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Dataset api #334

Merged
merged 18 commits into from
Jan 29, 2025
Merged

Dataset api #334

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ab608ba
Initial commit of dataset API
chrisiacovella Dec 19, 2024
f1d0d92
Adding in doc strings; change to logging errors in validation and ret…
chrisiacovella Dec 19, 2024
8a36c5f
Adding in jupyter notebook examples. Fixing missing deepcopy when ad…
chrisiacovella Jan 10, 2025
431c47d
adding tests
chrisiacovella Jan 10, 2025
de42c7f
adding more tests.
chrisiacovella Jan 10, 2025
9393197
Adding unit validation at record level; adding description of unit sy…
chrisiacovella Jan 13, 2025
4649d85
Additional tests, updates to how record access works, updates to the …
chrisiacovella Jan 13, 2025
06acd51
more tests
chrisiacovella Jan 17, 2025
1ef3005
more tests
chrisiacovella Jan 17, 2025
ab34fd1
move add_properties logic to the Record class to allow direct initial…
chrisiacovella Jan 17, 2025
ca3a5f1
Updated tests and jupyter notebook
chrisiacovella Jan 17, 2025
b3d6801
refactored UnitSystem to use class attributes to create a GlobalUnitS…
chrisiacovella Jan 18, 2025
87ec88d
added in qm_curation as test; revised properties/units more as a result
chrisiacovella Jan 22, 2025
6b3b1ca
curation baseclass now has a function for computing the dipole moment…
chrisiacovella Jan 22, 2025
e21f6c4
Merge remote-tracking branch 'origin/main' into dataset_api
chrisiacovella Jan 23, 2025
5a96a57
added in "new" curation scripts for qm9, spice 1, spice 2, and tmqm. …
chrisiacovella Jan 23, 2025
08d50a9
aded phalkethoh; fixed some issues where the record name prefix is no…
chrisiacovella Jan 24, 2025
a581f5c
added ani2x curation; additional assert statements ensure name of rec…
chrisiacovella Jan 24, 2025
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5 changes: 5 additions & 0 deletions modelforge-curate/MANIFEST.in
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include MANIFEST.in

graft modelforge
global-exclude *.py[cod] __pycache__ *.so

1 change: 1 addition & 0 deletions modelforge-curate/modelforge/curate/__init__.py
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from ._version import __version__
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