Missing section system and section scc without parser error
At the end you find example calculations for each parser, where there are no parser errors, but still neither a section system nor section scc in the archive. At least with aims and exciting the numbers are lower with the old parsers.
Compared to the old parsers the differences in number roughly are
| code | missing systems | missing SCCs |
|---|---|---|
| aims | 4.000 | 4.000 |
| exciting | 71 | 1.1000 |
| abinit | 1.200 | 3 |
@ladinesa Please have a look at examples for:
-
aims -
exciting -
abinit
{
"took": 107,
"timed_out": false,
"_shards": {
"total": 5,
"successful": 5,
"skipped": 0,
"failed": 0
},
"hits": {
"total": 24461,
"max_score": 0.0,
"hits": []
},
"aggregations": {
"code-name": {
"doc_count_error_upper_bound": 0,
"sum_other_doc_count": 0,
"buckets": [
{
"key": "FHI-aims",
"doc_count": 21550,
"uploads": {
"doc_count_error_upper_bound": 25,
"sum_other_doc_count": 1373,
"buckets": [
{
"key": "x3XJQjRoSpWBcbt64-v_Wg",
"doc_count": 16592,
"example": {
"hits": {
"total": 16592,
"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "38o6zX9Nf8qJ0tXBN_ivHEv8-Dld",
"_score": 1.0,
"_source": {
"upload_id": "x3XJQjRoSpWBcbt64-v_Wg",
"mainfile": "to_Nomad/Matrix_embedded_2nm/Finite_differences/config_1273_p/control.out",
"dft": {
"code_name": "FHI-aims"
},
"calc_id": "38o6zX9Nf8qJ0tXBN_ivHEv8-Dld"
}
}
]
}
}
},
{
"key": "xKlQgmAtRD2zMMU-OFK27w",
"doc_count": 2702,
"example": {
"hits": {
"total": 2702,
"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "-swwMQilYhOVhxeO49gRLNHk2g9h",
"_score": 1.0,
"_source": {
"upload_id": "xKlQgmAtRD2zMMU-OFK27w",
"mainfile": "green_kubo_2/backups/backup.02762/calculations/errors/aims.190421.scalapack.mpi.x.80s-263927,co4426.out",
"dft": {
"code_name": "FHI-aims"
},
"calc_id": "-swwMQilYhOVhxeO49gRLNHk2g9h"
}
}
]
}
}
},
{
"key": "UIb4mzHbRS2pmIO1NjDZ0w",
"doc_count": 240,
"example": {
"hits": {
"total": 240,
"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "-smvxAYj3C12UcS9DxqjgZU1392a",
"_score": 1.0,
"_source": {
"upload_id": "UIb4mzHbRS2pmIO1NjDZ0w",
"mainfile": "ConvergenceParameters/TCNE_standing/system/PRECON_3.0/MIX_0.40/n_10/output.aims",
"dft": {
"code_name": "FHI-aims"
},
"calc_id": "-smvxAYj3C12UcS9DxqjgZU1392a"
}
}
]
}
}
},
{
"key": "UOm6k1H7SM6B60sSt9m1ow",
"doc_count": 182,
"example": {
"hits": {
"total": 182,
"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "u_vMwaOHo8qGV_x3MOsciq0L5P81",
"_score": 1.0,
"_source": {
"upload_id": "UOm6k1H7SM6B60sSt9m1ow",
"mainfile": "bulk_references/C/C_graphite/140708_Graphite_interlayer/HSE+MBD/lattice_c_6.860/aims.out.old",
"dft": {
"code_name": "FHI-aims"
},
"calc_id": "u_vMwaOHo8qGV_x3MOsciq0L5P81"
}
}
]
}
}
},
{
"key": "E00BJDb2TKeyioTrsePgpg",
"doc_count": 117,
"example": {
"hits": {
"total": 117,
"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "0mHnrwozwOPeb1-gnqacCzqwlLY3",
"_score": 1.0,
"_source": {
"upload_id": "E00BJDb2TKeyioTrsePgpg",
"mainfile": "Structure_Search/Substrates/(4, 2, -3, 3)/aims.out",
"dft": {
"code_name": "FHI-aims"
},
"calc_id": "0mHnrwozwOPeb1-gnqacCzqwlLY3"
}
}
]
}
}
},
{
"key": "UmaA5mM7SPS5fu7w8ZFwLg",
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"example": {
"hits": {
"total": 104,
"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "0CmBql1OUmO2wPfXYc19Y2iSAsvU",
"_score": 1.0,
"_source": {
"upload_id": "UmaA5mM7SPS5fu7w8ZFwLg",
"mainfile": "mnt/lxfs2/scratch/mazheika/for_sergey/part2/NiO/cluster/Ni19O14/0.0/charge+10/NiO-really.out-0.82-0.01",
"dft": {
"code_name": "FHI-aims"
},
"calc_id": "0CmBql1OUmO2wPfXYc19Y2iSAsvU"
}
}
]
}
}
},
{
"key": "YXUIZpw5RJyV3LAsFI2MmQ",
"doc_count": 68,
"example": {
"hits": {
"total": 68,
"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "Ww15MpWMgMwVA0eT1h6Mcag2nPEi",
"_score": 1.0,
"_source": {
