Impurity embedding for ML: Part1: Data generation: v01: Step5: Classification

Author: johannes.wasmer@gmail.com.

Version: v01.

Date: see repository.

Description:

• generate a dataset of impurity embeddings into elemental crystals for machine learning the starting potential.
• Done in three steps:
  1. Preparation: group & structure creation
  2. Host systems generation
  3. Host GF write-out
  4. Impurity calculations
  5. Results classification & inspection
• Each notebook is self-contained. If the previous nb was run at least once, the next can be run independently.
• original by p.ruessmann@fz-juelich.de, adapted by wasmer Dec20 - Jan21.
• development notes can be found in appendix notebook.

The purpose of this notebook is to collect all results of Step4, to classify and inspect them.

Loading BokehJS ...

ScaleFactorElements: Info: 1) Attribute 'structures' is uninitialized. Initialize manually after having created respective structures group before usage.

Date of this report:

'2021-10-07 05:25:53.681072+00:00'

Some database statistics

TODO Use the aiida-jutools sisclab2020 project notebooks for this instead.

{'Node': 559610,
 'CalculationNode': 143329,
 'CalcFunctionNode': 110556,
 'CalcJobNode': 32773,
 'WorkflowNode': 31711,
 'WorkFunctionNode': 191,
 'WorkChainNode': 31520}

Make sure groups are sums of their subgroups

{   'hih': {   '0.8': {   'None': 75,
                          'failed': 40,
                          'finished_ok': {   'None': 35,
                                             'converged': 35,
                                             'not_converged': 0}},
               '0.9': {   'None': 61,
                          'failed': 26,
                          'finished_ok': {   'None': 35,
                                             'converged': 35,
                                             'not_converged': 0}},
               '1.0': {   'None': 46,
                          'failed': 12,
                          'finished_ok': {   'None': 34,
                                             'converged': 34,
                                             'not_converged': 0}},
               '1.1': {   'None': 58,
                          'failed': 23,
                          'finished_ok': {   'None': 35,
                                             'converged': 35,
                                             'not_converged': 0}},
               '1.2': {   'None': 57,
                          'failed': 21,
                          'finished_ok': {   'None': 36,
                                             'converged': 35,
                                             'not_converged': 1}},
               'None': {   'None': 297,
                           'failed': 122,
                           'finished_ok': {   'None': 175,
                                              'converged': 174,
                                              'not_converged': 1}}},
    'host': {   '0.8': {   'None': 40,
                           'failed': 2,
                           'finished_ok': {   'None': 38,
                                              'converged': 33,
                                              'not_converged': 5}},
                '0.9': {   'None': 39,
                           'failed': 1,
                           'finished_ok': {   'None': 38,
                                              'converged': 33,
                                              'not_converged': 5}},
                '1.0': {   'None': 38,
                           'failed': 0,
                           'finished_ok': {   'None': 38,
                                              'converged': 36,
                                              'not_converged': 2}},
                '1.1': {   'None': 38,
                           'failed': 0,
                           'finished_ok': {   'None': 38,
                                              'converged': 37,
                                              'not_converged': 1}},
                '1.2': {   'None': 38,
                           'failed': 0,
                           'finished_ok': {   'None': 38,
                                              'converged': 36,
                                              'not_converged': 2}},
                'None': {   'None': 193,
                            'failed': 3,
                            'finished_ok': {   'None': 190,
                                               'converged': 175,
                                               'not_converged': 15}}},
    'imp': {   '0.8': {   'None': 1927,
                          'failed': 592,
                          'finished_ok': {   'None': 1335,
                                             'converged': 1195,
                                             'not_converged': 140}},
               '0.9': {   'None': 2127,
                          'failed': 369,
                          'finished_ok': {   'None': 1758,
                                             'converged': 1664,
                                             'not_converged': 94}},
               '1.0': {   'None': 2053,
                          'failed': 287,
                          'finished_ok': {   'None': 1766,
                                             'converged': 1725,
                                             'not_converged': 41}},
               '1.1': {   'None': 2124,
                          'failed': 278,
                          'finished_ok': {   'None': 1846,
                                             'converged': 1820,
                                             'not_converged': 26}},
               '1.2': {   'None': 2182,
                          'failed': 366,
                          'finished_ok': {   'None': 1816,
                                             'converged': 1766,
                                             'not_converged': 50}},
               'None': {   'None': 10413,
                           'failed': 1892,
                           'finished_ok': {   'None': 8521,
                                              'converged': 8170,
                                              'not_converged': 351}}}}

---------------------------------------------------------------------------
KeyError                                  Traceback (most recent call last)
/tmp/ipykernel_1330118/4049868220.py in <module>
      1 # now check if sum(subgroup nodes) = group nodes
      2 for tg in topgroup_handles:
----> 3     num_sf_base = num[tg][None][None]
      4     sum_sf = 0
      5     for sf in loop_scale_factors:

KeyError: None

Classify & group results by finished_ok / failed

Do this each time after having run one of the Step2-Step4 submission loops! Reason: some postprocessing methods rely on assumption that subgroups finished_ok / failed are always up to date with their base group. Cannot do this in the submission loop, since workchains must be finished first.

Can use this to check progress in duplicate submission notebook.

