Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_read
diff test-data/clustout-uep-kmeans.txt @ 4:40071ff77285 draft default tip
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit 70a4d37ecdf5d586703cfc509922311e95d3205c
author | muon-spectroscopy-computational-project |
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date | Tue, 18 Jul 2023 13:26:40 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/clustout-uep-kmeans.txt Tue Jul 18 13:26:40 2023 +0000 @@ -0,0 +1,66 @@ + +**************************** +| | +| PYMUON-SUITE | +| MuAirss Clusters report | +| | +**************************** + +Name: Si +Date: 2022-06-21 09:32:03.839222 +Structure file(s): input_structure.cell +Parameter file: params.yaml + +Clustering method: k-Means + k = 2 + + +******************* + +Clusters for Si: +CALCULATOR: uep + 2 clusters found + + + ----------- + Cluster 1 + ----------- + Structures: 12 + + Energy (eV): + Minimum Average StDev + -8.49 -8.49 0.00 + + Minimum energy structure: Si_1 + + + Structure list: + Si_1 Si_2 Si_5 Si_6 + Si_7 Si_8 Si_9 Si_10 + Si_11 Si_12 Si_13 Si_14 + + ----------- + Cluster 2 + ----------- + Structures: 2 + + Energy (eV): + Minimum Average StDev + -8.43 -8.43 0.00 + + Minimum energy structure: Si_3 + + + Structure list: + Si_3 Si_4 + + ---------- + + Similarity (ranked): + 1 <--> 2 (distance = 0.218) + +-------------------------- + + +========================== +