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  • nomad-labnomad-lab
  • nomad-FAIRnomad-FAIR
  • Issues
  • #492
Closed
Open
Issue created Feb 01, 2021 by Markus Scheidgen@mscheidgOwner3 of 3 checklist items completed3/3 checklist items

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",
                "doc_count": 104,
                "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",
                "doc_count": 62,
                "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": {
                    "total": 63,
                    "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"
                        }
                      }
                    ]
                  }
                }
              },
              {
                "key": "ff8C1I9LTuiNVu5fyPVxnw",
                "doc_count": 1,
                "example": {
                  "hits": {
                    "total": 1,
                    "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",
          "doc_count": 5,
          "uploads": {
            "doc_count_error_upper_bound": 0,
            "sum_other_doc_count": 0,
            "buckets": [
              {
                "key": "dkZ_BRDqSA2DeGsH3ItFyw",
                "doc_count": 4,
                "example": {
                  "hits": {
                    "total": 4,
                    "max_score": 1.0,
                    "hits": [
                      {
                        "_index": "fairdi_nomad_reprocess_v0_8",
                        "_type": "doc",
                        "_id": "Qp4sqtZIPs166omVKIJ4ahQgY4Ky",
                        "_score": 1.0,
                        "_source": {
                          "upload_id": "dkZ_BRDqSA2DeGsH3ItFyw",
                          "mainfile": "conv_ecut/Si.out0002",
                          "dft": {
                            "code_name": "ABINIT"
                          },
                          "calc_id": "Qp4sqtZIPs166omVKIJ4ahQgY4Ky"
                        }
                      }
                    ]
                  }
                }
              },
              {
                "key": "OKYOLQhlTUqF01c8fvoG2w",
                "doc_count": 1,
                "example": {
                  "hits": {
                    "total": 1,
                    "max_score": 1.0,
                    "hits": [
                      {
                        "_index": "fairdi_nomad_reprocess_v0_8",
                        "_type": "doc",
                        "_id": "Bh8qTWHtlTV_UpsD0_9gZmRKfOym",
                        "_score": 1.0,
                        "_source": {
                          "upload_id": "OKYOLQhlTUqF01c8fvoG2w",
                          "mainfile": "conv_kpt/Si.out0001",
                          "dft": {
                            "code_name": "ABINIT"
                          },
                          "calc_id": "Bh8qTWHtlTV_UpsD0_9gZmRKfOym"
                        }
                      }
                    ]
                  }
                }
              }
            ]
          }
        },
      ]
    },
    "errors": {
      "doc_count_error_upper_bound": 0,
      "sum_other_doc_count": 0,
      "buckets": [
        {
          "key": "no \"representative\" section system found",
          "doc_count": 24459
        }
      ]
    }
  }
}
Edited Feb 11, 2021 by Alvin Noe Ladines
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