============================================================
============================================================
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 193 processes.
Process classification counts 
Step2 'host', scale_factor=None:

Total terminated: 193.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 190,
            "233": 3
        }
    },
    "process_label": {
        "kkr_scf_wc": 193
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/host_scf'...
Info: ProcessClassifier.subgroup_classified_results(): Added 190 processes to subgroup 'imp_embeddings_for_ml/host_scf/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 3 processes to subgroup 'imp_embeddings_for_ml/host_scf/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/host_scf'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 40 processes.
Process classification counts 
Step2 'host', scale_factor=0.8:

Total terminated: 40.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 38,
            "233": 2
        }
    },
    "process_label": {
        "kkr_scf_wc": 40
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/host_scf/scale_factor_0.8'...
Info: ProcessClassifier.subgroup_classified_results(): Added 38 processes to subgroup 'imp_embeddings_for_ml/host_scf/scale_factor_0.8/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 2 processes to subgroup 'imp_embeddings_for_ml/host_scf/scale_factor_0.8/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/host_scf/scale_factor_0.8'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 39 processes.
Process classification counts 
Step2 'host', scale_factor=0.9:

Total terminated: 39.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 38,
            "233": 1
        }
    },
    "process_label": {
        "kkr_scf_wc": 39
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/host_scf/scale_factor_0.9'...
Info: ProcessClassifier.subgroup_classified_results(): Added 38 processes to subgroup 'imp_embeddings_for_ml/host_scf/scale_factor_0.9/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 1 processes to subgroup 'imp_embeddings_for_ml/host_scf/scale_factor_0.9/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/host_scf/scale_factor_0.9'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 38 processes.
Process classification counts 
Step2 'host', scale_factor=1.0:

Total terminated: 38.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 38
        }
    },
    "process_label": {
        "kkr_scf_wc": 38
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/host_scf/scale_factor_1.0'...
Info: ProcessClassifier.subgroup_classified_results(): Added 38 processes to subgroup 'imp_embeddings_for_ml/host_scf/scale_factor_1.0/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 0 processes to subgroup 'imp_embeddings_for_ml/host_scf/scale_factor_1.0/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/host_scf/scale_factor_1.0'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 38 processes.
Process classification counts 
Step2 'host', scale_factor=1.1:

Total terminated: 38.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 38
        }
    },
    "process_label": {
        "kkr_scf_wc": 38
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/host_scf/scale_factor_1.1'...
Info: ProcessClassifier.subgroup_classified_results(): Added 38 processes to subgroup 'imp_embeddings_for_ml/host_scf/scale_factor_1.1/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 0 processes to subgroup 'imp_embeddings_for_ml/host_scf/scale_factor_1.1/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/host_scf/scale_factor_1.1'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 38 processes.
Process classification counts 
Step2 'host', scale_factor=1.2:

Total terminated: 38.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 38
        }
    },
    "process_label": {
        "kkr_scf_wc": 38
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/host_scf/scale_factor_1.2'...
Info: ProcessClassifier.subgroup_classified_results(): Added 38 processes to subgroup 'imp_embeddings_for_ml/host_scf/scale_factor_1.2/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 0 processes to subgroup 'imp_embeddings_for_ml/host_scf/scale_factor_1.2/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/host_scf/scale_factor_1.2'.
============================================================
============================================================
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 297 processes.
Process classification counts 
Step3 'hih', scale_factor=None:

Total terminated: 297.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 175,
            "144": 101,
            "145": 21
        }
    },
    "process_label": {
        "kkr_imp_wc": 297
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/host_gf'...
Info: ProcessClassifier.subgroup_classified_results(): Added 175 processes to subgroup 'imp_embeddings_for_ml/host_gf/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 122 processes to subgroup 'imp_embeddings_for_ml/host_gf/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/host_gf'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 75 processes.
Process classification counts 
Step3 'hih', scale_factor=0.8:

Total terminated: 75.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 35,
            "144": 40
        }
    },
    "process_label": {
        "kkr_imp_wc": 75
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/host_gf/scale_factor_0.8'...
Info: ProcessClassifier.subgroup_classified_results(): Added 35 processes to subgroup 'imp_embeddings_for_ml/host_gf/scale_factor_0.8/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 40 processes to subgroup 'imp_embeddings_for_ml/host_gf/scale_factor_0.8/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/host_gf/scale_factor_0.8'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 61 processes.
Process classification counts 
Step3 'hih', scale_factor=0.9:

Total terminated: 61.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 35,
            "144": 25,
            "145": 1
        }
    },
    "process_label": {
        "kkr_imp_wc": 61
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/host_gf/scale_factor_0.9'...
Info: ProcessClassifier.subgroup_classified_results(): Added 35 processes to subgroup 'imp_embeddings_for_ml/host_gf/scale_factor_0.9/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 26 processes to subgroup 'imp_embeddings_for_ml/host_gf/scale_factor_0.9/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/host_gf/scale_factor_0.9'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 46 processes.
Process classification counts 
Step3 'hih', scale_factor=1.0:

