Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Implementing MaterialsTrajectoryDataset #266

Merged
merged 4 commits into from
Aug 6, 2024
Merged

Implementing MaterialsTrajectoryDataset #266

merged 4 commits into from
Aug 6, 2024

Conversation

laserkelvin
Copy link
Collaborator

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
feat: added materials trajectory subclass
0529e22
@laserkelvin
feat: adding mptraj to datasets namespace
fc74379 
Signed-off-by: Lee, Kin Long Kelvin <kin.long.kelvin.lee@intel.com>
@laserkelvin laserkelvin added enhancement New feature or request data Issues related to data loading, pipelining, etc. labels Aug 5, 2024
@laserkelvin laserkelvin requested a review from melo-gonzo August 5, 2024 23:53
melo-gonzo
melo-gonzo approved these changes Aug 6, 2024
View reviewed changes
Copy link
Collaborator

@melo-gonzo melo-gonzo left a comment •
edited
Loading

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Seems like some of the pytests are unhappy, otherwise LGTM!

@laserkelvin
Copy link
Collaborator Author

laserkelvin commented Aug 6, 2024 •
edited
Loading

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
Open
@laserkelvin laserkelvin merged commit b7bc8fd into IntelLabs:main Aug 6, 2024
1 of 3 checks passed
@laserkelvin laserkelvin deleted the mptraj-dataset branch August 6, 2024 16:02
@laserkelvin laserkelvin mentioned this pull request Aug 8, 2024
Merged
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@melo-gonzo melo-gonzo melo-gonzo approved these changes

Assignees
No one assigned
Labels
data Issues related to data loading, pipelining, etc. enhancement New feature or request
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@laserkelvin @melo-gonzo