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The dataset generation failed
Error code: DatasetGenerationError
Exception: TypeError
Message: int() argument must be a string, a bytes-like object or a real number, not 'NoneType'
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1520, in _prepare_split_single
for key, record in generator:
^^^^^^^^^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 613, in wrapped
for item in generator(*args, **kwargs):
~~~~~~~~~^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/webdataset/webdataset.py", line 130, in _generate_examples
for example_idx, example in enumerate(self._get_pipeline_from_tar(tar_path, tar_iterator)):
~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/webdataset/webdataset.py", line 34, in _get_pipeline_from_tar
for filename, f in tar_iterator:
^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/utils/track.py", line 49, in __iter__
for x in self.generator(*self.args):
~~~~~~~~~~~~~~^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/utils/file_utils.py", line 1405, in _iter_from_urlpath
with xopen(urlpath, "rb", download_config=download_config, block_size=0) as f:
~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/utils/file_utils.py", line 982, in xopen
file_obj = fs.open(paths[0], mode)
File "<string>", line 3, in open
File "/usr/local/lib/python3.14/unittest/mock.py", line 1176, in __call__
return self._mock_call(*args, **kwargs)
~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/unittest/mock.py", line 1180, in _mock_call
return self._execute_mock_call(*args, **kwargs)
~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/unittest/mock.py", line 1247, in _execute_mock_call
result = effect(*args, **kwargs)
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 786, in wrapped
tracker.files[urlpath] = {"read": 0, "size": int(f.size)}
~~~^^^^^^^^
TypeError: int() argument must be a string, a bytes-like object or a real number, not 'NoneType'
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/parquet_and_info.py", line 1369, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
~~~~~~~~~~~~~~~~~~~~~~~~~^
builder, max_dataset_size_bytes=max_dataset_size_bytes
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
)
^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1382, in _prepare_split
for job_id, done, content in self._prepare_split_single(
~~~~~~~~~~~~~~~~~~~~~~~~~~^
gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
):
^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1560, in _prepare_split_single
raise DatasetGenerationError("An error occurred while generating the dataset") from e
datasets.exceptions.DatasetGenerationError: An error occurred while generating the datasetNeed help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
zip unknown | __key__ string | __url__ string |
|---|---|---|
"UEsDBAoAAAAAAEUhgVsAAAAAAAAAAAAAAAAHABwAODZfMF8yL1VUCQADclstaXJbLWl1eAsAAQSoXQcABIQAAABQSwMEFAAAAAg(...TRUNCATED) | all-pdf-xyz/701/Possible-TS/cm2c01346_si_001-xyz_no_footer.rm_footer_blocks/86_0_2 | "hf://datasets/JawLeighy/GoldDIGR-calculation-intermediates@3632aa69f9465bec107e3ca2652cf4a207cd9a0c(...TRUNCATED) |
"UEsDBAoAAAAAAEYhgVsAAAAAAAAAAAAAAAAHABwANjNfMF8xL1VUCQADdFstaXRbLWl1eAsAAQSoXQcABIQAAABQSwMEFAAAAAg(...TRUNCATED) | all-pdf-xyz/701/Possible-TS/cm2c01346_si_001-xyz_no_footer.rm_footer_blocks/63_0_1 | "hf://datasets/JawLeighy/GoldDIGR-calculation-intermediates@3632aa69f9465bec107e3ca2652cf4a207cd9a0c(...TRUNCATED) |
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"UEsDBAoAAAAAAEghgVsAAAAAAAAAAAAAAAAIABwAMTRfLTFfMi9VVAkAA3dbLWl3Wy1pdXgLAAEEqF0HAASEAAAAUEsDBBQAAAA(...TRUNCATED) | all-pdf-xyz/701/Possible-TS/cm2c01346_si_001-xyz_no_footer.rm_footer_blocks/14_-1_2 | "hf://datasets/JawLeighy/GoldDIGR-calculation-intermediates@3632aa69f9465bec107e3ca2652cf4a207cd9a0c(...TRUNCATED) |
"UEsDBAoAAAAAAEEgTVsAAAAAAAAAAAAAAAAHABwANTNfMV8yL1VUCQAD+bHsaOGx7Gh1eAsAAQSoXQcABIQAAABQSwMEFAAAAAg(...TRUNCATED) | all-pdf-xyz/701/Possible-TS/cm2c01346_si_001-xyz_no_footer.rm_footer_blocks/53_1_2 | "hf://datasets/JawLeighy/GoldDIGR-calculation-intermediates@3632aa69f9465bec107e3ca2652cf4a207cd9a0c(...TRUNCATED) |
"UEsDBAoAAAAAAEghgVsAAAAAAAAAAAAAAAAHABwANjBfMV8xL1VUCQADd1staXdbLWl1eAsAAQSoXQcABIQAAABQSwMEFAAAAAg(...TRUNCATED) | all-pdf-xyz/701/Possible-TS/cm2c01346_si_001-xyz_no_footer.rm_footer_blocks/60_1_1 | "hf://datasets/JawLeighy/GoldDIGR-calculation-intermediates@3632aa69f9465bec107e3ca2652cf4a207cd9a0c(...TRUNCATED) |
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"UEsDBAoAAAAAAEkhgVsAAAAAAAAAAAAAAAAIABwANTBfLTFfMS9VVAkAA3pbLWl6Wy1pdXgLAAEEqF0HAASEAAAAUEsDBBQAAAA(...TRUNCATED) | all-pdf-xyz/701/Possible-TS/cm2c01346_si_001-xyz_no_footer.rm_footer_blocks/50_-1_1 | "hf://datasets/JawLeighy/GoldDIGR-calculation-intermediates@3632aa69f9465bec107e3ca2652cf4a207cd9a0c(...TRUNCATED) |
"UEsDBAoAAAAAAEohgVsAAAAAAAAAAAAAAAAHABwAMjhfMV8yL1VUCQADe1staXtbLWl1eAsAAQSoXQcABIQAAABQSwMEFAAAAAg(...TRUNCATED) | all-pdf-xyz/701/Possible-TS/cm2c01346_si_001-xyz_no_footer.rm_footer_blocks/28_1_2 | "hf://datasets/JawLeighy/GoldDIGR-calculation-intermediates@3632aa69f9465bec107e3ca2652cf4a207cd9a0c(...TRUNCATED) |
End of preview.
GoldDIGR — Calculation Intermediates
Intermediate computational-chemistry results from the GoldDIGR reaction-discovery pipeline:
extracted/processed geometries (all-pdf-xyz), transition-state searches (Possible-TS,
TSOPT), IRC paths, frequency calculations, reaction-class labels, and HDF5 result bundles,
organized by publisher source (ACS, RSC, Wiley, AAAS, SpringerNature, CellPress, JPCC).
What this is / isn't
- Included: computed and derived data only — XYZ geometries, TS candidates, optimized
structures, IRC trajectories, xtb/ORCA outputs (
.out/.xyz/.charges/.gradient), reaction-class and HDF5 result archives. - NOT included (deliberately): raw publisher PDFs, supplementary-information packages, downloaded HTML, and PDF→text conversions — these are copyrighted source material and are kept private. Every archive here was content-verified to be free of raw PDFs.
Layout
Archives keep their original Publisher/subset/name.tar.gz path. File names encode the stage,
e.g. *-all-pdf-xyz-TSOPT-RxnClass-H5.tar.gz, *-Possible-TS, *-IRC, *_pdf-xyz-h5.
Provenance note
Geometries are derived from the supporting information of published papers; cite the original publications when using specific structures. This repository contains only computed intermediates, not the source articles.
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