Total terminated: 46.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 34,
            "144": 12
        }
    },
    "process_label": {
        "kkr_imp_wc": 46
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/host_gf/scale_factor_1.0'...
Info: ProcessClassifier.subgroup_classified_results(): Added 34 processes to subgroup 'imp_embeddings_for_ml/host_gf/scale_factor_1.0/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 12 processes to subgroup 'imp_embeddings_for_ml/host_gf/scale_factor_1.0/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/host_gf/scale_factor_1.0'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 58 processes.
Process classification counts 
Step3 'hih', scale_factor=1.1:

Total terminated: 58.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "145": 9,
            "144": 14,
            "0": 35
        }
    },
    "process_label": {
        "kkr_imp_wc": 58
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/host_gf/scale_factor_1.1'...
Info: ProcessClassifier.subgroup_classified_results(): Added 35 processes to subgroup 'imp_embeddings_for_ml/host_gf/scale_factor_1.1/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 23 processes to subgroup 'imp_embeddings_for_ml/host_gf/scale_factor_1.1/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/host_gf/scale_factor_1.1'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 57 processes.
Process classification counts 
Step3 'hih', scale_factor=1.2:

Total terminated: 57.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "145": 11,
            "144": 10,
            "0": 36
        }
    },
    "process_label": {
        "kkr_imp_wc": 57
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/host_gf/scale_factor_1.2'...
Info: ProcessClassifier.subgroup_classified_results(): Added 36 processes to subgroup 'imp_embeddings_for_ml/host_gf/scale_factor_1.2/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 21 processes to subgroup 'imp_embeddings_for_ml/host_gf/scale_factor_1.2/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/host_gf/scale_factor_1.2'.
============================================================
============================================================
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 10413 processes.
Process classification counts 
Step4 'imp', scale_factor=None:

Total terminated: 10413.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 8521,
            "144": 1465,
            "145": 427
        }
    },
    "process_label": {
        "kkr_imp_wc": 10413
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/imp'...
Info: ProcessClassifier.subgroup_classified_results(): Added 8521 processes to subgroup 'imp_embeddings_for_ml/imp/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 1892 processes to subgroup 'imp_embeddings_for_ml/imp/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/imp'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 1927 processes.
Process classification counts 
Step4 'imp', scale_factor=0.8:

Total terminated: 1927.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 1335,
            "144": 505,
            "145": 87
        }
    },
    "process_label": {
        "kkr_imp_wc": 1927
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/imp/scale_factor_0.8'...
Info: ProcessClassifier.subgroup_classified_results(): Added 1335 processes to subgroup 'imp_embeddings_for_ml/imp/scale_factor_0.8/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 592 processes to subgroup 'imp_embeddings_for_ml/imp/scale_factor_0.8/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/imp/scale_factor_0.8'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 2127 processes.
Process classification counts 
Step4 'imp', scale_factor=0.9:

Total terminated: 2127.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 1758,
            "144": 308,
            "145": 61
        }
    },
    "process_label": {
        "kkr_imp_wc": 2127
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/imp/scale_factor_0.9'...
Info: ProcessClassifier.subgroup_classified_results(): Added 1758 processes to subgroup 'imp_embeddings_for_ml/imp/scale_factor_0.9/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 369 processes to subgroup 'imp_embeddings_for_ml/imp/scale_factor_0.9/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/imp/scale_factor_0.9'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 2053 processes.
Process classification counts 
Step4 'imp', scale_factor=1.0:

Total terminated: 2053.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 1766,
            "145": 84,
            "144": 203
        }
    },
    "process_label": {
        "kkr_imp_wc": 2053
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/imp/scale_factor_1.0'...
Info: ProcessClassifier.subgroup_classified_results(): Added 1766 processes to subgroup 'imp_embeddings_for_ml/imp/scale_factor_1.0/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 287 processes to subgroup 'imp_embeddings_for_ml/imp/scale_factor_1.0/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/imp/scale_factor_1.0'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 2124 processes.
Process classification counts 
Step4 'imp', scale_factor=1.1:

Total terminated: 2124.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "0": 1846,
            "144": 148,
            "145": 130
        }
    },
    "process_label": {
        "kkr_imp_wc": 2124
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/imp/scale_factor_1.1'...
Info: ProcessClassifier.subgroup_classified_results(): Added 1846 processes to subgroup 'imp_embeddings_for_ml/imp/scale_factor_1.1/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 278 processes to subgroup 'imp_embeddings_for_ml/imp/scale_factor_1.1/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/imp/scale_factor_1.1'.
----------------------------------------
Info: ProcessClassifier.classify(): Starting classification ...
Info: ProcessClassifier.classify(): Classified 2182 processes.
Process classification counts 
Step4 'imp', scale_factor=1.2:

Total terminated: 2182.
Total not terminated: 0.

{
    "process_state": {
        "created": 0,
        "running": 0,
        "waiting": 0,
        "excepted": 0,
        "killed": 0,
        "finished": {
            "145": 65,
            "144": 301,
            "0": 1816
        }
    },
    "process_label": {
        "kkr_imp_wc": 2182
    }
}
Info: ProcessClassifier.subgroup_classified_results(): Starting subgrouping processes by process state beneath base group 'imp_embeddings_for_ml/imp/scale_factor_1.2'...
Info: ProcessClassifier.subgroup_classified_results(): Added 1816 processes to subgroup 'imp_embeddings_for_ml/imp/scale_factor_1.2/finished_ok'
Info: ProcessClassifier.subgroup_classified_results(): Added 366 processes to subgroup 'imp_embeddings_for_ml/imp/scale_factor_1.2/failed'
Info: ProcessClassifier.subgroup_classified_results(): Finished subgrouping processes beneath base group 'imp_embeddings_for_ml/imp/scale_factor_1.2'.

