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Implementing MaterialsTrajectoryDataset #266

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merged 4 commits into from
Aug 6, 2024
Merged

Implementing MaterialsTrajectoryDataset #266

merged 4 commits into from
Aug 6, 2024

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laserkelvin
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This PR adds a subclass of Materials Project as the MaterialsTrajectoryDataset, which focuses specifically on energy/force/stress regression tasks.

For the energy, we use the corrected total energy key, allowing the dataset to be used with ForceRegressionTask without further modification.

@laserkelvin laserkelvin added enhancement New feature or request data Issues related to data loading, pipelining, etc. labels Aug 5, 2024
melo-gonzo
melo-gonzo approved these changes Aug 6, 2024
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Seems like some of the pytests are unhappy, otherwise LGTM!

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laserkelvin commented Aug 6, 2024 •
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Commit 99a90d9 adds a more informative exception handling. The pytests fail because we don't have a devset for MPTraj yet, and I hesitated making one immediately for reasons mentioned in #267

I'll merge the PR for now and tracking the missing devset in #268

@laserkelvin laserkelvin mentioned this pull request Aug 6, 2024
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@laserkelvin laserkelvin merged commit b7bc8fd into IntelLabs:main Aug 6, 2024
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@laserkelvin laserkelvin deleted the mptraj-dataset branch August 6, 2024 16:02
@laserkelvin laserkelvin mentioned this pull request Aug 8, 2024
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