_5	Si_7	
+	Si_8	Si_10	Si_12	Si_15	
+	Si_17	Si_19	Si_20	Si_21	
+	Si_22	Si_23	Si_27	Si_28	
+	Si_29	Si_30	Si_31	Si_32	
+	Si_33	Si_34	Si_35	Si_37	
+	Si_40	Si_41	Si_43	
+
+	-----------
+	Cluster 2
+	-----------
+	Structures: 3
+
+	Energy (eV):
+	Minimum		Average		StDev
+	-284.54		-284.54		0.00
+
+	Minimum energy structure: Si_9
+
+
+	Structure list:
+	Si_9	Si_25	Si_38	
+
+	-----------
+	Cluster 3
+	-----------
+	Structures: 14
+
+	Energy (eV):
+	Minimum		Average		StDev
+	-282.63		-282.63		0.00
+
+	Minimum energy structure: Si_42
+
+
+	Structure list:
+	Si_3	Si_4	Si_6	Si_11	
+	Si_13	Si_14	Si_16	Si_18	
+	Si_24	Si_26	Si_36	Si_39	
+	Si_42	Si_44	
+
+	----------
+
+	Similarity (ranked):
+	2 <--> 3 (distance = 1.917)
+	1 <--> 3 (distance = 2.056)
+	1 <--> 2 (distance = 3.951)
+
+--------------------------
+
+
+==========================
+