Further subdivide finished_ok groups into conerged / not_converged.

Can't do this in jutools process classifier cause this is kkr-specific.

Note: This is last-minute thesis submission code. Should be refactored into a module with load_or_create paradigm.

True

============================================================
============================================================
step=2, group_handle='host':

sf_top_count=190
	conv_suffix='/converged' conv_top_count=175
	conv_suffix='/not_converged' conv_top_count=15

	sf=0.8 sf_count=38
		conv_suffix='/converged' conv_count=33
		conv_suffix='/not_converged' conv_count=5
	sf=0.9 sf_count=38
		conv_suffix='/converged' conv_count=33
		conv_suffix='/not_converged' conv_count=5
	sf=1.0 sf_count=38
		conv_suffix='/converged' conv_count=36
		conv_suffix='/not_converged' conv_count=2
	sf=1.1 sf_count=38
		conv_suffix='/converged' conv_count=37
		conv_suffix='/not_converged' conv_count=1
	sf=1.2 sf_count=38
		conv_suffix='/converged' conv_count=36
		conv_suffix='/not_converged' conv_count=2
============================================================
============================================================
step=3, group_handle='hih':

sf_top_count=175
	conv_suffix='/converged' conv_top_count=174
	conv_suffix='/not_converged' conv_top_count=1

	sf=0.8 sf_count=35
		conv_suffix='/converged' conv_count=35
		conv_suffix='/not_converged' conv_count=0
	sf=0.9 sf_count=35
		conv_suffix='/converged' conv_count=35
		conv_suffix='/not_converged' conv_count=0
	sf=1.0 sf_count=34
		conv_suffix='/converged' conv_count=34
		conv_suffix='/not_converged' conv_count=0
	sf=1.1 sf_count=35
		conv_suffix='/converged' conv_count=35
		conv_suffix='/not_converged' conv_count=0
	sf=1.2 sf_count=36
		conv_suffix='/converged' conv_count=35
		conv_suffix='/not_converged' conv_count=1
============================================================
============================================================
step=4, group_handle='imp':

sf_top_count=8521
	conv_suffix='/converged' conv_top_count=8170
	conv_suffix='/not_converged' conv_top_count=351

	sf=0.8 sf_count=1335
		conv_suffix='/converged' conv_count=1195
		conv_suffix='/not_converged' conv_count=140
	sf=0.9 sf_count=1758
		conv_suffix='/converged' conv_count=1664
		conv_suffix='/not_converged' conv_count=94
	sf=1.0 sf_count=1766
		conv_suffix='/converged' conv_count=1725
		conv_suffix='/not_converged' conv_count=41
	sf=1.1 sf_count=1846
		conv_suffix='/converged' conv_count=1820
		conv_suffix='/not_converged' conv_count=26
	sf=1.2 sf_count=1816
		conv_suffix='/converged' conv_count=1766
		conv_suffix='/not_converged' conv_count=50

To show that can query processes by date

Manualyl, from classification above:

num_ok = 190 + 8521 # (host_scf/finished_ok + imp/finished_ok, cause hih is subset of the latter)
num_fail = 3 + 1892 # 
num_tot = num_ok + num_fail
failure_rate = num_fail / num_tot
failure_rate, num_tot

(0.1786724495568546, 10606)

So 10606 workchains are grouped of a total of a total of 31520. That's interesting. What are all these ungrouped workchains? Should find out!

Answer: ah, it's just the kkr_startpot_wc and kkr_imp_sub_wc, so the subworkflows of the grouped kkr_scf_wc and kkr_imp_wc.

To check that this is the case, let's count all kkr_scf_wc and kkr_imp_wc by query. They should roughly equate to the numbers from the classification, rather than the one from the simple query above.

num_kkr_scf_wc = jutools.process.query_processes(node_types=[WorkChainNode], process_label='kkr_scf_wc').count()
num_kkr_imp_wc = jutools.process.query_processes(node_types=[WorkChainNode], process_label='kkr_imp_wc').count()
num_kkr_scf_wc + num_kkr_imp_wc

10611

Yes, so that fits again (the extra 5 wcs here are in the aiida_kkr_tutorial groups).

