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Datasets:
atomology
/
PseudoAtomicOrbitalsDatasets

Tags:
physics
pseudopotentials
atomic orbitals
License:
Dataset card Files
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The dataset viewer is not available for this subset.
Cannot get the split names for the config 'default' of the dataset.
Exception:    SplitsNotFoundError
Message:      The split names could not be parsed from the dataset config.
Traceback:    Traceback (most recent call last):
                File "/usr/local/lib/python3.14/site-packages/datasets/inspect.py", line 286, in get_dataset_config_info
                  for split_generator in builder._split_generators(
                                         ~~~~~~~~~~~~~~~~~~~~~~~~~^
                      StreamingDownloadManager(base_path=builder.base_path, download_config=download_config)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                  )
                  ^
                File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/harbor/harbor.py", line 171, in _split_generators
                  raise DataFilesNotFoundError("No task.toml or instruction.md files found")
              datasets.exceptions.DataFilesNotFoundError: No task.toml or instruction.md files found
              
              The above exception was the direct cause of the following exception:
              
              Traceback (most recent call last):
                File "/src/services/worker/src/worker/job_runners/config/split_names.py", line 68, in compute_split_names_from_streaming_response
                  for split in get_dataset_split_names(
                               ~~~~~~~~~~~~~~~~~~~~~~~^
                      path=dataset,
                      ^^^^^^^^^^^^^
                      config_name=config,
                      ^^^^^^^^^^^^^^^^^^^
                      token=hf_token,
                      ^^^^^^^^^^^^^^^
                  )
                  ^
                File "/usr/local/lib/python3.14/site-packages/datasets/inspect.py", line 340, in get_dataset_split_names
                  info = get_dataset_config_info(
                      path,
                  ...<6 lines>...
                      **config_kwargs,
                  )
                File "/usr/local/lib/python3.14/site-packages/datasets/inspect.py", line 291, in get_dataset_config_info
                  raise SplitsNotFoundError("The split names could not be parsed from the dataset config.") from err
              datasets.inspect.SplitsNotFoundError: The split names could not be parsed from the dataset config.

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PseudoAtomicOrbitalsDatasets

Test data for PseudoAtomicOrbitals.jl: pseudopotential files (UPF) and reference files, distributed as lazy Julia artifacts.

List of datasets

  • Si: silicon, s and p valence only (NC scalar and full, US, PAW)
  • Cu: copper, hard 3d with semicore, weakly bound 4p, unbound 4d (NC, UPF v1 US, PAW)
  • Pt: platinum, 5d spin–orbit, missing 6p (NC scalar and full, UPF v1 US, fully relativistic PAW)
  • Bi: bismuth, 6p spin–orbit (NC scalar and full)
  • Pb: lead, fully relativistic ultrasoft, 6p spin–orbit
  • CrI3: the pseudopotentials and hand-made pw2wannier90 atom_proj_ext files of the CrI3 exchange project

Each datasets/<name>/README.md lists the source, type, PP_CHI content, SHA-256 and license of every file. It is part of the artifact, so the license notices travel with the files.

Licenses

The pseudopotentials keep the licenses of their libraries: PseudoDojo (CC BY 4.0), pslibrary (GNU GPL) and GBRV (GNU GPL). Everything else in this repository is MIT.

Making the artifacts

datasets/<name>/ becomes the artifact <name>. Tarballs live on the artifacts branch, which hosts the download URLs:

julia --project make_artifacts.jl dryrun   # list folders newer than their tarball
julia --project make_artifacts.jl          # write artifacts/*.tar.gz and Artifacts.toml
julia --project make_artifacts.jl local    # the same, with file:// URLs for local tests

Only folders committed on main are packed. The artifacts branch must exist (create it once with git branch artifacts).
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