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Commit 9d00a570 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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updating sample inputs

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test/examples/scalaOut1.txt
View file @ 9d00a570
[{
"program_name": ["FHI-aims"],
"program_version": ["081912"],
"XC_functional_name": ["GGA_C_PBE","GGA_X_PBE"],
"electronic_structure_method": ["DFT"],
"section_single_confguration_calculation.length": 1,
"energy_total.last": null,
"section_system.last": {
"type": "nomad_section_2_0",
"name": "section_system",
"gIndex": 0,
"uri": "nmd://N0jqPXU7FP2SaaH8sMvXrW0DZsK0Z/CGivpJxhUx8d3FzFw7jHDjE51ZlOK/section_run/0c/section_system/0c",
"atom_labels": {"flatData":["Au","Au","Au","O","O","H"],"shape":[6]},
"atom_positions": {"flatData":[4.903707E-10,5.365501E-10,5.622263000000001E-10,7.491290000000001E-10,5.132975E-10,5.667301E-10,9.918509000000001E-10,5.750429E-10,5.194042E-10,1.1977479E-9,5.786581000000001E-10,5.245453000000001E-10,1.2591336E-9,5.101932E-10,4.114972E-10,1.2846226E-9,4.2635300000000006E-10,4.542142E-10],"shape":[6,3]}
},
"section_repository_info.uri": null}]
"program_name": ["VASP"],
"program_version": ["4.6.35 3Apr08 complex parallel LinuxIFC"],
"XC_functional_name": ["GGA_X_PBE","GGA_C_PBE"],
"electronic_structure_method": ["DFT"],
"section_single_confguration_calculation.length": 4,
"energy_total.last": -2.1252266015678128E-18,
"main_file_uri": ["nmd://R-8wH3zpeTbJWH_0I0OjMFnAVK7IM/data/Cr_pvHgIn_d/TFCC013.CAB/vasprun.xml.relax1"],
"section_system.last": {
"type": "nomad_section_2_0",
"name": "section_system",
"gIndex": 4,
"uri": "nmd://N-8wH3zpeTbJWH_0I0OjMFnAVK7IM/CbQHyNc05YviUVJvMBCh2CHnC3lyh/section_run/0c/section_system/4c",
"atom_labels": {"flatData":["Cr","Hg","In","In"],"shape":[4]},
"atom_positions": {"flatData":[2.13301698E-10,0.0,2.187693555E-10,1.2924697071141057E-26,2.1330169799999996E-10,2.187693555E-10,0.0,0.0,0.0,0.0,0.0,4.37538711E-10],"shape":[4,3]},
"configuration_periodic_dimensions": [{"flatData":[true,true,true],"shape":[3]}],
"simulation_cell": {"flatData":[-2.13301698E-10,2.13301698E-10,4.37538711E-10,2.13301698E-10,-2.13301698E-10,4.37538711E-10,2.13301698E-10,2.13301698E-10,-4.37538711E-10],"shape":[3,3]}
},
"section_repository_info.uri": null}]
test/examples/scalaOut2.txt
View file @ 9d00a570
[{
"program_name": ["FHI-aims"],
"program_version": ["081912"],
"XC_functional_name": ["GGA_C_PBE","GGA_X_PBE"],
"electronic_structure_method": ["DFT"],
"section_single_confguration_calculation.length": 1,
"energy_total.last": null,
"section_system.last": {
"type": "nomad_section_2_0",
"name": "section_system",
"gIndex": 0,
"uri": "nmd://N0jqPXU7FP2SaaH8sMvXrW0DZsK0Z/CGivpJxhUx8d3FzFw7jHDjE51ZlOK/section_run/0c/section_system/0c",
"atom_labels": {"flatData":["Au","Au","Au","O","O","H"],"shape":[6]},
"atom_positions": {"flatData":[4.903707E-10,5.365501E-10,5.622263000000001E-10,7.491290000000001E-10,5.132975E-10,5.667301E-10,9.918509000000001E-10,5.750429E-10,5.194042E-10,1.1977479E-9,5.786581000000001E-10,5.245453000000001E-10,1.2591336E-9,5.101932E-10,4.114972E-10,1.2846226E-9,4.2635300000000006E-10,4.542142E-10],"shape":[6,3]}
},
"section_repository_info.uri": "nmd://N0jqPXU7FP2SaaH8sMvXrW0DZsK0Z/CGivpJxhUx8d3FzFw7jHDjE51ZlOK/section_repository_info/0c"
}]
"program_name": ["VASP"],
"program_version": ["4.6.35 3Apr08 complex parallel LinuxIFC"],
"XC_functional_name": ["GGA_X_PBE","GGA_C_PBE"],
"electronic_structure_method": ["DFT"],
"section_single_confguration_calculation.length": 3,
"energy_total.last": -5.645560367267864E-18,
"main_file_uri": ["nmd://R-8wH3zpeTbJWH_0I0OjMFnAVK7IM/data/Cr_pvHf_pvY_sv/TFCC012.BCA/vasprun.xml.relax2"],
"section_system.last": {
"type": "nomad_section_2_0",
"name": "section_system",
"gIndex": 3,
"uri": "nmd://N-8wH3zpeTbJWH_0I0OjMFnAVK7IM/CbkIH_8ZxLNEa40nunBc1WvMlyJSi/section_run/0c/section_system/3c",
"atom_labels": {"flatData":["Cr","Hf","Hf","Y"],"shape":[4]},
"atom_positions": {"flatData":[1.626318385E-10,1.626318385E-10,6.207437430000001E-10,0.0,0.0,7.716698041222046E-10,0.0,0.0,4.698176818777957E-10,1.626318385E-10,1.626318385E-10,2.0691458100000004E-10],"shape":[4,3]},
"configuration_periodic_dimensions": [{"flatData":[true,true,true],"shape":[3]}],
"simulation_cell": {"flatData":[3.25263677E-10,0.0,0.0,0.0,3.25263677E-10,0.0,0.0,0.0,8.276583240000002E-10],"shape":[3,3]}
},
"section_repository_info.uri": null}]
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