Doublecheck ProcessClassifier counts

Plot completion matrix

WARNING: duplicates: found 3 workchains for scale_factor=0.8, embedding symbol Sr:Sr
WARNING: duplicates: found 2 workchains for scale_factor=0.8, embedding symbol Tc:Tc
WARNING: duplicates: found 2 workchains for scale_factor=0.8, embedding symbol Ru:Ru

	Be	Mg	Al	K	Ca	Sc	Ti	V	Cr	Mn	...	Hf	Ta	W	Re	Os	Ir	Pt	Au	Tl	Pb
X	5	4	5	4	4	5	4	4	5	5	...	2	3	3	4	5	5	5	5	4	2
H	4	5	5	5	4	5	4	5	5	5	...	2	3	4	5	5	4	5	5	5	3
Li	4	5	5	5	3	4	5	5	5	4	...	1	3	4	5	5	5	5	5	5	3
Be	5	4	4	4	4	5	4	4	5	5	...	2	3	4	5	5	5	5	4	5	3
B	4	5	5	5	4	5	5	5	4	5	...	2	3	3	5	5	5	4	4	5	3
C	5	4	5	5	4	5	5	5	5	5	...	2	3	4	5	5	5	4	5	5	3
N	5	5	4	5	4	4	4	5	4	5	...	2	3	4	2	2	3	3	5	5	3
O	5	5	5	5	4	4	4	4	4	4	...	2	3	2	3	3	2	4	4	5	3
F	4	5	5	4	4	5	5	5	5	4	...	2	3	2	5	5	5	4	5	5	3
Na	1	5	3	4	3	5	5	4	2	4	...	1	3	3	2	3	3	4	4	4	2
Mg	4	5	5	5	3	5	5	4	4	5	...	2	2	4	5	5	5	5	5	5	2
Al	5	2	5	5	4	5	4	5	3	5	...	2	3	3	4	5	4	5	5	5	3
Si	4	4	4	5	3	5	5	5	5	5	...	2	3	3	5	5	5	5	5	5	3
P	5	5	5	5	4	5	5	5	5	5	...	2	3	4	4	5	5	5	5	5	3
S	5	4	5	5	4	5	5	4	5	5	...	2	3	4	5	5	5	5	5	5	3
Cl	5	4	4	5	4	4	5	5	4	4	...	2	3	4	4	3	4	4	4	4	3
K	0	3	0	5	2	3	1	1	0	0	...	1	2	0	0	1	1	1	1	4	2
Ca	2	5	3	4	4	4	3	2	3	3	...	2	3	3	3	3	3	3	3	4	1
Sc	3	4	4	5	4	5	5	4	4	3	...	2	3	4	4	3	4	4	4	5	2
Ti	5	5	5	3	4	5	5	5	4	4	...	2	3	4	4	4	4	4	5	5	2
V	5	5	5	5	4	4	4	5	5	5	...	2	3	4	4	4	5	4	5	5	2
Cr	5	5	5	5	4	5	4	3	5	5	...	2	3	4	5	5	5	5	5	4	2
Mn	5	5	5	5	4	4	4	4	5	5	...	2	3	4	5	4	5	5	5	5	2
Fe	5	5	5	5	3	4	4	5	5	5	...	2	2	4	5	5	5	5	4	5	3
Co	5	5	5	5	3	4	4	5	4	4	...	2	3	4	4	5	5	5	4	5	3
Ni	4	5	5	5	4	5	5	5	5	5	...	1	3	3	5	4	5	5	5	5	3
Cu	5	5	5	5	3	4	5	4	5	5	...	2	3	4	4	5	5	5	3	5	3
Zn	5	5	5	4	4	5	5	5	4	5	...	2	2	3	4	5	5	5	4	5	3
Ga	0	3	0	5	2	3	2	1	0	1	...	2	1	1	2	2	2	2	2	4	3
Ge	4	4	4	5	3	5	4	4	4	4	...	2	2	4	4	3	4	4	4	4	2
As	4	4	4	5	4	5	5	5	5	5	...	2	3	4	5	5	4	5	5	4	2
Se	4	2	5	5	4	4	5	4	5	5	...	2	3	3	5	5	4	5	5	5	3
Rb	5	0	5	0	3	2	0	0	0	0	...	0	0	0	0	0	0	0	0	5	2
Sr	0	4	2	4	3	3	2	2	1	2	...	2	2	1	2	2	2	2	3	1	2
Y	2	4	3	5	3	5	4	3	3	3	...	2	3	2	3	3	2	3	3	4	1
Zr	3	5	4	4	4	5	4	3	4	4	...	2	2	4	4	2	3	4	4	5	2
Nb	4	4	5	4	4	5	5	4	4	5	...	2	3	4	3	3	3	4	5	5	2
Mo	5	5	4	5	4	4	5	5	5	5	...	2	3	4	4	3	4	5	5	5	2
Tc	5	5	5	5	4	4	5	5	5	5	...	2	2	4	5	5	5	5	5	5	2
Ru	5	4	5	4	3	5	4	5	4	5	...	2	2	3	5	5	4	4	4	5	3
Rh	5	4	5	4	4	5	5	4	5	4	...	1	3	4	5	4	4	5	5	5	3
Pd	5	5	4	5	4	5	5	5	5	4	...	1	2	4	5	5	5	5	4	5	3
Ag	5	4	5	4	4	4	4	5	5	5	...	2	3	3	5	5	3	5	5	3	3
Cd	5	5	5	5	4	5	5	5	5	5	...	2	3	4	5	5	5	4	5	4	3
In	0	3	0	5	2	3	2	1	1	1	...	2	1	1	2	2	2	2	2	5	3
Sb	4	5	5	4	4	5	5	4	3	5	...	2	3	4	4	4	4	5	5	5	2
Te	4	5	5	4	4	4	5	5	5	5	...	2	3	4	5	5	5	5	5	5	2
Cs	5	2	4	4	4	0	5	5	5	4	...	0	0	4	0	0	0	0	5	5	2
Ba	5	2	4	5	0	2	0	0	0	0	...	2	0	0	0	0	1	1	1	5	2
La	0	0	0	0	0	0	0	0	0	0	...	0	0	0	0	0	0	0	0	0	0
Hf	5	4	5	5	4	4	3	1	2	2	...	2	2	2	2	2	2	2	3	5	3
Ta	2	5	4	5	4	5	3	4	1	4	...	2	3	2	3	3	3	4	4	5	2
Re	4	4	4	5	3	5	3	5	4	4	...	2	3	4	5	5	5	5	5	5	1
Os	5	5	5	5	4	4	5	4	5	5	...	2	3	4	5	5	3	5	5	5	2
Ir	4	4	5	5	4	4	5	3	4	5	...	2	3	4	5	5	5	3	5	5	3
Pt	5	5	5	2	4	5	4	4	5	5	...	2	3	4	5	4	5	5	5	5	3
Au	5	5	5	5	4	5	5	5	5	4	...	2	3	3	5	5	5	5	5	5	3
Hg	5	5	5	5	4	4	5	4	4	5	...	2	2	4	4	5	5	5	5	5	3
Tl	5	5	4	3	4	5	5	4	5	4	...	2	2	4	4	5	5	4	4	5	3
Pb	5	5	5	5	4	5	4	5	5	5	...	2	2	4	5	5	5	4	5	4	3

