Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_read
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
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Thu, 25 Aug 2022 16:18:39 +0000 |
| parents | |
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--- /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) + +-------------------------- + + +========================== +