... | ... | @@ -25,6 +25,10 @@ For testing the normalized **prototypes classification** one shall run `classify |
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https://analytics-toolkit.nomad-coe.eu/api/resolve/NcC8TDWGWCtQLhWeB2a1N8y9Q7y4r/Cx_ur73_FOgMaVin27w-dT6nh3dvN/section_run/section_system/0c?format=recursiveJson
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or
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https://analytics-toolkit.nomad-coe.eu/api/resolve/NcC8TDWGWCtQLhWeB2a1N8y9Q7y4r/CDr1v3DHDKNRb1PB79i5Mf4LPEqIx/section_run/section_system/0c?format=recursiveJson
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The program classifies the material on the basis of **prototypes** (stored in `structure_types.py` that can be imported from nomadcore in python-common). The output of the code for examplar cases is presented below:
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command:
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... | ... | @@ -37,26 +41,41 @@ INPUT: |
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"type": "nomad_section_2_0",
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"name": "section_system",
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"gIndex": 0,
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"uri": "nmd://NcC8TDWGWCtQLhWeB2a1N8y9Q7y4r/Cx_ur73_FOgMaVin27w-dT6nh3dvN/section_run/0c/section_system/0c",
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"atom_labels": [{"flatData":["In"],"shape":[1]}],
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"atom_positions": [{"flatData":[0.0,0.0,0.0],"shape":[1,3]}],
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"configuration_periodic_dimensions": [{"flatData":[true,true,true],"shape":[3]}],
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"simulation_cell": {"flatData":[-1.83172656E-10,1.83172656E-10,1.83172656E-10,1.83172656E-10,-1.83172656E-10,1.83172656E-10,1.83172656E-10,1.83172656E-10,-1.83172656E-10],"shape":[3,3]}
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"uri": "nmd://NcC8TDWGWCtQLhWeB2a1N8y9Q7y4r/CDr1v3DHDKNRb1PB79i5Mf4LPEqIx/section_run/0c/section_system/0c",
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"atom_labels": {"flatData":["Cl","Cl"],"shape":[2]},
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"atom_positions": {"flatData":[0.0,0.0,0.0,1.82678709E-10,1.0546960410939205E-10,1.96114275E-10],"shape":[2,3]},
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"atom_species": [17,17],
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"configuration_periodic_dimensions": [{"flatData":[true,true,true],"shape":[3]}],
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"configuration_raw_gid": "szLBA5_1qtdZt3a2l9FmX22hj1sAI",
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"lattice_vectors": {"flatData":[1.82678709E-10,-3.1640880600000004E-10,0.0,1.82678709E-10,3.1640880600000004E-10,-0.0,0.0,0.0,3.9222855E-10],"shape":[3,3]},
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"simulation_cell": {"flatData":[1.82678709E-10,-3.1640880600000004E-10,0.0,1.82678709E-10,3.1640880600000004E-10,-0.0,0.0,0.0,3.9222855E-10],"shape":[3,3]},
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"system_composition": "Cl2",
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"system_configuration_consistent": true,
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"system_reweighted_composition": "Cl100"
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}
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```
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OUTPUT:
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```
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{
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"type": "nomad_parse_events_1_0",
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"mainFileUri": "blabla",
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"parserInfo": {
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"name":"PrototypesNormalizer",
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"version":"1.0"
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},
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"events": [{
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"event":"openContext",
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"nomadUri":"nmd://NcC8TDWGWCtQLhWeB2a1N8y9Q7y4r/Cx_ur73_FOgMaVin27w-dT6nh3dvN/section_run/0c/section_system/0c"
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"nomadUri":"nmd://NcC8TDWGWCtQLhWeB2a1N8y9Q7y4r/CDr1v3DHDKNRb1PB79i5Mf4LPEqIx/section_run/0c/section_system/0c"
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}, {
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"event":"addValue",
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"gIndex":-1,
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"metaName":"prototype_label",
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"value":"229-W-cI2"
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"value":"194-Mg-hP2"
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}, {
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"event":"closeContext",
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"nomadUri":"nmd://NcC8TDWGWCtQLhWeB2a1N8y9Q7y4r/Cx_ur73_FOgMaVin27w-dT6nh3dvN/section_run/0c/section_system/0c"
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}
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"nomadUri":"nmd://NcC8TDWGWCtQLhWeB2a1N8y9Q7y4r/CDr1v3DHDKNRb1PB79i5Mf4LPEqIx/section_run/0c/section_system/0c"
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}],
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"parserStatus": "ParseSuccess"
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``` |
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\ No newline at end of file |