60 rows × 38 columns

Successfully loaded plotting profile from file json/plotting_profile/tables.json.

'/Users/wasmer/src/wasmer/aiida_kkr_ML_potential/notebooks/data_generation/claix/img/tables/step4_completion_matrix_converged.html'

Convergence statistics

{0.8: 0.8948159278737791,
 0.9: 0.9465301478953356,
 1.0: 0.9767836919592299,
 1.1: 0.9859154929577465,
 1.2: 0.9724669603524229}

Runtime statistics

imp_embeddings_for_ml/host_scf
imp_embeddings_for_ml/host_scf/failed
imp_embeddings_for_ml/host_scf/finished_ok
imp_embeddings_for_ml/host_scf/scale_factor_0.8
imp_embeddings_for_ml/host_scf/scale_factor_0.8/failed
imp_embeddings_for_ml/host_scf/scale_factor_0.8/finished_ok
imp_embeddings_for_ml/host_scf/scale_factor_0.9
imp_embeddings_for_ml/host_scf/scale_factor_0.9/failed
imp_embeddings_for_ml/host_scf/scale_factor_0.9/finished_ok
imp_embeddings_for_ml/host_scf/scale_factor_1.0
imp_embeddings_for_ml/host_scf/scale_factor_1.0/failed
imp_embeddings_for_ml/host_scf/scale_factor_1.0/finished_ok
imp_embeddings_for_ml/host_scf/scale_factor_1.1
imp_embeddings_for_ml/host_scf/scale_factor_1.1/failed
imp_embeddings_for_ml/host_scf/scale_factor_1.1/finished_ok
imp_embeddings_for_ml/host_scf/scale_factor_1.2
imp_embeddings_for_ml/host_scf/scale_factor_1.2/failed
imp_embeddings_for_ml/host_scf/scale_factor_1.2/finished_ok
imp_embeddings_for_ml/host_gf
imp_embeddings_for_ml/host_gf/failed
imp_embeddings_for_ml/host_gf/finished_ok
imp_embeddings_for_ml/host_gf/scale_factor_0.8
imp_embeddings_for_ml/host_gf/scale_factor_0.8/failed
imp_embeddings_for_ml/host_gf/scale_factor_0.8/finished_ok
imp_embeddings_for_ml/host_gf/scale_factor_0.9
imp_embeddings_for_ml/host_gf/scale_factor_0.9/failed
imp_embeddings_for_ml/host_gf/scale_factor_0.9/finished_ok
imp_embeddings_for_ml/host_gf/scale_factor_1.0
imp_embeddings_for_ml/host_gf/scale_factor_1.0/failed
imp_embeddings_for_ml/host_gf/scale_factor_1.0/finished_ok
imp_embeddings_for_ml/host_gf/scale_factor_1.1
imp_embeddings_for_ml/host_gf/scale_factor_1.1/failed
imp_embeddings_for_ml/host_gf/scale_factor_1.1/finished_ok
imp_embeddings_for_ml/host_gf/scale_factor_1.2
imp_embeddings_for_ml/host_gf/scale_factor_1.2/failed
imp_embeddings_for_ml/host_gf/scale_factor_1.2/finished_ok
imp_embeddings_for_ml/imp
imp_embeddings_for_ml/imp/failed
imp_embeddings_for_ml/imp/finished_ok
imp_embeddings_for_ml/imp/scale_factor_0.8
imp_embeddings_for_ml/imp/scale_factor_0.8/failed
imp_embeddings_for_ml/imp/scale_factor_0.8/finished_ok
imp_embeddings_for_ml/imp/scale_factor_0.9
imp_embeddings_for_ml/imp/scale_factor_0.9/failed
imp_embeddings_for_ml/imp/scale_factor_0.9/finished_ok
imp_embeddings_for_ml/imp/scale_factor_1.0
imp_embeddings_for_ml/imp/scale_factor_1.0/failed
imp_embeddings_for_ml/imp/scale_factor_1.0/finished_ok
imp_embeddings_for_ml/imp/scale_factor_1.1
imp_embeddings_for_ml/imp/scale_factor_1.1/failed
imp_embeddings_for_ml/imp/scale_factor_1.1/finished_ok
imp_embeddings_for_ml/imp/scale_factor_1.2
imp_embeddings_for_ml/imp/scale_factor_1.2/failed
imp_embeddings_for_ml/imp/scale_factor_1.2/finished_ok

