Dataset Augmentation WorkChain

Dataset Augmentation WorkChain#

Dataset Augmentation WorkChain
workchainaiida_trains_pot.datasetaugmentation.datasetaugmentation_wc.datasetaugmentation_wc.DatasetAugmentationWorkChain

WorkChain to generate a training dataset.

Inputs:

  • clusters, Namespace
    • interatomic_distance, (Int, Float, NoneType), optional – Interatomic distance. Default: uuid: 46f1bacb-95cc-437d-87b5-075371c227b3 (unstored) value: 1.5
    • max_atoms, (Int, NoneType), optional – Maximum number of atoms in each cluster. Default: uuid: 39cce013-2235-4465-a840-3ff6e527476b (unstored) value: 10
    • n_clusters, (Int, NoneType), optional – Number of clusters to generate. Default: uuid: 4758a61c-6d13-4926-9f9c-45fa8dad209e (unstored) value: 20
  • do_check_vacuum, (Bool, NoneType), optional – Check if vacuum along non periodic directions is enough and add it if necessary. Default: uuid: 90ce8aa5-2fa8-4777-ac18-2baebaaa7117 (unstored) value: True
  • do_clusters, (Bool, NoneType), optional – Add clusters to the dataset. Default: uuid: 6a2bdbe4-3d2d-43e5-8c54-af244cd6723f (unstored) value: True
  • do_input, (Bool, NoneType), optional – Add input structures to the dataset. Default: uuid: 7fa296ae-c650-4cb6-9b59-f7ba5a3bd3a7 (unstored) value: True
  • do_isolated, (Bool, NoneType), optional – Add isolated atoms configurations to the dataset. Default: uuid: 23fd39d8-a7c2-4b81-a186-8563f931bbbf (unstored) value: True
  • do_rattle_strain_defects, (Bool, NoneType), optional – Perform rattle calculations (random atomic displacements, cell stretch/compression, vacancies. Permutations and replacements are not yet implemented). Default: uuid: 25b79baa-e0bd-4c38-9ecd-f7eb80b9b856 (unstored) value: True
  • do_replication, (Bool, NoneType), optional – Replicate structures to have a minimum distance between atoms greater than min_dist. Default: uuid: 8059fb7d-e803-4b0a-b8e5-24d9fac84266 (unstored) value: True
  • do_slabs, (Bool, NoneType), optional – Add slabs to the dataset. Default: uuid: cc837349-b7dc-4a4d-a06e-20a71b133a49 (unstored) value: True
  • do_substitution, (Bool, NoneType), optional – Add substituted structures to the dataset. Default: uuid: 294da24c-c2c8-4ed6-baff-546f2e6b2598 (unstored) value: True
  • metadata, Namespace
    • call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
    • description, (str, NoneType), optional, is_metadata – Description to set on the process node.
    • disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
    • label, (str, NoneType), optional, is_metadata – Label to set on the process node.
    • store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
  • replicate, Namespace
    • max_atoms, (Int, NoneType), optional – Maximum number of atoms in the supercell. Stronger criteria respect to min_dist. Default: uuid: d786121a-7bbd-44f0-8fde-21dc734f8df7 (unstored) value: 450
    • min_dist, (Int, Float, NoneType), optional – Minimum distance between atoms in PBC replicas, unless max_atoms is reached. Default: uuid: dd1f1dc3-abd1-4e39-9812-029bbea2ae88 (unstored) value: 18.0
  • rsd, Namespace
    • params, Namespace
      • frac_vacancies, (Int, Float, NoneType), optional – Fraction of configurations with vacancies. Default: uuid: 32e41bea-fc85-4bd5-a7a4-3fc9c7e45d55 (unstored) value: 0.3
      • max_compressive_strain, (Int, Float, NoneType), optional – Maximum compressive strain factor. Cell can be compressed up to this fraction of cell parameters. Default: uuid: 6402e5de-e5bd-46e1-9b88-c3508a2aa7d2 (unstored) value: 0.2
      • max_tensile_strain, (Int, Float, NoneType), optional – Maximum tensile strain factor. Cell can be stretched up to this fraction of cell parameters. Default: uuid: 6256deeb-35bc-4d3e-865c-f69efba77f23 (unstored) value: 0.6
      • n_configs, (Int, NoneType), optional – Number of configurations to generate per each input structure. Default: uuid: c184041e-bf27-4c81-84d1-4a00d0f13e4e (unstored) value: 50
      • rattle_fraction, (Int, Float, NoneType), optional – Atoms are displaced by a rattle_fraction of the minimum interatomic distance. Default: uuid: a7418eb9-b4a9-4368-a024-f9dd804f9f65 (unstored) value: 0.3
      • vacancies_per_config, (Int, NoneType), optional – Number of vacancies per configuration. Default: uuid: 5250ed24-7e93-4af2-b4d6-8148d3b1332b (unstored) value: 2
  • slabs, Namespace
    • max_atoms, (Int, NoneType), optional – Maximum number of atoms. Default: uuid: a284e39d-2ead-463c-9d75-d218ef8f7643 (unstored) value: 450
    • miller_indices, (List, NoneType), optional – List of lists with the Miller indices. Default: uuid: f19b1fc7-8920-4435-9bef-4983de58e5f6 (unstored) value: [[1, 1, 1], [1, 1, 0], [1, 0, 0]]
    • min_thickness, (Int, Float, NoneType), optional – Minimum thickness of the slab. Default: uuid: edcba4b2-dc89-433b-ac74-e8404be3096a (unstored) value: 10.0
  • structures, PESData, required – PESData, dataset containing input structures.
  • substitution, Namespace
    • structures_fraction, (Int, Float, NoneType), optional – Fraction of structures to be substituted. Default: uuid: 0ed9d8e3-711d-401b-be03-aef1b9a6f29d (unstored) value: 0.2
    • switches_fraction, (Int, Float, NoneType), optional – Fraction of atoms to be substituted. Default: uuid: a9dad98a-66e2-42b0-b582-a953c39c0e8a (unstored) value: 0.2
  • vacuum, (Int, Float, NoneType), optional – Minimum vacuum along non periodic directions. Default: uuid: 2a90ac52-8b1a-4f15-a836-d64e4c6e84c7 (unstored) value: 15.0

Outputs:

  • structures, Namespace – Augmented datasets.

Outline:

check_inputs(Check inputs.)
if(do_replication)
    replicate(Replicate structures.)
run_dataset_generation(Generate datasets.)