Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_read
diff test-data/clusters.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 | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/clusters.txt Thu Aug 25 16:18:39 2022 +0000 @@ -0,0 +1,73 @@ + +**************************** +| | +| PYMUON-SUITE | +| MuAirss Clusters report | +| | +**************************** + +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) + +-------------------------- + + +========================== +