count    8706.000000
mean       49.804586
std        65.943595
min         2.022200
25%        23.423175
50%        30.299351
75%        42.822800
max      1777.841431
Name: Total running time, dtype: float64

120.4440895473837

Note that the workchain count here is exactly the same as the finished_ok workchain count in the process classification below. So the total running times could only be extracted from finished_ok workchains.

Step2 HostSCF Submission plan

See Step2 notebook.

Step3 Host GF Write-out Submission plan

Successfully loaded plotting profile from file json/plotting_profile/tables.json.

Loading BokehJS ...

Will write HTML table plot to file img/tables/step3_submission-plan.html. 

Step4 Submission plan

The EmbeddingsEnumerator defined the Step4 submission plan: which imp:host kkr_imp_wc should be submitted.

This number is of course larger than the output of Step4: the actual number of finished_ok kkr_imp_wc workflows.

Successfully loaded 1860 embedding combinations from file json/step4_submission_plan/scale_factor_0.8.json.
Successfully loaded 2100 embedding combinations from file json/step4_submission_plan/scale_factor_0.9.json.
Successfully loaded 2040 embedding combinations from file json/step4_submission_plan/scale_factor_1.0.json.
Successfully loaded 2100 embedding combinations from file json/step4_submission_plan/scale_factor_1.1.json.
Successfully loaded 2160 embedding combinations from file json/step4_submission_plan/scale_factor_1.2.json.

Let's spell the numbers out a bit more.

scale_factor 0.8: 60 * 31 = 1860 embeddings (with host-host (excluded): 1891)
scale_factor 0.9: 60 * 35 = 2100 embeddings (with host-host (excluded): 2135)
scale_factor 1.0: 60 * 34 = 2040 embeddings (with host-host (excluded): 2074)
scale_factor 1.1: 60 * 35 = 2100 embeddings (with host-host (excluded): 2135)
scale_factor 1.2: 60 * 36 = 2160 embeddings (with host-host (excluded): 2196)
Submission plan Step4 total embeddings count: 10260, with host-host embeddings (from Step3): 10431.

So now we got 10260 (10431 with host-host) kkr_imp_wc workflows as submission plan for Step4.

The questions to answer now are:

• What is the Step4 submission rate? I.e. how much % of workflows from the plan were actually run.
• How many of those actually finished_ok? How many failed?

Successfully loaded plotting profile from file json/plotting_profile/tables.json.

Loading BokehJS ...

Will write HTML table plot to file img/tables/step4_submission-plan.html. 

But even before we classify, we can already do a reduction. Because we only have fully augmented data points in the submission plan with all 5 scale factors for the intersection of the host elements: The input host element intersection only consists of 26 elements: ['Be', 'Mg', 'Al', 'K', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Tc', 'Ru', 'Pd', 'Ag', 'Cd', 'Cs', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Tl'].

More results inspections

Inspector: Find missing, count duplicates

Limit search of embedding symbols with duplicate or missing workchains to process states None, process class 'kkr_imp_wc', and exit_statuses None.


----------------------------------------
scale_factor=0.8:
There are 1860 symbols_emb specified by the enumerator.
There are 1927 workchains in group 'imp_embeddings_for_ml/imp/scale_factor_0.8'.
I looked for workchains with condition 'duplicate' and parameters: process_cls 'kkr_imp_wc', process_states ['created', 'running', 'waiting', 'finished', 'excepted', 'killed'], exit_statuses [0, 1, 2, 10, 11, 141, 142, 143, 144, 145].
I found 70 workchains matching this condition and parameters.
Furthermore, 1827 symbols_emb are only represented with one workchain node matching these parameters.

Number embedding symbols with more than one workchain: 33.
Duplicates: dict_keys(['Hf:Mn', 'Ca:Be', 'Ta:Pb', 'Nb:Ir', 'Ge:Cr', 'Mg:Pb', 'Rb:Ag', 'Ge:Ir', 'Ga:Cr', 'Rb:Ti', 'Ti:Pt', 'Ta:Ru', 'K:Pd', 'Ga:Cu', 'Sr:Ni', 'La:Pt', 'In:Pd', 'Hf:Cu', 'In:Cu', 'Cl:Mn', 'Tl:Tl', 'Cs:Re', 'Ca:Cr', 'Nb:Re', 'Tc:Tc', 'Os:Os', 'Pt:Pt', 'Pb:Pb', 'Ru:Ru', 'Ag:Ag', 'Pd:Pd', 'Ba:Ba', 'Sr:Sr'])

Number of embedding symbols with zero workchains, i.e. missing: 0.
Missing: []

----------------------------------------
scale_factor=0.9:
There are 2100 symbols_emb specified by the enumerator.
There are 2127 workchains in group 'imp_embeddings_for_ml/imp/scale_factor_0.9'.
I looked for workchains with condition 'duplicate' and parameters: process_cls 'kkr_imp_wc', process_states ['created', 'running', 'waiting', 'finished', 'excepted', 'killed'], exit_statuses [0, 1, 2, 10, 11, 141, 142, 143, 144, 145].
I found 30 workchains matching this condition and parameters.
Furthermore, 2085 symbols_emb are only represented with one workchain node matching these parameters.