"upload_id": "YXUIZpw5RJyV3LAsFI2MmQ",
"mainfile": "SrTiO3/110/Ne2-tests4.5/0.25/PBE-light+tight-rho2-kerker.out",
"dft": {
"code_name": "FHI-aims"
},
"calc_id": "Ww15MpWMgMwVA0eT1h6Mcag2nPEi"
}
}
]
}
}
},
{
"key": "hSVvPAypRVmhmJB6Nuhnbw",
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"example": {
"hits": {
"total": 62,
"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "yRErQhwxLuKyauIXf-_-O0YXuXrO",
"_score": 1.0,
"_source": {
"upload_id": "hSVvPAypRVmhmJB6Nuhnbw",
"mainfile": "58_Ce/cebulk/real-space/fcc/fm/k_04/tier1/pbe0/restart_2.3/2.65/Ce.out",
"dft": {
"code_name": "FHI-aims"
},
"calc_id": "yRErQhwxLuKyauIXf-_-O0YXuXrO"
}
}
]
}
}
},
{
"key": "6cZnVKTLRIq27IATPtQNmQ",
"doc_count": 56,
"example": {
"hits": {
"total": 56,
"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "3I0Kmn7Hh5LYqtqh1Nz1akaRTumv",
"_score": 1.0,
"_source": {
"upload_id": "6cZnVKTLRIq27IATPtQNmQ",
"mainfile": "scgw0/HCN/tier_2.out",
"dft": {
"code_name": "FHI-aims"
},
"calc_id": "3I0Kmn7Hh5LYqtqh1Nz1akaRTumv"
}
}
]
}
}
},
{
"key": "X2LLO0gKRvm75OMSihIZHA",
"doc_count": 54,
"example": {
"hits": {
"total": 54,
"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "685nNqKQlrVwFNCIlO16BdmWtbWR",
"_score": 1.0,
"_source": {
"upload_id": "X2LLO0gKRvm75OMSihIZHA",
"mainfile": "Mg2Ox/O7/str78/pbe0.out",
"dft": {
"code_name": "FHI-aims"
},
"calc_id": "685nNqKQlrVwFNCIlO16BdmWtbWR"
}
}
]
}
}
}
]
}
},
{
"key": "exciting",
"doc_count": 64,
"uploads": {
"doc_count_error_upper_bound": 0,
"sum_other_doc_count": 0,
"buckets": [
{
"key": "TVT2lO_wSj-MQ_2rzG1XiA",
"doc_count": 63,
"example": {
"hits": {
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"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "4Pqp6hHDmjuq7DxhdTLq6yj2T0DQ",
"_score": 1.0,
"_source": {
"upload_id": "TVT2lO_wSj-MQ_2rzG1XiA",
"mainfile": "1_2/Q0106_0506_0000_MOD005_DISP09/.INFOXS_par002.OUT",
"dft": {
"code_name": "exciting"
},
"calc_id": "4Pqp6hHDmjuq7DxhdTLq6yj2T0DQ"
}
}
]
}
}
},
{
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"example": {
"hits": {
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"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "7xVdVq0MpZe3QKP64Ylg8tZDSLuR",
"_score": 1.0,
"_source": {
"upload_id": "ff8C1I9LTuiNVu5fyPVxnw",
"mainfile": "AB@Graphene/interface/trans/BSE/ip/calc/INFOXS.OUT",
"dft": {
"code_name": "exciting"
},
"calc_id": "7xVdVq0MpZe3QKP64Ylg8tZDSLuR"
}
}
]
}
}
}
]
}
},
{
"key": "ABINIT",
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"uploads": {
"doc_count_error_upper_bound": 0,
"sum_other_doc_count": 0,
"buckets": [
{
"key": "dkZ_BRDqSA2DeGsH3ItFyw",
"doc_count": 4,
"example": {
"hits": {
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"max_score": 1.0,
"hits": [
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"_type": "doc",
"_id": "Qp4sqtZIPs166omVKIJ4ahQgY4Ky",
"_score": 1.0,
"_source": {
"upload_id": "dkZ_BRDqSA2DeGsH3ItFyw",
"mainfile": "conv_ecut/Si.out0002",
"dft": {
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},
"calc_id": "Qp4sqtZIPs166omVKIJ4ahQgY4Ky"
}
}
]
}
}
},
{
"key": "OKYOLQhlTUqF01c8fvoG2w",
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"example": {
"hits": {
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"max_score": 1.0,
"hits": [
{
"_index": "fairdi_nomad_reprocess_v0_8",
"_type": "doc",
"_id": "Bh8qTWHtlTV_UpsD0_9gZmRKfOym",
"_score": 1.0,
"_source": {
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"mainfile": "conv_kpt/Si.out0001",
"dft": {
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},
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}
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}
}
]
}
},
]
},
"errors": {
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"sum_other_doc_count": 0,
"buckets": [
{
"key": "no \"representative\" section system found",
"doc_count": 24459
}
]
}
}
}