Number embedding symbols with more than one workchain: 15.
Duplicates: dict_keys(['Ca:Ca', 'Al:Al', 'Mn:Mn', 'Nb:Nb', 'Ba:Ba', 'Fe:Fe', 'Zn:Zn', 'Sr:Sr', 'Au:Au', 'K:K', 'Mg:Mg', 'Sc:Sc', 'Cu:Cu', 'Ag:Ag', 'Zr:Zr'])

Number of embedding symbols with zero workchains, i.e. missing: 0.
Missing: []

----------------------------------------
scale_factor=1.0:
There are 2040 symbols_emb specified by the enumerator.
There are 2053 workchains in group 'imp_embeddings_for_ml/imp/scale_factor_1.0'.
I looked for workchains with condition 'duplicate' and parameters: process_cls 'kkr_imp_wc', process_states ['created', 'running', 'waiting', 'finished', 'excepted', 'killed'], exit_statuses [0, 1, 2, 10, 11, 141, 142, 143, 144, 145].
I found 0 workchains matching this condition and parameters.
Furthermore, 2040 symbols_emb are only represented with one workchain node matching these parameters.

Number embedding symbols with more than one workchain: 0.
Duplicates: dict_keys([])

Number of embedding symbols with zero workchains, i.e. missing: 0.
Missing: []

----------------------------------------
scale_factor=1.1:
There are 2100 symbols_emb specified by the enumerator.
There are 2124 workchains in group 'imp_embeddings_for_ml/imp/scale_factor_1.1'.
I looked for workchains with condition 'duplicate' and parameters: process_cls 'kkr_imp_wc', process_states ['created', 'running', 'waiting', 'finished', 'excepted', 'killed'], exit_statuses [0, 1, 2, 10, 11, 141, 142, 143, 144, 145].
I found 22 workchains matching this condition and parameters.
Furthermore, 2089 symbols_emb are only represented with one workchain node matching these parameters.

Number embedding symbols with more than one workchain: 11.
Duplicates: dict_keys(['Y:Y', 'Pt:Pt', 'Al:Al', 'V:V', 'Be:Be', 'Tl:Tl', 'Ag:Ag', 'Nb:Nb', 'K:K', 'Fe:Fe', 'Ti:Ti'])

Number of embedding symbols with zero workchains, i.e. missing: 0.
Missing: []

----------------------------------------
scale_factor=1.2:
There are 2160 symbols_emb specified by the enumerator.
There are 2182 workchains in group 'imp_embeddings_for_ml/imp/scale_factor_1.2'.
I looked for workchains with condition 'duplicate' and parameters: process_cls 'kkr_imp_wc', process_states ['created', 'running', 'waiting', 'finished', 'excepted', 'killed'], exit_statuses [0, 1, 2, 10, 11, 141, 142, 143, 144, 145].
I found 26 workchains matching this condition and parameters.
Furthermore, 2147 symbols_emb are only represented with one workchain node matching these parameters.

Number embedding symbols with more than one workchain: 13.
Duplicates: dict_keys(['Hf:Hf', 'Al:Al', 'Ca:Ca', 'Cu:Cu', 'Co:Co', 'Nb:Nb', 'Zn:Zn', 'Pd:Pd', 'Fe:Fe', 'Sr:Sr', 'Cd:Cd', 'Y:Y', 'Ti:Ti'])

Number of embedding symbols with zero workchains, i.e. missing: 0.
Missing: []

Runtime statistics

----------------------------------------
scale_factor 0.8:

---------------------------------------------------------------------------
KeyError                                  Traceback (most recent call last)
/tmp/ipykernel_1294104/2818564824.py in <module>
      2     print(40*'-')
      3     print(f"scale_factor {scale_factor}:")
----> 4     all_terminated_wcs = elmts.imp.output.of(scale_factor=scale_factor)['excepted']\
      5     + elmts.imp.output.of(scale_factor=scale_factor)['killed']\
      6     + python_util.flatten_list_of_lists(elmts.imp.output.of(scale_factor=scale_factor)['finished'].values())

KeyError: 'excepted'

Check recently submitted workchains WIP

Here we want to check if the most recently submitted workchains had some common problems.

Now check why the failed ones failed.

Investigate failed

Look at the elements of the failed kkr_im_wc. Is there a trend?

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Make sure that no imp wcs had wrong code input kkr=kkrhost, kkrimp=kkrhost.

Delete excepted/killed workchains WIP

Visualize one kkr_imp_wc